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

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                               ,,#################################,,                 
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                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = final008.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.05  12.3  11.51  #1
| 28>   H  11.48  12.35  12.37  #2
| 29>   H  11.75  13.11  10.88  #3
| 30>   C  11.93  10.93  10.91  #4
| 31>   H  12.36  10.92  9.92  #5
| 32>   H  12.51  10.21  11.44  #6
| 33>   C  10.45  10.43  11.06  #7
| 34>   H  9.8  11.31  10.85  #8
| 35>   H  10.46  10.01  12.06  #9
| 36>   C  10.11  9.42  10.11  #10
| 37>   H  10.79  8.58  10.08  #11
| 38>   H  10.1  9.96  9.14  #12
| 39>   O  8.84  8.85  10.45  #13
| 40>   H  8.15  9.52  10.71  #14
| 41>   O  13.37  12.52  11.89  #15
| 42>   H  13.54  11.91  12.55  #16
| 43>   O  8.78  11.3  14.58  #17
| 44>   H  8.9  11.87  13.8  #18
| 45>   H  8.67  10.44  14.08  #19
| 46>   O  7.3  7.01  12.13  #20
| 47>   H  6.34  6.88  12.35  #21
| 48>   H  7.43  6.62  11.26  #22
| 49>   O  10.33  8.32  7.13  #23
| 50>   H  9.73  7.59  7.38  #24
| 51>   H  11.13  7.9  7.48  #25
| 52>   O  9.49  14.78  10.35  #26
| 53>   H  8.99  15.36  9.77  #27
| 54>   H  9.93  14.28  9.66  #28
| 55>   O  10.8  15.58  12.77  #29
| 56>   H  10.42  15.1  11.99  #30
| 57>   H  11.31  16.17  12.19  #31
| 58>   O  5.81  10.61  15.91  #32
| 59>   H  6.67  10.69  15.48  #33
| 60>   H  5.66  9.73  16.18  #34
| 61>   O  8.94  16.65  7.86  #35
| 62>   H  8.63  16.8  6.96  #36
| 63>   H  9.81  17.09  7.87  #37
| 64>   O  7.78  13.75  7.05  #38
| 65>   H  8.03  13.6  6.13  #39
| 66>   H  8.63  13.84  7.48  #40
| 67>   O  14.99  11.21  9.31  #41
| 68>   H  14.59  10.99  10.16  #42
| 69>   H  14.89  12.17  9.12  #43
| 70>   O  13.15  10.91  6.29  #44
| 71>   H  12.22  10.8  6.22  #45
| 72>   H  13.42  10.69  7.18  #46
| 73>   O  4.46  6.85  11.87  #47
| 74>   H  3.54  6.7  11.49  #48
| 75>   H  4.17  6.88  12.79  #49
| 76>   O  8.34  4.77  13.74  #50
| 77>   H  8.4  3.9  13.35  #51
| 78>   H  8.12  5.24  12.92  #52
| 79>   O  6.97  11.04  10.82  #53
| 80>   H  7.18  11.09  9.9  #54
| 81>   H  6.2  10.4  10.89  #55
| 82>   O  11  7.06  12.53  #56
| 83>   H  10.65  7.87  12.94  #57
| 84>   H  10.19  6.76  12.11  #58
| 85>   O  8.33  16.85  14.65  #59
| 86>   H  9.06  16.87  14.09  #60
| 87>   H  8.74  16.75  15.55  #61
| 88>   O  14.49  14.94  12.01  #62
| 89>   H  14.1  14.08  12.13  #63
| 90>   H  15.41  14.67  11.96  #64
| 91>   O  10.35  13.41  8.14  #65
| 92>   H  11.12  14.02  8.18  #66
| 93>   H  10.5  12.61  7.57  #67
| 94>   O  14.99  12.86  14.44  #68
| 95>   H  14.93  11.89  14.26  #69
| 96>   H  14.16  13.05  14.92  #70
| 97>   O  12.72  17.03  11.14  #71
| 98>   H  13.51  16.44  11.2  #72
| 99>   H  12.97  17.91  11.39  #73
|100>   O  11.14  10.63  15.85  #74
|101>   H  11.82  11.25  16.12  #75
|102>   H  10.46  11.23  15.54  #76
|103>   O  8.11  6.7  8.52  #77
|104>   H  7.2  7.01  8.25  #78
|105>   H  8.36  7.4  9.16  #79
|106>   O  8.28  4.65  10.55  #80
|107>   H  7.35  4.46  10.72  #81
|108>   H  8.36  4.88  9.65  #82
|109>   O  15.18  14.38  9.16  #83
|110>   H  15.29  15.33  9.05  #84
|111>   H  15.03  14.29  10.16  #85
|112>   O  13.22  7.05  7.65  #86
|113>   H  13.42  7.15  6.72  #87
|114>   H  12.89  6.16  7.68  #88
|115>   O  10.28  14.32  15.16  #89
|116>   H  9.46  14.35  15.71  #90
|117>   H  10.3  14.77  14.3  #91
|118>   O  8.68  5.8  5.53  #92
|119>   H  8.15  5.41  6.28  #93
|120>   H  8.23  6.66  5.5  #94
|121>   O  12.09  9.45  13.66  #95
|122>   H  12.3  8.6  14.09  #96
|123>   H  11.67  9.93  14.42  #97
|124>   O  8.67  8.71  13.73  #98
|125>   H  8.31  8.3  14.48  #99
|126>   H  8.34  8.13  13.02  #100
|127>   O  10.41  10.77  5.99  #101
|128>   H  9.94  9.92  6.17  #102
|129>   H  9.86  11.35  5.44  #103
|130>   O  8.31  12.81  12.3  #104
|131>   H  8.47  13.47  11.66  #105
|132>   H  7.73  12.18  11.89  #106
|133>   O  14.68  10.38  13.76  #107
|134>   H  15.31  9.9  13.24  #108
|135>   H  13.8  9.96  13.6  #109
|136>   Q  0.6645  6.5$  21.31$  9.52$
|137>   Q  0.6645  6.12$  19.81$  9.68$
|138>   Q  -1.3290  5.95$  20.63$  9.55$
|139>   Q  0.6645  10$  20.15$  15.23$
|140>   Q  0.6645  8.67$  20.17$  15.83$
|141>   Q  -1.3290  9.43$  19.93$  15.79$
|142>   Q  0.6645  11.97$  13.31$  15.74$
|143>   Q  0.6645  13.02$  13.41$  16.83$
|144>   Q  -1.3290  12.64$  13.04$  16.19$
|145>   Q  0.6645  21.32$  12.35$  8.91$
|146>   Q  0.6645  22.29$  12.16$  7.76$
|147>   Q  -1.3290  21.71$  11.94$  8.31$
|148>   Q  0.6645  4.92$  15.52$  5.88$
|149>   Q  0.6645  6$  16.16$  4.95$
|150>   Q  -1.3290  5.26$  15.78$  5.13$
|151>   Q  0.6645  6.53$  4.48$  14.44$
|152>   Q  0.6645  5.66$  3.98$  15.5$
|153>   Q  -1.3290  5.79$  4.36$  14.8$
|154>   Q  0.6645  9.74$  13.5$  21.16$
|155>   Q  0.6645  11.19$  12.95$  21.6$
|156>   Q  -1.3290  10.46$  12.98$  21.14$
|157>   Q  0.6645  13.97$  7.94$  4.33$
|158>   Q  0.6645  13.98$  6.35$  4.73$
|159>   Q  -1.3290  14.12$  7.22$  4.8$
|160>   Q  0.6645  8.19$  0.19$  8.48$
|161>   Q  0.6645  7.67$  1.55$  9.24$
|162>   Q  -1.3290  8.05$  0.78$  9.13$
|163>   Q  0.6645  9.3$  13.36$  4.04$
|164>   Q  0.6645  8.02$  12.51$  3.8$
|165>   Q  -1.3290  8.64$  12.86$  4.27$
|166>   Q  0.6645  13.64$  16.6$  15.05$
|167>   Q  0.6645  14.56$  15.8$  14.23$
|168>   Q  -1.3290  14.33$  16.13$  14.93$
|169>   Q  0.6645  5.44$  16.64$  12.23$
|170>   Q  0.6645  4.52$  17.62$  11.47$
|171>   Q  -1.3290  5.24$  17.37$  11.86$
|172>   Q  0.6645  4.49$  12.69$  4.39$
|173>   Q  0.6645  5.62$  13.58$  4.75$
|174>   Q  -1.3290  5.11$  12.94$  4.85$
|175>   Q  0.6645  6.13$  18.3$  15.67$
|176>   Q  0.6645  5.42$  17.08$  16.17$
|177>   Q  -1.3290  5.73$  17.82$  16.25$
|178>   Q  0.6645  6.89$  10.7$  7.27$
|179>   Q  0.6645  7.61$  11.95$  7.52$
|180>   Q  -1.3290  7.24$  11.29$  7.76$
|181>   Q  0.6645  8.58$  10.71$  0.81$
|182>   Q  0.6645  9.6$  11.39$  -0.12$
|183>   Q  -1.3290  9.17$  10.74$  0.22$
|184>   Q  0.6645  20.06$  15.4$  10.48$
|185>   Q  0.6645  19.55$  16.29$  9.47$
|186>   Q  -1.3290  19.76$  16.11$  10.22$
|187>   Q  0.6645  14.06$  12.47$  5.51$
|188>   Q  0.6645  13.96$  13.98$  5.08$
|189>   Q  -1.3290  14.24$  13.17$  5.06$
|190>   Q  0.6645  19.46$  14.53$  6.91$
|191>   Q  0.6645  17.97$  14.77$  6.83$
|192>   Q  -1.3290  18.74$  14.88$  7.14$
|193>   Q  0.6645  13.46$  16.36$  6.01$
|194>   Q  0.6645  12.59$  15.2$  6.69$
|195>   Q  -1.3290  12.84$  15.72$  6.07$
|196>   Q  0.6645  14.67$  19.2$  8.16$
|197>   Q  0.6645  13.06$  19.03$  8.18$
|198>   Q  -1.3290  13.85$  19.31$  8.43$
|199>   Q  0.6645  10.56$  3.37$  6.57$
|200>   Q  0.6645  10.15$  2.57$  7.76$
|201>   Q  -1.3290  10.07$  3.22$  7.23$
|202>   Q  0.6645  16.47$  18.54$  12.53$
|203>   Q  0.6645  17.27$  17.21$  12.46$
|204>   Q  -1.3290  16.95$  17.96$  12.17$
|205>   Q  0.6645  17.32$  8.15$  13.1$
|206>   Q  0.6645  16.98$  6.96$  13.93$
|207>   Q  -1.3290  17.33$  7.73$  13.81$
|208>   Q  0.6645  11.93$  21.7$  14.88$
|209>   Q  0.6645  12.36$  20.31$  14.23$
|210>   Q  -1.3290  11.91$  21.04$  14.35$
|211>   Q  0.6645  7.03$  14.18$  13.2$
|212>   Q  0.6645  7.12$  15.4$  14.09$
|213>   Q  -1.3290  6.75$  14.86$  13.56$
|214>   Q  0.6645  11.99$  2.79$  15.7$
|215>   Q  0.6645  11.3$  4.21$  15.64$
|216>   Q  -1.3290  11.94$  3.63$  15.49$
|217>   Q  0.6645  11.59$  7.65$  0.7$
|218>   Q  0.6645  12.99$  8.09$  0.49$
|219>   Q  -1.3290  12.17$  8.14$  0.4$
|220>   Q  0.6645  2.35$  1.81$  10.09$
|221>   Q  0.6645  2.62$  2.66$  8.82$
|222>   Q  -1.3290  2.41$  1.95$  9.26$
|223>   Q  0.6645  15.75$  5.47$  14.75$
|224>   Q  0.6645  15.3$  6.08$  13.43$
|225>   Q  -1.3290  15.79$  5.65$  13.94$
|226>   Q  0.6645  7.87$  7.81$  16.85$
|227>   Q  0.6645  6.71$  7.01$  16.2$
|228>   Q  -1.3290  7.24$  7.67$  16.3$
|229>   Q  0.6645  16.14$  12.76$  17.23$
|230>   Q  0.6645  16.21$  12.23$  18.57$
|231>   Q  -1.3290  16.34$  12.18$  17.78$
|232>   Q  0.6645  21.66$  6.82$  11.93$
|233>   Q  0.6645  22$  6.88$  10.48$
|234>   Q  -1.3290  21.47$  6.73$  11.11$
|235>   Q  0.6645  3.11$  16.21$  13.51$
|236>   Q  0.6645  4.33$  15.36$  14.09$
|237>   Q  -1.3290  3.63$  15.53$  13.58$
|238>   Q  0.6645  15.69$  6.39$  9.47$
|239>   Q  0.6645  14.49$  7.16$  9.06$
|240>   Q  -1.3290  15.1$  6.99$  9.56$
|241>   Q  0.6645  6.4$  16.07$  8.6$
|242>   Q  0.6645  6.55$  14.63$  7.98$
|243>   Q  -1.3290  6.13$  15.31$  8.36$
|244>   Q  0.6645  2.67$  12.29$  15.67$
|245>   Q  0.6645  1.48$  12.88$  16.54$
|246>   Q  -1.3290  2.29$  12.81$  16.24$
|247>   Q  0.6645  0.1$  10.69$  11.47$
|248>   Q  0.6645  1.26$  11.71$  11.17$
|249>   Q  -1.3290  0.49$  11.46$  11.42$
|250>   Q  0.6645  6.78$  10.48$  2.31$
|251>   Q  0.6645  6.49$  11.85$  1.88$
|252>   Q  -1.3290  6.95$  11.29$  2.27$
|253>   Q  0.6645  16.45$  12.17$  3.28$
|254>   Q  0.6645  15.42$  13.21$  3.17$
|255>   Q  -1.3290  15.97$  12.7$  2.85$
|256>   Q  0.6645  10.17$  8.32$  18.04$
|257>   Q  0.6645  9.88$  9.13$  16.78$
|258>   Q  -1.3290  9.91$  8.43$  17.25$
|259>   Q  0.6645  2.66$  16.58$  10.36$
|260>   Q  0.6645  4.05$  15.9$  10.37$
|261>   Q  -1.3290  3.49$  16.48$  10.14$
|262>   Q  0.6645  12.27$  2.06$  5.21$
|263>   Q  0.6645  12.54$  3.6$  5.28$
|264>   Q  -1.3290  12.08$  2.88$  5.24$
|265>   Q  0.6645  3.51$  4.05$  13.78$
|266>   Q  0.6645  2.3$  3.95$  12.75$
|267>   Q  -1.3290  2.74$  4.24$  13.43$
|268>   Q  0.6645  13.66$  7.47$  17.88$
|269>   Q  0.6645  13.69$  6.03$  17.31$
|270>   Q  -1.3290  13.63$  6.63$  17.92$
|271>   Q  0.6645  9.62$  5.56$  15.27$
|272>   Q  0.6645  9.97$  6.32$  16.5$
|273>   Q  -1.3290  10.03$  5.71$  15.96$
|274>   Q  0.6645  3.89$  7.3$  18.15$
|275>   Q  0.6645  2.98$  8.34$  17.5$
|276>   Q  -1.3290  3.35$  7.59$  17.56$
|277>   Q  0.6645  21.59$  7.66$  16.17$
|278>   Q  0.6645  20.84$  8.81$  15.5$
|279>   Q  -1.3290  21.53$  8.38$  15.71$
|280>   Q  0.6645  12.94$  12.26$  1.49$
|281>   Q  0.6645  12.97$  13.81$  1.4$
|282>   Q  -1.3290  12.62$  13.05$  1.48$
|283>   Q  0.6645  7.09$  4.76$  18.06$
|284>   Q  0.6645  6.5$  5.84$  18.85$
|285>   Q  -1.3290  7.14$  5.41$  18.55$
|286>   Q  0.6645  17.93$  18.23$  6.37$
|287>   Q  0.6645  18.64$  17$  6.74$
|288>   Q  -1.3290  18.6$  17.75$  6.5$
|289>   Q  0.6645  10.09$  3.28$  3.94$
|290>   Q  0.6645  9.12$  4.5$  4.27$
|291>   Q  -1.3290  9.33$  3.75$  3.91$
|292>   Q  0.6645  14.45$  18.82$  13.95$
|293>   Q  0.6645  15.46$  20$  14.3$
|294>   Q  -1.3290  15.1$  19.37$  13.83$
|295>   Q  0.6645  12.24$  1.19$  8.43$
|296>   Q  0.6645  13.34$  0.14$  8.49$
|297>   Q  -1.3290  12.93$  0.79$  8.14$
|298>   Q  0.6645  0.49$  4.95$  8.52$
|299>   Q  0.6645  1.58$  4.25$  7.89$
|300>   Q  -1.3290  1.2$  4.59$  8.53$
|301>   Q  0.6645  11.71$  8.16$  3.67$
|302>   Q  0.6645  10.59$  7.5$  4.47$
|303>   Q  -1.3290  11.05$  7.68$  3.78$
|304>   Q  0.6645  3.96$  9.1$  9.05$
|305>   Q  0.6645  2.89$  9.21$  7.84$
|306>   Q  -1.3290  3.3$  8.83$  8.54$
|307>   Q  0.6645  7.34$  2.42$  16.57$
|308>   Q  0.6645  5.86$  2.57$  17.05$
|309>   Q  -1.3290  6.66$  2.84$  16.86$
|310>   Q  0.6645  18.7$  11.58$  10.24$
|311>   Q  0.6645  18.06$  12.51$  11.27$
|312>   Q  -1.3290  18.26$  11.76$  10.96$
|313>   Q  0.6645  16.82$  8.5$  18.72$
|314>   Q  0.6645  15.88$  8.1$  19.94$
|315>   Q  -1.3290  16.23$  8.63$  19.36$
|316>   Q  0.6645  14.32$  19.78$  12.1$
|317>   Q  0.6645  13.76$  20.09$  10.7$
|318>   Q  -1.3290  13.73$  19.88$  11.52$
|319>   Q  0.6645  3.67$  1.86$  12.63$
|320>   Q  0.6645  4.82$  1.99$  13.55$
|321>   Q  -1.3290  4.35$  2.21$  12.92$
|322>   Q  0.6645  6.53$  14.52$  18.87$
|323>   Q  0.6645  5.2$  14.02$  19.4$
|324>   Q  -1.3290  5.95$  14.48$  19.46$
|325>   Q  0.6645  21.39$  14.16$  14.24$
|326>   Q  0.6645  20.15$  13.21$  14.5$
|327>   Q  -1.3290  20.59$  13.96$  14.39$
|328>   Q  0.6645  16.57$  11.34$  21.36$
|329>   Q  0.6645  16.76$  10.11$  20.41$
|330>   Q  -1.3290  16.89$  10.6$  21.11$
|331>   Q  0.6645  14.55$  15.41$  16.88$
|332>   Q  0.6645  13.95$  15.25$  18.27$
|333>   Q  -1.3290  14.36$  14.98$  17.55$
|334>   Q  0.6645  15.66$  16.44$  5.87$
|335>   Q  0.6645  15.36$  17.78$  6.4$
|336>   Q  -1.3290  15.2$  17.13$  5.96$
|337>   Q  0.6645  10.36$  20.66$  5.5$
|338>   Q  0.6645  11.57$  21.12$  6.48$
|339>   Q  -1.3290  10.93$  20.61$  6.18$
|340>   Q  0.6645  7.41$  18.25$  9.66$
|341>   Q  0.6645  5.97$  17.76$  10.18$
|342>   Q  -1.3290  6.58$  18$  9.59$
|343>   Q  0.6645  19.33$  8.06$  4.26$
|344>   Q  0.6645  19.05$  9.59$  4.18$
|345>   Q  -1.3290  19.51$  8.89$  4.24$
|346>   Q  0.6645  15.61$  13.84$  20.15$
|347>   Q  0.6645  14.65$  12.66$  20.3$
|348>   Q  -1.3290  15.38$  13.02$  20.27$
|349>   Q  0.6645  7.25$  17.56$  5.54$
|350>   Q  0.6645  8.64$  17.39$  4.99$
|351>   Q  -1.3290  7.91$  17.12$  5.26$
|352>   Q  0.6645  9.71$  8.65$  0.81$
|353>   Q  0.6645  9.93$  7.96$  2.01$
|354>   Q  -1.3290  9.6$  8.01$  1.27$
|355>   Q  0.6645  4.26$  6.02$  14.77$
|356>   Q  0.6645  3.65$  7.09$  15.53$
|357>   Q  -1.3290  3.89$  6.75$  14.84$
|358>   Q  0.6645  14.96$  11.04$  1.65$
|359>   Q  0.6645  13.99$  10.64$  0.45$
|360>   Q  -1.3290  14.23$  10.84$  1.26$
|361>   Q  0.6645  16.83$  7.97$  15.82$
|362>   Q  0.6645  15.93$  6.97$  16.69$
|363>   Q  -1.3290  16.58$  7.5$  16.53$
|364>   Q  0.6645  18.08$  18.65$  15.39$
|365>   Q  0.6645  18.61$  20.22$  15.56$
|366>   Q  -1.3290  18.54$  19.33$  15.7$
|367>   Q  0.6645  4.65$  8.7$  11.3$
|368>   Q  0.6645  4.12$  10.15$  11.13$
|369>   Q  -1.3290  4.64$  9.5$  10.96$
|370>   Q  0.6645  15.28$  4.72$  2.03$
|371>   Q  0.6645  15.35$  5.02$  3.48$
|372>   Q  -1.3290  15.2$  5.21$  2.69$
|373>   Q  0.6645  4.56$  6.06$  3.01$
|374>   Q  0.6645  5.27$  7.35$  2.45$
|375>   Q  -1.3290  4.61$  6.83$  2.7$
|376>   Q  0.6645  19.6$  19.25$  12.17$
|377>   Q  0.6645  19.57$  17.73$  11.88$
|378>   Q  -1.3290  19.93$  18.47$  12.09$
|379>   Q  0.6645  17.79$  16.26$  17.76$
|380>   Q  0.6645  18.44$  16.98$  18.96$
|381>   Q  -1.3290  17.95$  16.4$  18.58$
|382>   Q  0.6645  16.69$  10.04$  11.13$
|383>   Q  0.6645  16.16$  8.66$  10.94$
|384>   Q  -1.3290  16.48$  9.29$  11.41$
|385>   Q  0.6645  7.4$  11.32$  19.51$
|386>   Q  0.6645  6.09$  11.44$  18.65$
|387>   Q  -1.3290  6.56$  11.28$  19.36$
|388>   Q  0.6645  5.01$  14.38$  16.26$
|389>   Q  0.6645  3.81$  15.2$  15.97$
|390>   Q  -1.3290  4.61$  15.06$  15.96$
|391>   Q  0.6645  14.25$  10.03$  19.98$
|392>   Q  0.6645  12.73$  10.37$  20.07$
|393>   Q  -1.3290  13.55$  10.47$  20.2$
|394>   Q  0.6645  10.78$  15.85$  15.96$
|395>   Q  0.6645  10.7$  16.43$  17.42$
|396>   Q  -1.3290  10.83$  16.44$  16.59$
|397>   Q  0.6645  17.9$  16.14$  15.4$
|398>   Q  0.6645  16.5$  16.48$  15.94$
|399>   Q  -1.3290  17.34$  16.52$  15.91$
|400>   Q  0.6645  17.28$  17.71$  3.56$
|401>   Q  0.6645  15.9$  17.71$  4.37$
|402>   Q  -1.3290  16.54$  18.04$  3.92$
|403>   Q  0.6645  0.8$  9.82$  14.81$
|404>   Q  0.6645  0.68$  11.04$  13.82$
|405>   Q  -1.3290  1.07$  10.52$  14.38$
|406>   Q  0.6645  0.47$  7.15$  14.39$
|407>   Q  0.6645  1.12$  5.85$  13.89$
|408>   Q  -1.3290  0.56$  6.48$  13.86$
|409>   Q  0.6645  14.92$  3.96$  5.5$
|410>   Q  0.6645  14.04$  4.64$  6.53$
|411>   Q  -1.3290  14.26$  4.43$  5.76$
|412>   Q  0.6645  10.83$  2.16$  10.04$
|413>   Q  0.6645  9.88$  1.22$  9.27$
|414>   Q  -1.3290  10.6$  1.6$  9.41$
|415>   Q  0.6645  18.73$  8.6$  14.9$
|416>   Q  0.6645  18.92$  8.98$  16.47$
|417>   Q  -1.3290  19.06$  9.02$  15.6$
|418>   Q  0.6645  13.81$  4.65$  15.66$
|419>   Q  0.6645  14.96$  3.98$  16.45$
|420>   Q  -1.3290  14.55$  4.63$  16.11$
|421>   Q  0.6645  5.29$  11.97$  8.6$
|422>   Q  0.6645  4.63$  13.23$  8.97$
|423>   Q  -1.3290  4.67$  12.42$  8.89$
|424>   Q  0.6645  2.67$  8.22$  3.66$
|425>   Q  0.6645  1.23$  8.05$  4.1$
|426>   Q  -1.3290  1.99$  8.39$  4.11$
|427>   Q  0.6645  9.64$  2.12$  12.88$
|428>   Q  0.6645  8.76$  0.97$  13.13$
|429>   Q  -1.3290  8.96$  1.76$  13.2$
|430>   Q  0.6645  8.78$  19.72$  9.2$
|431>   Q  0.6645  9.2$  19.76$  10.71$
|432>   Q  -1.3290  9.08$  19.42$  9.96$
|433>   Q  0.6645  12.52$  16.15$  19.68$
|434>   Q  0.6645  13.4$  15.47$  20.77$
|435>   Q  -1.3290  13.24$  15.77$  20$
|436>   Q  0.6645  2.49$  10.96$  6.1$
|437>   Q  0.6645  2.24$  9.41$  5.72$
|438>   Q  -1.3290  2.61$  10.1$  6.12$
|439>   Q  0.6645  19.07$  6.52$  13.39$
|440>   Q  0.6645  20.49$  5.86$  13.84$
|441>   Q  -1.3290  19.64$  5.9$  13.63$
|442>   Q  0.6645  18.65$  13.93$  16.69$
|443>   Q  0.6645  18.87$  14.34$  18.18$
|444>   Q  -1.3290  19.05$  13.99$  17.43$
|445>   Q  0.6645  6.61$  8.37$  3.61$
|446>   Q  0.6645  7.53$  8.25$  2.47$
|447>   Q  -1.3290  6.8$  8.41$  2.81$
|448>   Q  0.6645  17$  4.67$  8.09$
|449>   Q  0.6645  15.61$  4.31$  8.6$
|450>   Q  -1.3290  16.16$  4.75$  8.18$
|451>   Q  0.6645  16.67$  9.58$  3.78$
|452>   Q  0.6645  16.81$  10.14$  5.19$
|453>   Q  -1.3290  16.92$  10.13$  4.35$
|454>   Q  0.6645  3.01$  11.01$  17.32$
|455>   Q  0.6645  2.71$  10.39$  18.67$
|456>   Q  -1.3290  2.78$  10.4$  17.83$
|457>   Q  0.6645  11.41$  14.52$  4.1$
|458>   Q  0.6645  11.4$  13.8$  2.82$
|459>   Q  -1.3290  11.05$  14.23$  3.44$
|460>   Q  0.6645  16.36$  6.49$  6.92$
|461>   Q  0.6645  15.78$  7.41$  5.79$
|462>   Q  -1.3290  16.38$  7.1$  6.33$
|463>   Q  0.6645  11.48$  8.89$  20.39$
|464>   Q  0.6645  10.32$  9.69$  20.25$
|465>   Q  -1.3290  10.89$  9.19$  19.94$
|466>   Q  0.6645  4.14$  4$  3.92$
|467>   Q  0.6645  5.36$  4.14$  3.03$
|468>   Q  -1.3290  4.83$  4.4$  3.61$
|469>   Q  0.6645  10.91$  17.87$  19.37$
|470>   Q  0.6645  10.26$  16.78$  20.28$
|471>   Q  -1.3290  10.55$  17.11$  19.57$
|472>   Q  0.6645  12.14$  6.72$  15.81$
|473>   Q  0.6645  13.27$  7.85$  15.83$
|474>   Q  -1.3290  12.76$  7.21$  15.52$
|475>   Q  0.6645  16.9$  19.2$  7.82$
|476>   Q  0.6645  16.44$  19.97$  6.54$
|477>   Q  -1.3290  16.43$  19.33$  7.09$
|478>   Q  0.6645  13.68$  4.74$  12.76$
|479>   Q  0.6645  12.85$  3.81$  13.63$
|480>   Q  -1.3290  13.25$  4.04$  12.94$
|481>   Q  0.6645  11.9$  16.95$  4.91$
|482>   Q  0.6645  11.81$  18.18$  4.08$
|483>   Q  -1.3290  11.5$  17.48$  4.42$
|484>   Q  0.6645  5.56$  3.67$  11.86$
|485>   Q  0.6645  4.88$  4.89$  11.4$
|486>   Q  -1.3290  5.41$  4.24$  11.31$
|487>   Q  0.6645  15.07$  9.36$  17.2$
|488>   Q  0.6645  14.39$  10.03$  16.16$
|489>   Q  -1.3290  14.46$  9.42$  16.68$
|490>   Q  0.6645  9.88$  3.78$  11.51$
|491>   Q  0.6645  11.27$  3.64$  12.17$
|492>   Q  -1.3290  10.6$  3.4$  11.74$
|493>   Q  0.6645  7.98$  2.62$  5.03$
|494>   Q  0.6645  8.54$  2.61$  6.38$
|495>   Q  -1.3290  8.11$  2.28$  5.75$
|496>   Q  0.6645  17.8$  18.91$  10.07$
|497>   Q  0.6645  17.5$  20.38$  10$
|498>   Q  -1.3290  17.66$  19.62$  9.67$
|499>   Q  0.6645  10.08$  11.93$  19.44$
|500>   Q  0.6645  10.44$  11.37$  17.99$
|501>   Q  -1.3290  9.99$  11.77$  18.6$
|502>   Q  0.6645  4.55$  11.17$  14.81$
|503>   Q  0.6645  3.09$  10.71$  14.34$
|504>   Q  -1.3290  3.81$  11.19$  14.37$
|505>   Q  0.6645  14.04$  6.9$  11.28$
|506>   Q  0.6645  12.75$  6.81$  12.21$
|507>   Q  -1.3290  13.59$  6.88$  12.02$
|508>   Q  0.6645  17.96$  15.03$  13.69$
|509>   Q  0.6645  19.37$  15.48$  13.34$
|510>   Q  -1.3290  18.56$  15.57$  13.45$
|511>   Q  0.6645  17.19$  3.02$  12.33$
|512>   Q  0.6645  15.99$  3.72$  12.94$
|513>   Q  -1.3290  16.39$  3.24$  12.37$
|514>   Q  0.6645  2.85$  3.56$  6$
|515>   Q  0.6645  3.97$  3.8$  6.86$
|516>   Q  -1.3290  3.21$  3.52$  6.72$
|517>   Q  0.6645  2.04$  6.11$  9.73$
|518>   Q  0.6645  2.48$  7.57$  9.79$
|519>   Q  -1.3290  2.23$  6.84$  10.13$
|520>   Q  0.6645  12.15$  15.85$  9.09$
|521>   Q  0.6645  13.24$  14.86$  8.9$
|522>   Q  -1.3290  12.49$  15.18$  8.79$
|523>   Q  0.6645  15.93$  10$  7.99$
|524>   Q  0.6645  16.54$  8.96$  7.09$
|525>   Q  -1.3290  16.5$  9.7$  7.44$
|526>   Q  0.6645  8.3$  20.36$  12.9$
|527>   Q  0.6645  9.74$  20.74$  12.78$
|528>   Q  -1.3290  8.96$  20.76$  12.58$
|529>   Q  0.6645  11.87$  17.88$  15.7$
|530>   Q  0.6645  12.89$  18.95$  16.04$
|531>   Q  -1.3290  12.51$  18.4$  15.52$
|532>   Q  0.6645  5.43$  11.15$  5.48$
|533>   Q  0.6645  4.63$  9.98$  6.03$
|534>   Q  -1.3290  5.34$  10.37$  5.83$
|535>   Q  0.6645  8.18$  15.12$  17.57$
|536>   Q  0.6645  8.98$  13.85$  18.09$
|537>   Q  -1.3290  8.61$  14.37$  17.51$
|538>   Q  0.6645  13.52$  5.7$  2.31$
|539>   Q  0.6645  12.18$  6.33$  2.75$
|540>   Q  -1.3290  12.67$  5.81$  2.33$
|541>   Q  0.6645  2.72$  15.05$  7.97$
|542>   Q  0.6645  4.13$  15.42$  7.86$
|543>   Q  -1.3290  3.42$  15.11$  7.57$
|544>   Q  0.6645  7.36$  16.48$  2.33$
|545>   Q  0.6645  7.95$  15.68$  3.39$
|546>   Q  -1.3290  7.6$  15.78$  2.63$
|547>   Q  0.6645  9.08$  1.84$  15.21$
|548>   Q  0.6645  8.6$  0.78$  16.24$
|549>   Q  -1.3290  8.99$  1.48$  16.01$
|550>   Q  0.6645  6.72$  8.81$  5.55$
|551>   Q  0.6645  6.52$  7.38$  5.97$
|552>   Q  -1.3290  6.74$  7.97$  5.45$
|553>   Q  0.6645  8.71$  17.21$  18.32$
|554>   Q  0.6645  7.47$  17.39$  17.23$
|555>   Q  -1.3290  7.97$  17.08$  17.87$
|556>   Q  0.6645  18.38$  6.98$  10.04$
|557>   Q  0.6645  18.97$  8.14$  9$
|558>   Q  -1.3290  18.71$  7.36$  9.32$
|559>   Q  0.6645  7.03$  13.17$  17.22$
|560>   Q  0.6645  5.83$  12.43$  16.81$
|561>   Q  -1.3290  6.25$  13.03$  17.19$
|562>   Q  0.6645  18.23$  10.87$  17.88$
|563>   Q  0.6645  19.62$  10.53$  17.89$
|564>   Q  -1.3290  18.87$  10.44$  18.18$
|565>   Q  0.6645  18.09$  6.5$  5.6$
|566>   Q  0.6645  19.64$  6.28$  5.28$
|567>   Q  -1.3290  18.79$  6.2$  5.19$
|568>   Q  0.6645  17.16$  4.95$  11.54$
|569>   Q  0.6645  18.66$  5.2$  11.43$
|570>   Q  -1.3290  17.84$  5.36$  11.28$
|571>   Q  0.6645  1.09$  13.2$  12.51$
|572>   Q  0.6645  2$  14.27$  13.31$
|573>   Q  -1.3290  1.3$  13.91$  12.94$
|574>   Q  0.6645  11.77$  4.13$  8.25$
|575>   Q  0.6645  13.21$  3.96$  8.84$
|576>   Q  -1.3290  12.59$  4.29$  8.35$
|577>   Q  0.6645  13.11$  0.41$  12.95$
|578>   Q  0.6645  13.78$  1.82$  12.88$
|579>   Q  -1.3290  13.75$  0.97$  12.93$
|580>   Q  0.6645  3.91$  12.36$  10.98$
|581>   Q  0.6645  3.65$  11.87$  12.48$
|582>   Q  -1.3290  3.49$  11.98$  11.65$
|583>   Q  0.6645  19.72$  10.14$  8.38$
|584>   Q  0.6645  18.26$  10.4$  8.44$
|585>   Q  -1.3290  19.02$  10.28$  8.79$
|586>   Q  0.6645  8.99$  20.57$  7.02$
|587>   Q  0.6645  7.56$  20.02$  7.18$
|588>   Q  -1.3290  8.29$  20.36$  7.45$
|589>   Q  0.6645  15.71$  17.49$  10.29$
|590>   Q  0.6645  14.45$  17.64$  9.55$
|591>   Q  -1.3290  15.19$  17.29$  9.69$
|592>   Q  0.6645  5.67$  14.11$  11.1$
|593>   Q  0.6645  4.57$  14.54$  11.94$
|594>   Q  -1.3290  4.9$  14.31$  11.22$
|595>   Q  0.6645  10.97$  19.01$  7.63$
|596>   Q  0.6645  10.61$  18.53$  9.07$
|597>   Q  -1.3290  10.97$  18.46$  8.29$
|598>   Q  0.6645  17.1$  15.08$  4.72$
|599>   Q  0.6645  16.11$  13.92$  5.24$
|600>   Q  -1.3290  16.59$  14.66$  5.26$
|601>   Q  0.6645  3.56$  10.9$  3.73$
|602>   Q  0.6645  3.73$  10.98$  2.21$
|603>   Q  -1.3290  3.62$  11.27$  3$
|604>   Q  0.6645  15.13$  2.18$  9.24$
|605>   Q  0.6645  15.13$  2.97$  10.56$
|606>   Q  -1.3290  14.9$  2.79$  9.76$
|607>   Q  0.6645  19.54$  9.87$  11.57$
|608>   Q  0.6645  20.54$  8.69$  11.55$
|609>   Q  -1.3290  20.16$  9.39$  11.86$
|610>   Q  0.6645  5.88$  4.42$  5.57$
|611>   Q  0.6645  6.42$  3.47$  6.73$
|612>   Q  -1.3290  6.01$  4.15$  6.39$
|613>   Q  0.6645  21.52$  14.34$  10.63$
|614>   Q  0.6645  20.96$  12.99$  11.02$
|615>   Q  -1.3290  20.95$  13.73$  10.6$
|616>   Q  0.6645  4.71$  6.95$  7.78$
|617>   Q  0.6645  5.6$  5.74$  7.58$
|618>   Q  -1.3290  5.41$  6.54$  7.74$
|619>   Q  0.6645  17.96$  12.97$  14$
|620>   Q  0.6645  16.49$  13.24$  14.35$
|621>   Q  -1.3290  17.32$  13.41$  14.31$
|622>   Q  0.6645  7.52$  18.21$  13.76$
|623>   Q  0.6645  6.3$  18.79$  13.05$
|624>   Q  -1.3290  6.92$  18.8$  13.59$
|625>   Q  0.6645  3.02$  12.24$  7.66$
|626>   Q  0.6645  2.7$  13.42$  6.67$
|627>   Q  -1.3290  2.56$  12.67$  7.04$
|628>   Q  0.6645  13.29$  9.92$  2.76$
|629>   Q  0.6645  13.11$  10.2$  4.41$
|630>   Q  -1.3290  13.11$  9.76$  3.62$
|631>   Q  0.6645  5.39$  2.17$  8.51$
|632>   Q  0.6645  5.83$  3.34$  9.44$
|633>   Q  -1.3290  5.95$  2.71$  8.88$
|634>   Q  0.6645  17.31$  14.33$  10.19$
|635>   Q  0.6645  18.17$  14.89$  11.3$
|636>   Q  -1.3290  17.55$  14.44$  10.99$
|637>   Q  0.6645  18.8$  5.37$  15.7$
|638>   Q  0.6645  18.06$  6.37$  16.59$
|639>   Q  -1.3290  18.61$  5.74$  16.44$
|640>   Q  0.6645  19.79$  10.99$  13.28$
|641>   Q  0.6645  19.49$  10.91$  14.74$
|642>   Q  -1.3290  19.61$  11.31$  14.03$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.050000   12.300000   11.510000
  H     11.480000   12.350000   12.370000
  H     11.750000   13.110000   10.880000
  C     11.930000   10.930000   10.910000
  H     12.360000   10.920000    9.920000
  H     12.510000   10.210000   11.440000
  C     10.450000   10.430000   11.060000
  H      9.800000   11.310000   10.850000
  H     10.460000   10.010000   12.060000
  C     10.110000    9.420000   10.110000
  H     10.790000    8.580000   10.080000
  H     10.100000    9.960000    9.140000
  O      8.840000    8.850000   10.450000
  H      8.150000    9.520000   10.710000
  O     13.370000   12.520000   11.890000
  H     13.540000   11.910000   12.550000
  O      8.780000   11.300000   14.580000
  H      8.900000   11.870000   13.800000
  H      8.670000   10.440000   14.080000
  O      7.300000    7.010000   12.130000
  H      6.340000    6.880000   12.350000
  H      7.430000    6.620000   11.260000
  O     10.330000    8.320000    7.130000
  H      9.730000    7.590000    7.380000
  H     11.130000    7.900000    7.480000
  O      9.490000   14.780000   10.350000
  H      8.990000   15.360000    9.770000
  H      9.930000   14.280000    9.660000
  O     10.800000   15.580000   12.770000
  H     10.420000   15.100000   11.990000
  H     11.310000   16.170000   12.190000
  O      5.810000   10.610000   15.910000
  H      6.670000   10.690000   15.480000
  H      5.660000    9.730000   16.180000
  O      8.940000   16.650000    7.860000
  H      8.630000   16.800000    6.960000
  H      9.810000   17.090000    7.870000
  O      7.780000   13.750000    7.050000
  H      8.030000   13.600000    6.130000
  H      8.630000   13.840000    7.480000
  O     14.990000   11.210000    9.310000
  H     14.590000   10.990000   10.160000
  H     14.890000   12.170000    9.120000
  O     13.150000   10.910000    6.290000
  H     12.220000   10.800000    6.220000
  H     13.420000   10.690000    7.180000
  O      4.460000    6.850000   11.870000
  H      3.540000    6.700000   11.490000
  H      4.170000    6.880000   12.790000
  O      8.340000    4.770000   13.740000
  H      8.400000    3.900000   13.350000
  H      8.120000    5.240000   12.920000
  O      6.970000   11.040000   10.820000
  H      7.180000   11.090000    9.900000
  H      6.200000   10.400000   10.890000
  O     11.000000    7.060000   12.530000
  H     10.650000    7.870000   12.940000
  H     10.190000    6.760000   12.110000
  O      8.330000   16.850000   14.650000
  H      9.060000   16.870000   14.090000
  H      8.740000   16.750000   15.550000
  O     14.490000   14.940000   12.010000
  H     14.100000   14.080000   12.130000
  H     15.410000   14.670000   11.960000
  O     10.350000   13.410000    8.140000
  H     11.120000   14.020000    8.180000
  H     10.500000   12.610000    7.570000
  O     14.990000   12.860000   14.440000
  H     14.930000   11.890000   14.260000
  H     14.160000   13.050000   14.920000
  O     12.720000   17.030000   11.140000
  H     13.510000   16.440000   11.200000
  H     12.970000   17.910000   11.390000
  O     11.140000   10.630000   15.850000
  H     11.820000   11.250000   16.120000
  H     10.460000   11.230000   15.540000
  O      8.110000    6.700000    8.520000
  H      7.200000    7.010000    8.250000
  H      8.360000    7.400000    9.160000
  O      8.280000    4.650000   10.550000
  H      7.350000    4.460000   10.720000
  H      8.360000    4.880000    9.650000
  O     15.180000   14.380000    9.160000
  H     15.290000   15.330000    9.050000
  H     15.030000   14.290000   10.160000
  O     13.220000    7.050000    7.650000
  H     13.420000    7.150000    6.720000
  H     12.890000    6.160000    7.680000
  O     10.280000   14.320000   15.160000
  H      9.460000   14.350000   15.710000
  H     10.300000   14.770000   14.300000
  O      8.680000    5.800000    5.530000
  H      8.150000    5.410000    6.280000
  H      8.230000    6.660000    5.500000
  O     12.090000    9.450000   13.660000
  H     12.300000    8.600000   14.090000
  H     11.670000    9.930000   14.420000
  O      8.670000    8.710000   13.730000
  H      8.310000    8.300000   14.480000
  H      8.340000    8.130000   13.020000
  O     10.410000   10.770000    5.990000
  H      9.940000    9.920000    6.170000
  H      9.860000   11.350000    5.440000
  O      8.310000   12.810000   12.300000
  H      8.470000   13.470000   11.660000
  H      7.730000   12.180000   11.890000
  O     14.680000   10.380000   13.760000
  H     15.310000    9.900000   13.240000
  H     13.800000    9.960000   13.600000
  Q      6.500000   21.310000    9.520000
  Q      6.120000   19.810000    9.680000
  Q      5.950000   20.630000    9.550000
  Q     10.000000   20.150000   15.230000
  Q      8.670000   20.170000   15.830000
  Q      9.430000   19.930000   15.790000
  Q     11.970000   13.310000   15.740000
  Q     13.020000   13.410000   16.830000
  Q     12.640000   13.040000   16.190000
  Q     21.320000   12.350000    8.910000
  Q     22.290000   12.160000    7.760000
  Q     21.710000   11.940000    8.310000
  Q      4.920000   15.520000    5.880000
  Q      6.000000   16.160000    4.950000
  Q      5.260000   15.780000    5.130000
  Q      6.530000    4.480000   14.440000
  Q      5.660000    3.980000   15.500000
  Q      5.790000    4.360000   14.800000
  Q      9.740000   13.500000   21.160000
  Q     11.190000   12.950000   21.600000
  Q     10.460000   12.980000   21.140000
  Q     13.970000    7.940000    4.330000
  Q     13.980000    6.350000    4.730000
  Q     14.120000    7.220000    4.800000
  Q      8.190000    0.190000    8.480000
  Q      7.670000    1.550000    9.240000
  Q      8.050000    0.780000    9.130000
  Q      9.300000   13.360000    4.040000
  Q      8.020000   12.510000    3.800000
  Q      8.640000   12.860000    4.270000
  Q     13.640000   16.600000   15.050000
  Q     14.560000   15.800000   14.230000
  Q     14.330000   16.130000   14.930000
  Q      5.440000   16.640000   12.230000
  Q      4.520000   17.620000   11.470000
  Q      5.240000   17.370000   11.860000
  Q      4.490000   12.690000    4.390000
  Q      5.620000   13.580000    4.750000
  Q      5.110000   12.940000    4.850000
  Q      6.130000   18.300000   15.670000
  Q      5.420000   17.080000   16.170000
  Q      5.730000   17.820000   16.250000
  Q      6.890000   10.700000    7.270000
  Q      7.610000   11.950000    7.520000
  Q      7.240000   11.290000    7.760000
  Q      8.580000   10.710000    0.810000
  Q      9.600000   11.390000   -0.120000
  Q      9.170000   10.740000    0.220000
  Q     20.060000   15.400000   10.480000
  Q     19.550000   16.290000    9.470000
  Q     19.760000   16.110000   10.220000
  Q     14.060000   12.470000    5.510000
  Q     13.960000   13.980000    5.080000
  Q     14.240000   13.170000    5.060000
  Q     19.460000   14.530000    6.910000
  Q     17.970000   14.770000    6.830000
  Q     18.740000   14.880000    7.140000
  Q     13.460000   16.360000    6.010000
  Q     12.590000   15.200000    6.690000
  Q     12.840000   15.720000    6.070000
  Q     14.670000   19.200000    8.160000
  Q     13.060000   19.030000    8.180000
  Q     13.850000   19.310000    8.430000
  Q     10.560000    3.370000    6.570000
  Q     10.150000    2.570000    7.760000
  Q     10.070000    3.220000    7.230000
  Q     16.470000   18.540000   12.530000
  Q     17.270000   17.210000   12.460000
  Q     16.950000   17.960000   12.170000
  Q     17.320000    8.150000   13.100000
  Q     16.980000    6.960000   13.930000
  Q     17.330000    7.730000   13.810000
  Q     11.930000   21.700000   14.880000
  Q     12.360000   20.310000   14.230000
  Q     11.910000   21.040000   14.350000
  Q      7.030000   14.180000   13.200000
  Q      7.120000   15.400000   14.090000
  Q      6.750000   14.860000   13.560000
  Q     11.990000    2.790000   15.700000
  Q     11.300000    4.210000   15.640000
  Q     11.940000    3.630000   15.490000
  Q     11.590000    7.650000    0.700000
  Q     12.990000    8.090000    0.490000
  Q     12.170000    8.140000    0.400000
  Q      2.350000    1.810000   10.090000
  Q      2.620000    2.660000    8.820000
  Q      2.410000    1.950000    9.260000
  Q     15.750000    5.470000   14.750000
  Q     15.300000    6.080000   13.430000
  Q     15.790000    5.650000   13.940000
  Q      7.870000    7.810000   16.850000
  Q      6.710000    7.010000   16.200000
  Q      7.240000    7.670000   16.300000
  Q     16.140000   12.760000   17.230000
  Q     16.210000   12.230000   18.570000
  Q     16.340000   12.180000   17.780000
  Q     21.660000    6.820000   11.930000
  Q     22.000000    6.880000   10.480000
  Q     21.470000    6.730000   11.110000
  Q      3.110000   16.210000   13.510000
  Q      4.330000   15.360000   14.090000
  Q      3.630000   15.530000   13.580000
  Q     15.690000    6.390000    9.470000
  Q     14.490000    7.160000    9.060000
  Q     15.100000    6.990000    9.560000
  Q      6.400000   16.070000    8.600000
  Q      6.550000   14.630000    7.980000
  Q      6.130000   15.310000    8.360000
  Q      2.670000   12.290000   15.670000
  Q      1.480000   12.880000   16.540000
  Q      2.290000   12.810000   16.240000
  Q      0.100000   10.690000   11.470000
  Q      1.260000   11.710000   11.170000
  Q      0.490000   11.460000   11.420000
  Q      6.780000   10.480000    2.310000
  Q      6.490000   11.850000    1.880000
  Q      6.950000   11.290000    2.270000
  Q     16.450000   12.170000    3.280000
  Q     15.420000   13.210000    3.170000
  Q     15.970000   12.700000    2.850000
  Q     10.170000    8.320000   18.040000
  Q      9.880000    9.130000   16.780000
  Q      9.910000    8.430000   17.250000
  Q      2.660000   16.580000   10.360000
  Q      4.050000   15.900000   10.370000
  Q      3.490000   16.480000   10.140000
  Q     12.270000    2.060000    5.210000
  Q     12.540000    3.600000    5.280000
  Q     12.080000    2.880000    5.240000
  Q      3.510000    4.050000   13.780000
  Q      2.300000    3.950000   12.750000
  Q      2.740000    4.240000   13.430000
  Q     13.660000    7.470000   17.880000
  Q     13.690000    6.030000   17.310000
  Q     13.630000    6.630000   17.920000
  Q      9.620000    5.560000   15.270000
  Q      9.970000    6.320000   16.500000
  Q     10.030000    5.710000   15.960000
  Q      3.890000    7.300000   18.150000
  Q      2.980000    8.340000   17.500000
  Q      3.350000    7.590000   17.560000
  Q     21.590000    7.660000   16.170000
  Q     20.840000    8.810000   15.500000
  Q     21.530000    8.380000   15.710000
  Q     12.940000   12.260000    1.490000
  Q     12.970000   13.810000    1.400000
  Q     12.620000   13.050000    1.480000
  Q      7.090000    4.760000   18.060000
  Q      6.500000    5.840000   18.850000
  Q      7.140000    5.410000   18.550000
  Q     17.930000   18.230000    6.370000
  Q     18.640000   17.000000    6.740000
  Q     18.600000   17.750000    6.500000
  Q     10.090000    3.280000    3.940000
  Q      9.120000    4.500000    4.270000
  Q      9.330000    3.750000    3.910000
  Q     14.450000   18.820000   13.950000
  Q     15.460000   20.000000   14.300000
  Q     15.100000   19.370000   13.830000
  Q     12.240000    1.190000    8.430000
  Q     13.340000    0.140000    8.490000
  Q     12.930000    0.790000    8.140000
  Q      0.490000    4.950000    8.520000
  Q      1.580000    4.250000    7.890000
  Q      1.200000    4.590000    8.530000
  Q     11.710000    8.160000    3.670000
  Q     10.590000    7.500000    4.470000
  Q     11.050000    7.680000    3.780000
  Q      3.960000    9.100000    9.050000
  Q      2.890000    9.210000    7.840000
  Q      3.300000    8.830000    8.540000
  Q      7.340000    2.420000   16.570000
  Q      5.860000    2.570000   17.050000
  Q      6.660000    2.840000   16.860000
  Q     18.700000   11.580000   10.240000
  Q     18.060000   12.510000   11.270000
  Q     18.260000   11.760000   10.960000
  Q     16.820000    8.500000   18.720000
  Q     15.880000    8.100000   19.940000
  Q     16.230000    8.630000   19.360000
  Q     14.320000   19.780000   12.100000
  Q     13.760000   20.090000   10.700000
  Q     13.730000   19.880000   11.520000
  Q      3.670000    1.860000   12.630000
  Q      4.820000    1.990000   13.550000
  Q      4.350000    2.210000   12.920000
  Q      6.530000   14.520000   18.870000
  Q      5.200000   14.020000   19.400000
  Q      5.950000   14.480000   19.460000
  Q     21.390000   14.160000   14.240000
  Q     20.150000   13.210000   14.500000
  Q     20.590000   13.960000   14.390000
  Q     16.570000   11.340000   21.360000
  Q     16.760000   10.110000   20.410000
  Q     16.890000   10.600000   21.110000
  Q     14.550000   15.410000   16.880000
  Q     13.950000   15.250000   18.270000
  Q     14.360000   14.980000   17.550000
  Q     15.660000   16.440000    5.870000
  Q     15.360000   17.780000    6.400000
  Q     15.200000   17.130000    5.960000
  Q     10.360000   20.660000    5.500000
  Q     11.570000   21.120000    6.480000
  Q     10.930000   20.610000    6.180000
  Q      7.410000   18.250000    9.660000
  Q      5.970000   17.760000   10.180000
  Q      6.580000   18.000000    9.590000
  Q     19.330000    8.060000    4.260000
  Q     19.050000    9.590000    4.180000
  Q     19.510000    8.890000    4.240000
  Q     15.610000   13.840000   20.150000
  Q     14.650000   12.660000   20.300000
  Q     15.380000   13.020000   20.270000
  Q      7.250000   17.560000    5.540000
  Q      8.640000   17.390000    4.990000
  Q      7.910000   17.120000    5.260000
  Q      9.710000    8.650000    0.810000
  Q      9.930000    7.960000    2.010000
  Q      9.600000    8.010000    1.270000
  Q      4.260000    6.020000   14.770000
  Q      3.650000    7.090000   15.530000
  Q      3.890000    6.750000   14.840000
  Q     14.960000   11.040000    1.650000
  Q     13.990000   10.640000    0.450000
  Q     14.230000   10.840000    1.260000
  Q     16.830000    7.970000   15.820000
  Q     15.930000    6.970000   16.690000
  Q     16.580000    7.500000   16.530000
  Q     18.080000   18.650000   15.390000
  Q     18.610000   20.220000   15.560000
  Q     18.540000   19.330000   15.700000
  Q      4.650000    8.700000   11.300000
  Q      4.120000   10.150000   11.130000
  Q      4.640000    9.500000   10.960000
  Q     15.280000    4.720000    2.030000
  Q     15.350000    5.020000    3.480000
  Q     15.200000    5.210000    2.690000
  Q      4.560000    6.060000    3.010000
  Q      5.270000    7.350000    2.450000
  Q      4.610000    6.830000    2.700000
  Q     19.600000   19.250000   12.170000
  Q     19.570000   17.730000   11.880000
  Q     19.930000   18.470000   12.090000
  Q     17.790000   16.260000   17.760000
  Q     18.440000   16.980000   18.960000
  Q     17.950000   16.400000   18.580000
  Q     16.690000   10.040000   11.130000
  Q     16.160000    8.660000   10.940000
  Q     16.480000    9.290000   11.410000
  Q      7.400000   11.320000   19.510000
  Q      6.090000   11.440000   18.650000
  Q      6.560000   11.280000   19.360000
  Q      5.010000   14.380000   16.260000
  Q      3.810000   15.200000   15.970000
  Q      4.610000   15.060000   15.960000
  Q     14.250000   10.030000   19.980000
  Q     12.730000   10.370000   20.070000
  Q     13.550000   10.470000   20.200000
  Q     10.780000   15.850000   15.960000
  Q     10.700000   16.430000   17.420000
  Q     10.830000   16.440000   16.590000
  Q     17.900000   16.140000   15.400000
  Q     16.500000   16.480000   15.940000
  Q     17.340000   16.520000   15.910000
  Q     17.280000   17.710000    3.560000
  Q     15.900000   17.710000    4.370000
  Q     16.540000   18.040000    3.920000
  Q      0.800000    9.820000   14.810000
  Q      0.680000   11.040000   13.820000
  Q      1.070000   10.520000   14.380000
  Q      0.470000    7.150000   14.390000
  Q      1.120000    5.850000   13.890000
  Q      0.560000    6.480000   13.860000
  Q     14.920000    3.960000    5.500000
  Q     14.040000    4.640000    6.530000
  Q     14.260000    4.430000    5.760000
  Q     10.830000    2.160000   10.040000
  Q      9.880000    1.220000    9.270000
  Q     10.600000    1.600000    9.410000
  Q     18.730000    8.600000   14.900000
  Q     18.920000    8.980000   16.470000
  Q     19.060000    9.020000   15.600000
  Q     13.810000    4.650000   15.660000
  Q     14.960000    3.980000   16.450000
  Q     14.550000    4.630000   16.110000
  Q      5.290000   11.970000    8.600000
  Q      4.630000   13.230000    8.970000
  Q      4.670000   12.420000    8.890000
  Q      2.670000    8.220000    3.660000
  Q      1.230000    8.050000    4.100000
  Q      1.990000    8.390000    4.110000
  Q      9.640000    2.120000   12.880000
  Q      8.760000    0.970000   13.130000
  Q      8.960000    1.760000   13.200000
  Q      8.780000   19.720000    9.200000
  Q      9.200000   19.760000   10.710000
  Q      9.080000   19.420000    9.960000
  Q     12.520000   16.150000   19.680000
  Q     13.400000   15.470000   20.770000
  Q     13.240000   15.770000   20.000000
  Q      2.490000   10.960000    6.100000
  Q      2.240000    9.410000    5.720000
  Q      2.610000   10.100000    6.120000
  Q     19.070000    6.520000   13.390000
  Q     20.490000    5.860000   13.840000
  Q     19.640000    5.900000   13.630000
  Q     18.650000   13.930000   16.690000
  Q     18.870000   14.340000   18.180000
  Q     19.050000   13.990000   17.430000
  Q      6.610000    8.370000    3.610000
  Q      7.530000    8.250000    2.470000
  Q      6.800000    8.410000    2.810000
  Q     17.000000    4.670000    8.090000
  Q     15.610000    4.310000    8.600000
  Q     16.160000    4.750000    8.180000
  Q     16.670000    9.580000    3.780000
  Q     16.810000   10.140000    5.190000
  Q     16.920000   10.130000    4.350000
  Q      3.010000   11.010000   17.320000
  Q      2.710000   10.390000   18.670000
  Q      2.780000   10.400000   17.830000
  Q     11.410000   14.520000    4.100000
  Q     11.400000   13.800000    2.820000
  Q     11.050000   14.230000    3.440000
  Q     16.360000    6.490000    6.920000
  Q     15.780000    7.410000    5.790000
  Q     16.380000    7.100000    6.330000
  Q     11.480000    8.890000   20.390000
  Q     10.320000    9.690000   20.250000
  Q     10.890000    9.190000   19.940000
  Q      4.140000    4.000000    3.920000
  Q      5.360000    4.140000    3.030000
  Q      4.830000    4.400000    3.610000
  Q     10.910000   17.870000   19.370000
  Q     10.260000   16.780000   20.280000
  Q     10.550000   17.110000   19.570000
  Q     12.140000    6.720000   15.810000
  Q     13.270000    7.850000   15.830000
  Q     12.760000    7.210000   15.520000
  Q     16.900000   19.200000    7.820000
  Q     16.440000   19.970000    6.540000
  Q     16.430000   19.330000    7.090000
  Q     13.680000    4.740000   12.760000
  Q     12.850000    3.810000   13.630000
  Q     13.250000    4.040000   12.940000
  Q     11.900000   16.950000    4.910000
  Q     11.810000   18.180000    4.080000
  Q     11.500000   17.480000    4.420000
  Q      5.560000    3.670000   11.860000
  Q      4.880000    4.890000   11.400000
  Q      5.410000    4.240000   11.310000
  Q     15.070000    9.360000   17.200000
  Q     14.390000   10.030000   16.160000
  Q     14.460000    9.420000   16.680000
  Q      9.880000    3.780000   11.510000
  Q     11.270000    3.640000   12.170000
  Q     10.600000    3.400000   11.740000
  Q      7.980000    2.620000    5.030000
  Q      8.540000    2.610000    6.380000
  Q      8.110000    2.280000    5.750000
  Q     17.800000   18.910000   10.070000
  Q     17.500000   20.380000   10.000000
  Q     17.660000   19.620000    9.670000
  Q     10.080000   11.930000   19.440000
  Q     10.440000   11.370000   17.990000
  Q      9.990000   11.770000   18.600000
  Q      4.550000   11.170000   14.810000
  Q      3.090000   10.710000   14.340000
  Q      3.810000   11.190000   14.370000
  Q     14.040000    6.900000   11.280000
  Q     12.750000    6.810000   12.210000
  Q     13.590000    6.880000   12.020000
  Q     17.960000   15.030000   13.690000
  Q     19.370000   15.480000   13.340000
  Q     18.560000   15.570000   13.450000
  Q     17.190000    3.020000   12.330000
  Q     15.990000    3.720000   12.940000
  Q     16.390000    3.240000   12.370000
  Q      2.850000    3.560000    6.000000
  Q      3.970000    3.800000    6.860000
  Q      3.210000    3.520000    6.720000
  Q      2.040000    6.110000    9.730000
  Q      2.480000    7.570000    9.790000
  Q      2.230000    6.840000   10.130000
  Q     12.150000   15.850000    9.090000
  Q     13.240000   14.860000    8.900000
  Q     12.490000   15.180000    8.790000
  Q     15.930000   10.000000    7.990000
  Q     16.540000    8.960000    7.090000
  Q     16.500000    9.700000    7.440000
  Q      8.300000   20.360000   12.900000
  Q      9.740000   20.740000   12.780000
  Q      8.960000   20.760000   12.580000
  Q     11.870000   17.880000   15.700000
  Q     12.890000   18.950000   16.040000
  Q     12.510000   18.400000   15.520000
  Q      5.430000   11.150000    5.480000
  Q      4.630000    9.980000    6.030000
  Q      5.340000   10.370000    5.830000
  Q      8.180000   15.120000   17.570000
  Q      8.980000   13.850000   18.090000
  Q      8.610000   14.370000   17.510000
  Q     13.520000    5.700000    2.310000
  Q     12.180000    6.330000    2.750000
  Q     12.670000    5.810000    2.330000
  Q      2.720000   15.050000    7.970000
  Q      4.130000   15.420000    7.860000
  Q      3.420000   15.110000    7.570000
  Q      7.360000   16.480000    2.330000
  Q      7.950000   15.680000    3.390000
  Q      7.600000   15.780000    2.630000
  Q      9.080000    1.840000   15.210000
  Q      8.600000    0.780000   16.240000
  Q      8.990000    1.480000   16.010000
  Q      6.720000    8.810000    5.550000
  Q      6.520000    7.380000    5.970000
  Q      6.740000    7.970000    5.450000
  Q      8.710000   17.210000   18.320000
  Q      7.470000   17.390000   17.230000
  Q      7.970000   17.080000   17.870000
  Q     18.380000    6.980000   10.040000
  Q     18.970000    8.140000    9.000000
  Q     18.710000    7.360000    9.320000
  Q      7.030000   13.170000   17.220000
  Q      5.830000   12.430000   16.810000
  Q      6.250000   13.030000   17.190000
  Q     18.230000   10.870000   17.880000
  Q     19.620000   10.530000   17.890000
  Q     18.870000   10.440000   18.180000
  Q     18.090000    6.500000    5.600000
  Q     19.640000    6.280000    5.280000
  Q     18.790000    6.200000    5.190000
  Q     17.160000    4.950000   11.540000
  Q     18.660000    5.200000   11.430000
  Q     17.840000    5.360000   11.280000
  Q      1.090000   13.200000   12.510000
  Q      2.000000   14.270000   13.310000
  Q      1.300000   13.910000   12.940000
  Q     11.770000    4.130000    8.250000
  Q     13.210000    3.960000    8.840000
  Q     12.590000    4.290000    8.350000
  Q     13.110000    0.410000   12.950000
  Q     13.780000    1.820000   12.880000
  Q     13.750000    0.970000   12.930000
  Q      3.910000   12.360000   10.980000
  Q      3.650000   11.870000   12.480000
  Q      3.490000   11.980000   11.650000
  Q     19.720000   10.140000    8.380000
  Q     18.260000   10.400000    8.440000
  Q     19.020000   10.280000    8.790000
  Q      8.990000   20.570000    7.020000
  Q      7.560000   20.020000    7.180000
  Q      8.290000   20.360000    7.450000
  Q     15.710000   17.490000   10.290000
  Q     14.450000   17.640000    9.550000
  Q     15.190000   17.290000    9.690000
  Q      5.670000   14.110000   11.100000
  Q      4.570000   14.540000   11.940000
  Q      4.900000   14.310000   11.220000
  Q     10.970000   19.010000    7.630000
  Q     10.610000   18.530000    9.070000
  Q     10.970000   18.460000    8.290000
  Q     17.100000   15.080000    4.720000
  Q     16.110000   13.920000    5.240000
  Q     16.590000   14.660000    5.260000
  Q      3.560000   10.900000    3.730000
  Q      3.730000   10.980000    2.210000
  Q      3.620000   11.270000    3.000000
  Q     15.130000    2.180000    9.240000
  Q     15.130000    2.970000   10.560000
  Q     14.900000    2.790000    9.760000
  Q     19.540000    9.870000   11.570000
  Q     20.540000    8.690000   11.550000
  Q     20.160000    9.390000   11.860000
  Q      5.880000    4.420000    5.570000
  Q      6.420000    3.470000    6.730000
  Q      6.010000    4.150000    6.390000
  Q     21.520000   14.340000   10.630000
  Q     20.960000   12.990000   11.020000
  Q     20.950000   13.730000   10.600000
  Q      4.710000    6.950000    7.780000
  Q      5.600000    5.740000    7.580000
  Q      5.410000    6.540000    7.740000
  Q     17.960000   12.970000   14.000000
  Q     16.490000   13.240000   14.350000
  Q     17.320000   13.410000   14.310000
  Q      7.520000   18.210000   13.760000
  Q      6.300000   18.790000   13.050000
  Q      6.920000   18.800000   13.590000
  Q      3.020000   12.240000    7.660000
  Q      2.700000   13.420000    6.670000
  Q      2.560000   12.670000    7.040000
  Q     13.290000    9.920000    2.760000
  Q     13.110000   10.200000    4.410000
  Q     13.110000    9.760000    3.620000
  Q      5.390000    2.170000    8.510000
  Q      5.830000    3.340000    9.440000
  Q      5.950000    2.710000    8.880000
  Q     17.310000   14.330000   10.190000
  Q     18.170000   14.890000   11.300000
  Q     17.550000   14.440000   10.990000
  Q     18.800000    5.370000   15.700000
  Q     18.060000    6.370000   16.590000
  Q     18.610000    5.740000   16.440000
  Q     19.790000   10.990000   13.280000
  Q     19.490000   10.910000   14.740000
  Q     19.610000   11.310000   14.030000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.771200   23.243631   21.750748
   1 H     1.0000    0     1.008   21.694056   23.338118   23.375912
   2 H     1.0000    0     1.008   22.204282   24.774310   20.560220
   3 C     6.0000    0    12.011   22.544433   20.654707   20.616912
   4 H     1.0000    0     1.008   23.357015   20.635809   18.746083
   5 H     1.0000    0     1.008   23.640474   19.294104   21.618467
   6 C     6.0000    0    12.011   19.747638   19.709844   20.900371
   7 H     1.0000    0     1.008   18.519316   21.372803   20.503529
   8 H     1.0000    0     1.008   19.766535   18.916159   22.790097
   9 C     6.0000    0    12.011   19.105131   17.801220   19.105131
  10 H     1.0000    0     1.008   20.390145   16.213850   19.048439
  11 H     1.0000    0     1.008   19.086234   18.821672   17.272097
  12 O     8.0000    0    15.999   16.705179   16.724076   19.747638
  13 H     1.0000    0     1.008   15.401268   17.990193   20.238967
  14 O     8.0000    0    15.999   25.265638   23.659371   22.468844
  15 H     1.0000    0     1.008   25.586892   22.506638   23.716063
  16 O     8.0000    0    15.999   16.591795   21.353905   27.552207
  17 H     1.0000    0     1.008   16.818563   22.431049   26.078221
  18 H     1.0000    0     1.008   16.383926   19.728741   26.607344
  19 O     8.0000    0    15.999   13.795001   13.246980   22.922378
  20 H     1.0000    0     1.008   11.980864   13.001316   23.338118
  21 H     1.0000    0     1.008   14.040665   12.509987   21.278316
  22 O     8.0000    0    15.999   19.520871   15.722521   13.473747
  23 H     1.0000    0     1.008   18.387035   14.343021   13.946179
  24 H     1.0000    0     1.008   21.032652   14.928836   14.135151
  25 O     8.0000    0    15.999   17.933501   27.930152   19.558665
  26 H     1.0000    0     1.008   16.988638   29.026193   18.462624
  27 H     1.0000    0     1.008   18.764981   26.985289   18.254754
  28 O     8.0000    0    15.999   20.409042   29.441933   24.131803
  29 H     1.0000    0     1.008   19.690946   28.534865   22.657816
  30 H     1.0000    0     1.008   21.372803   30.556872   23.035762
  31 O     8.0000    0    15.999   10.979309   20.049994   30.065543
  32 H     1.0000    0     1.008   12.604473   20.201172   29.252961
  33 H     1.0000    0     1.008   10.695850   18.387035   30.575769
  34 O     8.0000    0    15.999   16.894152   31.463940   14.853247
  35 H     1.0000    0     1.008   16.308337   31.747399   13.152494
  36 H     1.0000    0     1.008   18.538213   32.295420   14.872145
  37 O     8.0000    0    15.999   14.702069   25.983734   13.322569
  38 H     1.0000    0     1.008   15.174501   25.700275   11.584021
  39 H     1.0000    0     1.008   16.308337   26.153810   14.135151
  40 O     8.0000    0    15.999   28.326995   21.183830   17.593350
  41 H     1.0000    0     1.008   27.571104   20.768090   19.199618
  42 H     1.0000    0     1.008   28.138022   22.997967   17.234302
  43 O     8.0000    0    15.999   24.849899   20.616912   11.886377
  44 H     1.0000    0     1.008   23.092453   20.409042   11.754097
  45 H     1.0000    0     1.008   25.360125   20.201172   13.568234
  46 O     8.0000    0    15.999    8.428179   12.944624   22.431049
  47 H     1.0000    0     1.008    6.689631   12.661165   21.712953
  48 H     1.0000    0     1.008    7.880158   13.001316   24.169597
  49 O     8.0000    0    15.999   15.760316    9.013994   25.964837
  50 H     1.0000    0     1.008   15.873700    7.369932   25.227844
  51 H     1.0000    0     1.008   15.344576    9.902165   24.415262
  52 O     8.0000    0    15.999   13.171391   20.862577   20.446837
  53 H     1.0000    0     1.008   13.568234   20.957063   18.708289
  54 H     1.0000    0     1.008   11.716302   19.653152   20.579118
  55 O     8.0000    0    15.999   20.786987   13.341467   23.678268
  56 H     1.0000    0     1.008   20.125583   14.872145   24.453056
  57 H     1.0000    0     1.008   19.256309   12.774549   22.884583
  58 O     8.0000    0    15.999   15.741419   31.841885   27.684488
  59 H     1.0000    0     1.008   17.120919   31.879680   26.626241
  60 H     1.0000    0     1.008   16.516206   31.652913   29.385241
  61 O     8.0000    0    15.999   27.382132   28.232508   22.695611
  62 H     1.0000    0     1.008   26.645138   26.607344   22.922378
  63 H     1.0000    0     1.008   29.120680   27.722282   22.601125
  64 O     8.0000    0    15.999   19.558665   25.341227   15.382371
  65 H     1.0000    0     1.008   21.013755   26.493960   15.457960
  66 H     1.0000    0     1.008   19.842124   23.829447   14.305227
  67 O     8.0000    0    15.999   28.326995   24.301878   27.287645
  68 H     1.0000    0     1.008   28.213611   22.468844   26.947495
  69 H     1.0000    0     1.008   26.758522   24.660926   28.194714
  70 O     8.0000    0    15.999   24.037316   32.182036   21.051549
  71 H     1.0000    0     1.008   25.530200   31.067098   21.164933
  72 H     1.0000    0     1.008   24.509748   33.844995   21.523981
  73 O     8.0000    0    15.999   21.051549   20.087789   29.952159
  74 H     1.0000    0     1.008   22.336563   21.259419   30.462385
  75 H     1.0000    0     1.008   19.766535   21.221624   29.366344
  76 O     8.0000    0    15.999   15.325679   12.661165   16.100467
  77 H     1.0000    0     1.008   13.606028   13.246980   15.590241
  78 H     1.0000    0     1.008   15.798110   13.983973   17.309891
  79 O     8.0000    0    15.999   15.646932    8.787227   19.936611
  80 H     1.0000    0     1.008   13.889487    8.428179   20.257864
  81 H     1.0000    0     1.008   15.798110    9.221864   18.235857
  82 O     8.0000    0    15.999   28.686043   27.174262   17.309891
  83 H     1.0000    0     1.008   28.893913   28.969502   17.102022
  84 H     1.0000    0     1.008   28.402584   27.004186   19.199618
  85 O     8.0000    0    15.999   24.982179   13.322569   14.456405
  86 H     1.0000    0     1.008   25.360125   13.511542   12.698960
  87 H     1.0000    0     1.008   24.358570   11.640713   14.513097
  88 O     8.0000    0    15.999   19.426385   27.060878   28.648248
  89 H     1.0000    0     1.008   17.876809   27.117570   29.687598
  90 H     1.0000    0     1.008   19.464179   27.911255   27.023084
  91 O     8.0000    0    15.999   16.402823   10.960412   10.450186
  92 H     1.0000    0     1.008   15.401268   10.223418   11.867480
  93 H     1.0000    0     1.008   15.552446   12.585576   10.393494
  94 O     8.0000    0    15.999   22.846789   17.857912   25.813659
  95 H     1.0000    0     1.008   23.243631   16.251645   26.626241
  96 H     1.0000    0     1.008   22.053104   18.764981   27.249851
  97 O     8.0000    0    15.999   16.383926   16.459515   25.945940
  98 H     1.0000    0     1.008   15.703624   15.684727   27.363234
  99 H     1.0000    0     1.008   15.760316   15.363473   24.604234
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 106 O     8.0000    0    15.999   27.741180   19.615357   26.002632
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 167 Q     0.6645    0     0.000   23.791652   28.723837   12.642268
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 242 Q     0.6645    0     0.000   25.870351   11.395049   32.711159
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 251 Q     0.6645    0     0.000   39.381893   16.648487   29.290755
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 253 Q     0.6645    0     0.000   24.453056   23.168042    2.815692
 254 Q     0.6645    0     0.000   24.509748   26.097118    2.645617
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 256 Q     0.6645    0     0.000   13.398158    8.995096   34.128454
 257 Q     0.6645    0     0.000   12.283220   11.036001   35.621338
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 260 Q     0.6645    0     0.000   35.224495   32.125344   12.736754
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 262 Q     0.6645    0     0.000   19.067337    6.198302    7.445521
 263 Q     0.6645    0     0.000   17.234302    8.503768    8.069131
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 266 Q     0.6645    0     0.000   29.215166   37.794523   27.023084
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 506 Q     0.6645    0     0.000    8.749432   18.859467   11.395049
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 509 Q     0.6645    0     0.000   16.969741   26.172707   34.185146
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 511 Q     0.6645    0     0.000   25.549097   10.771439    4.365267
 512 Q     0.6645    0     0.000   23.016864   11.961966    5.196747
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 514 Q     0.6645    0     0.000    5.140055   28.440378   15.061117
 515 Q     0.6645    0     0.000    7.804569   29.139577   14.853247
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 517 Q     0.6645    0     0.000   13.908384   31.142687    4.403062
 518 Q     0.6645    0     0.000   15.023323   29.630906    6.406172
 519 Q    -1.3290    0     0.000   14.361919   29.819878    4.969980
 520 Q     0.6645    0     0.000   17.158713    3.477096   28.742734
 521 Q     0.6645    0     0.000   16.251645    1.473986   30.689152
 522 Q    -1.3290    0     0.000   16.988638    2.796795   30.254515
 523 Q     0.6645    0     0.000   12.698960   16.648487   10.487980
 524 Q     0.6645    0     0.000   12.321014   13.946179   11.281665
 525 Q    -1.3290    0     0.000   12.736754   15.061117   10.299007
 526 Q     0.6645    0     0.000   16.459515   32.522187   34.619783
 527 Q     0.6645    0     0.000   14.116254   32.862337   32.559981
 528 Q    -1.3290    0     0.000   15.061117   32.276522   33.769406
 529 Q     0.6645    0     0.000   34.733166   13.190288   18.972850
 530 Q     0.6645    0     0.000   35.848105   15.382371   17.007535
 531 Q    -1.3290    0     0.000   35.356776   13.908384   17.612248
 532 Q     0.6645    0     0.000   13.284775   24.887693   32.541084
 533 Q     0.6645    0     0.000   11.017103   23.489296   31.766296
 534 Q    -1.3290    0     0.000   11.810788   24.623132   32.484392
 535 Q     0.6645    0     0.000   34.449707   20.541323   33.788303
 536 Q     0.6645    0     0.000   37.076427   19.898816   33.807201
 537 Q    -1.3290    0     0.000   35.659132   19.728741   34.355221
 538 Q     0.6645    0     0.000   34.185146   12.283220   10.582466
 539 Q     0.6645    0     0.000   37.114221   11.867480    9.977754
 540 Q    -1.3290    0     0.000   35.507954   11.716302    9.807679
 541 Q     0.6645    0     0.000   32.427700    9.354144   21.807440
 542 Q     0.6645    0     0.000   35.262290    9.826576   21.599570
 543 Q    -1.3290    0     0.000   33.712714   10.128932   21.316111
 544 Q     0.6645    0     0.000    2.059801   24.944385   23.640474
 545 Q     0.6645    0     0.000    3.779452   26.966392   25.152255
 546 Q    -1.3290    0     0.000    2.456644   26.286091   24.453056
 547 Q     0.6645    0     0.000   22.242077    7.804569   15.590241
 548 Q     0.6645    0     0.000   24.963282    7.483315   16.705179
 549 Q    -1.3290    0     0.000   23.791652    8.106925   15.779213
 550 Q     0.6645    0     0.000   24.774310    0.774788   24.471953
 551 Q     0.6645    0     0.000   26.040426    3.439302   24.339673
 552 Q    -1.3290    0     0.000   25.983734    1.833034   24.434159
 553 Q     0.6645    0     0.000    7.388829   23.357015   20.749193
 554 Q     0.6645    0     0.000    6.897500   22.431049   23.583782
 555 Q    -1.3290    0     0.000    6.595144   22.638919   22.015309
 556 Q     0.6645    0     0.000   37.265399   19.161823   15.835905
 557 Q     0.6645    0     0.000   34.506399   19.653152   15.949289
 558 Q    -1.3290    0     0.000   35.942591   19.426385   16.610693
 559 Q     0.6645    0     0.000   16.988638   38.871667   13.265877
 560 Q     0.6645    0     0.000   14.286330   37.832317   13.568234
 561 Q    -1.3290    0     0.000   15.665830   38.474824   14.078460
 562 Q     0.6645    0     0.000   29.687598   33.051310   19.445282
 563 Q     0.6645    0     0.000   27.306543   33.334769   18.046885
 564 Q    -1.3290    0     0.000   28.704940   32.673365   18.311446
 565 Q     0.6645    0     0.000   10.714747   26.664036   20.975960
 566 Q     0.6645    0     0.000    8.636048   27.476618   22.563330
 567 Q    -1.3290    0     0.000    9.259658   27.041981   21.202727
 568 Q     0.6645    0     0.000   20.730296   35.923694   14.418610
 569 Q     0.6645    0     0.000   20.049994   35.016625   17.139816
 570 Q    -1.3290    0     0.000   20.730296   34.884344   15.665830
 571 Q     0.6645    0     0.000   32.314317   28.497070    8.919507
 572 Q     0.6645    0     0.000   30.443488   26.304988    9.902165
 573 Q    -1.3290    0     0.000   31.350557   27.703385    9.939959
 574 Q     0.6645    0     0.000    6.727425   20.598015    7.048678
 575 Q     0.6645    0     0.000    7.048678   20.749193    4.176295
 576 Q    -1.3290    0     0.000    6.840809   21.297214    5.669178
 577 Q     0.6645    0     0.000   28.591556    4.119603   17.461069
 578 Q     0.6645    0     0.000   28.591556    5.612487   19.955508
 579 Q    -1.3290    0     0.000   28.156919    5.272336   18.443727
 580 Q     0.6645    0     0.000   36.925249   18.651597   21.864131
 581 Q     0.6645    0     0.000   38.814975   16.421720   21.826337
 582 Q    -1.3290    0     0.000   38.096879   17.744528   22.412152
 583 Q     0.6645    0     0.000   11.111590    8.352590   10.525775
 584 Q     0.6645    0     0.000   12.132042    6.557350   12.717857
 585 Q    -1.3290    0     0.000   11.357254    7.842363   12.075350
 586 Q     0.6645    0     0.000   40.666906   27.098673   20.087789
 587 Q     0.6645    0     0.000   39.608660   24.547542   20.824782
 588 Q    -1.3290    0     0.000   39.589763   25.945940   20.031097
 589 Q     0.6645    0     0.000    8.900610   13.133597   14.702069
 590 Q     0.6645    0     0.000   10.582466   10.847028   14.324124
 591 Q    -1.3290    0     0.000   10.223418   12.358809   14.626480
 592 Q     0.6645    0     0.000   33.939481   24.509748   26.456166
 593 Q     0.6645    0     0.000   31.161584   25.019974   27.117570
 594 Q    -1.3290    0     0.000   32.730057   25.341227   27.041981
 595 Q     0.6645    0     0.000   14.210741   34.411913   26.002632
 596 Q     0.6645    0     0.000   11.905275   35.507954   24.660926
 597 Q    -1.3290    0     0.000   13.076905   35.526851   25.681378
 598 Q     0.6645    0     0.000    5.706973   23.130248   14.475302
 599 Q     0.6645    0     0.000    5.102261   25.360125   12.604473
 600 Q    -1.3290    0     0.000    4.837699   23.942830   13.303672
 601 Q     0.6645    0     0.000   25.114460   18.746083    5.215644
 602 Q     0.6645    0     0.000   24.774310   19.275207    8.333692
 603 Q    -1.3290    0     0.000   24.774310   18.443727    6.840809
 604 Q     0.6645    0     0.000   10.185624    4.100706   16.081569
 605 Q     0.6645    0     0.000   11.017103    6.311685   17.839015
 606 Q    -1.3290    0     0.000   11.243870    5.121158   16.780768
 607 Q     0.6645    0     0.000   32.711159   27.079775   19.256309
 608 Q     0.6645    0     0.000   34.336324   28.138022   21.353905
 609 Q    -1.3290    0     0.000   33.164694   27.287645   20.768090
 610 Q     0.6645    0     0.000   35.526851   10.147829   29.668700
 611 Q     0.6645    0     0.000   34.128454   12.037555   31.350557
 612 Q    -1.3290    0     0.000   35.167803   10.847028   31.067098
 613 Q     0.6645    0     0.000   37.397680   20.768090   25.095563
 614 Q     0.6645    0     0.000   36.830762   20.616912   27.854563
 615 Q    -1.3290    0     0.000   37.057529   21.372803   26.512858

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.032956920689     0.00000000     0.00000000
 H      1   2   0     1.069111780872   107.40301070     0.00000000
 C      1   2   3     1.500433270759   109.45053290   233.65144035
 H      4   1   2     1.079397980358   110.08195290   169.07254859
 H      4   1   2     1.065692263273   111.99242587   283.60964466
 C      4   1   2     1.569362928070   109.15387857    38.83850289
 H      7   4   1     1.114001795331   106.29378352    40.32241747
 H      7   4   1     1.084665847162   101.70029204   275.11006870
 C      7   4   1     1.427655420611   112.72977023   157.39094504
 H     10   7   4     1.081156787890   114.72917987    52.50841694
 H     10   7   4     1.110225202380   103.85285978   291.10743536
 O     10   7   4     1.432968945930   109.54762289   169.98560008
 H     13  10   7     0.996293129556   114.09314660    43.78506977
 O      1   2   3     1.391114660982   106.76969877   115.52593336
 H     15   1   2     0.914658406182   105.54520638    53.92004233
 O      9   7   4     3.291944713995   123.31970344   112.88454125
 H     17   9   7     0.973498844375    63.46067901   344.06414605
 H     17   9   7     1.000849639057    48.46659979   112.10180041
 O     13  10   7     2.929095423505   148.42199876   281.34639354
 H     20  13  10     0.993428407083   135.83107938   163.56699809
 H     20  13  10     0.962236977049    70.42729194   256.83722918
 O     12  10   7     2.604342527395   111.54464487   160.27858760
 H     23  12  10     0.977445650663   102.63214863    43.21144440
 H     23  12  10     0.968968523741    93.84678702   306.99838962
 O      3   1   2     2.859615358750   140.66386247   333.51997052
 H     26   3   1     0.960624796682   151.14680448   202.85968970
 H     26   3   1     0.959009906101    57.74219722   234.26929380
 O     26   3   1     2.865745976181    69.22151666    76.33539075
 H     29  26   3     0.991564420499    12.94092867   329.16174752
 H     29  26   3     0.971905345185    84.57135339    91.03710473
 O     17   9   7     3.326544753945   132.87615575    96.27507986
 H     32  17   9     0.964831591523     7.60826403    23.26741685
 H     32  17   9     0.932630687893   117.06889207    54.85007252
 O     27  26   3     2.305363311932   148.14293873   345.37574551
 H     35  27  26     0.963638936532   150.21174102   109.65299802
 H     35  27  26     0.974987179403   102.98371740   319.14316067
 O     36  35  27     3.167506906070    84.83092648   345.18889529
 H     38  36  35     0.965090669316    93.04152777   217.63577191
 H     38  36  35     0.956817641978    71.56704127   319.58391203
 O      5   4   1     2.715345281912   126.22110960    67.65680016
 H     41   5   4     0.964831591523    51.40479986    17.16356957
 H     41   5   4     0.983717439105    92.81751978   262.97374422
 O     41   5   4     3.549084388966    71.33605007   182.11262431
 H     44  41   5     0.939095309327   125.92680513     0.04466120
 H     44  41   5     0.955719624158    23.15890315   313.05723894
 O     21  20  13     1.940541161635   152.06106379    38.21751082
 H     47  21  20     1.006628034579   168.84526086    58.27133743
 H     47  21  20     0.965090669316    93.14354736   196.32098807
 O     20  13  10     2.948101083749   127.23269205   341.90145665
 H     50  20  13     0.955300999685   119.41765575   269.36150823
 H     50  20  13     0.970412283517    24.57157520   291.14832642
 O     14  13  10     1.927407585333   165.75264376    46.99950760
 H     53  14  13     0.944986772394    81.37963417    21.03432438
 H     53  14  13     1.003693180210    88.32637442   127.28120415
 O     11  10   7     2.890847626562   115.51127261    61.63522162
 H     56  11  10     0.972985097522    83.87325369   339.18380653
 H     56  11  10     0.960468635615    74.47656395    79.37416587
 O     29  26   3     3.353833627358   104.02907295   210.03225556
 H     59  29  26     0.920271699011    23.49763575   258.49927141
 H     59  29  26     0.994032192638    99.53591912   157.64748342
 O     15   1   2     2.669307026177   123.62750363   270.68723617
 H     62  15   1     0.951892851113     9.82874476   109.93149141
 H     62  15   1     0.960104161016    98.32354474   200.76322454
 O     28  26   3     1.801027484521   165.03205303   160.30336101
 H     65  28  26     0.983158176490    81.29138297   126.77664850
 H     65  28  26     0.993680028983   155.26117247   256.99773692
 O     16  15   1     2.564585736527   112.94307343   218.75059915
 H     68  16  15     0.988382517045    57.85421951   202.71695749
 H     68  16  15     0.977445650663    87.35225634    95.29520618
 O     31  29  26     1.957089676024   164.79269667   249.78325906
 H     71  31  29     0.987825895591   106.32770548     5.77650376
 H     71  31  29     0.948367017562   117.14476829   243.52991597
 O     17   9   7     2.762498868778    79.68287755   220.62041732
 H     74  17   9     0.959009906101   125.33717975   105.21191814
 H     74  17   9     0.958384056629    24.94779278   118.40936029
 O     24  23  12     2.171658352504   153.92925746    17.32285122
 H     77  24  23     0.998548947223   114.24574676    73.99675303
 H     77  24  23     0.980866963456    81.94713109   335.74195065
 O     22  20  13     2.259977875998   133.48476626   125.82949207
 H     80  22  20     0.964313227121    75.73775017    86.71513401
 H     80  22  20     0.932362590412    96.92074571   193.12732071
 O     43  41   5     2.229304824379   161.94321342   125.80301048
 H     83  43  41     0.962652585308   172.36089779   139.23138112
 H     83  43  41     1.015184712257    84.86903267   304.92096747
 O     25  23  12     2.262631211665   162.28860708   229.71968630
 H     86  25  23     0.956504051220    94.63538401   352.84663836
 H     86  25  23     0.949684158023    91.91751880   251.02670415
 O     29  26   3     2.751381471189   121.28568217   276.81724652
 H     89  29  26     0.987825895591   128.80168679   289.85666231
 H     89  29  26     0.970824391947     9.71534934   312.47638448
 O     24  23  12     2.780125896430   122.85395184   159.34467122
 H     92  24  23     0.997747463039    87.25382118   184.71585675
 H     92  24  23     0.971081870905    67.99854891   283.48459852
 O     57  56  11     2.255748212900   119.20720857   269.95529553
 H     95  57  56     0.975448614741    70.59658273   303.55006451
 H     95  57  56     0.992169340385   108.24765556   209.00339384
 O     19  17   9     1.765049574375   160.26596171   110.43175122
 H     98  19  17     0.927469676054   105.83889055    42.79126090
 H     98  19  17     0.974371592361   136.71292807   169.39525461
 O     45  44  41     1.824801359053   173.51575309   115.85640430
 H    101  45  44     0.987825895591   117.58813002   168.97559716
 H    101  45  44     0.970257697728   128.60016466    12.12542768
 O     18  17   9     1.865931402812   154.17009233   111.92863492
 H    104  18  17     0.933166651783   148.58585867   162.52116012
 H    104  18  17     0.949420876113   101.89002178   315.34237991
 O     69  68  16     1.610155272016   170.51669066     3.65528554
 H    107  69  68     0.947470316158   122.83950014    99.10228249
 H    107  69  68     0.988129546163   125.95589931   306.02915085
 Q     35  27  26     5.515868018726   103.47354305   225.34789366
 Q    110  35  27     1.555634918610    47.49838142   310.12481951
 Q    111 110  35     0.847466813510    25.87322943   218.39953065
 Q     60  59  29     3.597443536735    91.96295614   204.75263492
 Q    113  60  59     1.459212116178    84.52780558   347.07400816
 Q    114 113  60     0.797997493730    26.77482634    73.63052487
 Q     89  29  26     2.052461936310   108.37323303   112.77581227
 Q    116  89  29     1.516772890053   137.78595748   111.12014583
 Q    117 116  89     0.831203946093    25.95356367   171.70699701
 Q     43  41   5     6.435945928921    86.10285876   169.99655471
 Q    119  43  41     1.516410234732   131.32415985    90.30997633
 Q    119  43  41     0.824742384021   118.83391362    65.68152167
 Q     38  36  35     3.561095337112    74.19189726   130.16250137
 Q    122  38  36     1.562337991601    81.02548380    47.72231509
 Q    123 122  38     0.851116913238    24.52127950   130.26290926
 Q     50  20  13     1.962192651092    88.95203085   175.41139112
 Q    125  50  20     1.459623239059   149.26200455   205.21709743
 Q    126 125  50     0.807031597894    27.47524806   175.12746675
 Q    117 116  89     5.432807745540    98.96922013    53.42050591
 Q    128 117 116     1.612017369633    70.66029301   155.47846454
 Q    129 128 117     0.863365507766    23.38904673   305.50614388
 Q     87  86  25     2.576567484076   168.11887811    71.00736797
 Q    131  87  86     1.639573115174    58.51081473   171.94354167
 Q    131  87  86     0.872811548961    44.29603190   151.64533436
 Q     82  80  22     4.836724097982    89.50067360   203.68321749
 Q    134  82  80     1.642437213412    25.34798765    49.60297197
 Q    135 134  82     0.865678924313    20.88572501   257.33689617
 Q     39  38  36     2.457356303022   163.70456196    64.70108912
 Q    137  39  38     1.555152725619    76.06983269   156.59169711
 Q    138 137  39     0.853111950450    24.84793197   329.52011206
 Q     62  15   1     3.566468841866   111.11825910    81.17028319
 Q    140  62  15     1.469285540663    28.55364869    97.79548415
 Q    141 140  62     0.807341315678    27.76924127   188.93883241
 Q     59  29  26     3.775261580341   100.56723116   355.85708635
 Q    143  59  29     1.544150251757   137.41553441   246.22308627
 Q    143  59  29     0.842496290793   114.52194568   258.34717914
 Q    122  38  36     3.227057483219    79.79510095   149.84441380
 Q    146 122  38     1.482767682410    42.26649515   322.42047180
 Q    146 122  38     0.811480129147    50.67539937   355.52192938
 Q     59  29  26     2.825402626176   165.96618120   307.43158011
 Q    149  59  60     1.497497913187    94.10667756   163.14632674
 Q    150 149  59     0.806287789812    26.24967361   128.01408165
 Q     54  53  14     2.674527995741   157.74969308    95.20924214
 Q    152  54  53     1.464035518695    69.77272781   150.16759516
 Q    153 152  54     0.793788384899    27.43862719     0.08603491
 Q    138 137  39     3.534642839100   106.16973148   189.97126773
 Q    155 138 137     1.538733245238   113.03162684   335.26988506
 Q    155 138 137     0.834925146345   133.74281945   350.70344129
 Q    119  43  41     3.654449342924    70.41878983   217.69710331
 Q    158 119  43     1.439548540342   109.67713914   283.08963243
 Q    159 158 119     0.799374755668    27.05650857   187.70762693
 Q     44  41   5     1.967256973555    91.74984640   131.83100943
 Q    161  44  41     1.573213272255   147.14938715   252.97507348
 Q    161  44  41     0.851410594249   163.60040735   211.21567827
 Q    159 158 119     3.107941440890   103.77222392    11.34213542
 Q    164 159 158     1.511323922923    88.98140486   120.22374363
 Q    164 159 158     0.832946576918    63.87269338   123.17223331
 Q    162 161  44     2.603708893098   142.36634909    58.93997712
 Q    167 162 161     1.601530517973    66.03998609   324.65104792
 Q    168 167 162     0.846935652810    23.66830566   290.56705505
 Q    167 162 161     3.761940988373   146.34968823    70.79696479
 Q    170 167 162     1.619073809312    66.91810535   213.36492691
 Q    170 167 162     0.870287308881    88.26194362   218.65386690
 Q     93  92  24     3.170772776469    85.20955567   266.41054473
 Q    173  93  92     1.491375204300   102.07216053   176.81785535
 Q    173  93  92     0.835583628370    75.04985409   172.19867028
 Q     73  71  31     3.734501305395   118.95118946   117.93055861
 Q    176  73  71     1.553640885147   108.93034751     1.21326158
 Q    176  73  71     0.834505841801   106.86613378    26.79826416
 Q    108 107  69     2.668745023415   149.51883782    96.32595909
 Q    179 108 107     1.490167775789   108.81961409    46.44415734
 Q    179 108 107     0.824984848346   107.32664299    17.02443712
 Q    113  60  59     2.499979999920   136.27389453   173.45457345
 Q    182 113  60     1.593580873379    74.01521900   350.31988420
 Q    182 113  60     0.846699474430    65.55039078    11.70345810
 Q    104  18  17     2.079735560113   100.28697892    62.54783340
 Q    185 104  18     1.512811951301   138.52196246    70.33783093
 Q    185 104  18     0.818779579618   161.41026637    90.69404629
 Q     51  50  20     4.432008573999    93.58306558   147.70984166
 Q    188  51  50     1.579905060439    53.20158138   352.88270366
 Q    188  51  50     0.867294644282    65.31347593   327.02138089
 Q    157 155 138     3.954099138868   108.57976941   104.54069575
 Q    191 157 155     1.482464164828   109.19840723   221.21987961
 Q    191 157 155     0.816394512475    85.47817538   211.18459151
 Q     48  47  49     5.223810869471   116.67055531   258.60786255
 Q    194  48  47     1.551869839903    70.54695610   255.02039899
 Q    194  48  47     0.843860177992    95.28453342   254.33539904
 Q    180 179 108     2.098904476149   156.66561627    38.70898952
 Q    197 180 179     1.522169504359    63.25430331    24.31059420
 Q    198 197 180     0.827707677867    23.43312778    64.95811922
 Q     99  98  19     2.459796739570   159.49199485   318.24868408
 Q    200  99  98     1.551805400171    80.37681852   166.52669450
 Q    200  99  98     0.847938677028    62.66696196   149.05364990
 Q     68  16  15     3.019370795381   152.13509376   164.63217221
 Q    203  68  16     1.442705791213   152.73520016   348.73344842
 Q    204 203  68     0.802184517427    27.87844320    73.60111958
 Q    179 108 107     4.687579332662   153.69685753   236.58508292
 Q    206 179 108     1.490536816050   116.26851369   300.27311344
 Q    207 206 179     0.836839291621    27.86621442   322.41873771
 Q    143  59  29     2.692990902324   111.50166845   148.03628585
 Q    209 143  59     1.596026315573    66.19667405   318.80443098
 Q    209 143  59     0.858894638474    68.98151650   293.06110121
 Q     86  25  23     3.138295715830   148.16597708   151.58180786
 Q    212  86  25     1.483576759052    25.03726825   329.90738152
 Q    213 212  86     0.806845710158    26.85736375   174.86507546
 Q     35  27  26     2.708431280280    70.98273289   160.59055858
 Q    215  35  27     1.574960316960    89.93821357   281.46268114
 Q    215  35  27     0.841486779456   114.60693049   278.45880927
 Q     32  17   9     3.569257625894   131.37072908   256.08776688
 Q    218  32  17     1.587797216272   142.88134372   231.14402857
 Q    218  32  17     0.860058137570   128.95514445   258.28353567
 Q    218  32  17     5.177344879376   110.22953397    86.28813498
 Q    221 218  32     1.573531061022    65.69451617   282.71935797
 Q    222 221 218     0.847289796941    23.44154474   281.88920056
 Q    155 138 137     2.354336424558    52.38668932   172.50648742
 Q    224 155 138     1.464889074299    82.70210568    64.61476344
 Q    225 224 155     0.822982381342    27.60896929   291.90644196
 Q    163 161  44     3.008737276666   101.22817258   243.40278412
 Q    227 163 161     1.467855578727    45.04329385   151.73848907
 Q    228 227 163     0.815475321515    27.50538659   199.15711564
 Q    200  99  98     2.639355982053   103.88884022   326.59038345
 Q    230 200  99     1.525712948100    64.18944176    29.18959916
 Q    230 200  99     0.838927887247    47.98637074     5.99106172
 Q    144 143  59     2.402769235695   114.44892712   189.21025080
 Q    233 144 143     1.547449514524    59.46084169   320.72409847
 Q    234 233 144     0.838391316749    25.07460568   288.50995907
 Q    173  93  92     2.547508586835   142.39214485   323.79477067
 Q    236 173  93     1.565055909544    65.53914711    72.19753566
 Q    236 173  93     0.842258867570    47.84990912    54.46667859
 Q    127 126 125     2.516922724281    98.48757029   156.59680149
 Q    239 127 126     1.592168332809   163.40260182   198.64969196
 Q    240 239 127     0.860290648560    22.89709825   238.74319362
 Q    230 200  99     3.595580620706   141.26912975   305.95989362
 Q    242 230 200     1.548999677211   104.77000971   330.69011054
 Q    242 230 200     0.841486779456   101.49392606   305.72176376
 Q     50  20  13     2.145553541630   108.67058535    64.08535524
 Q    245  50  20     1.487615541731   156.64744244    66.86592687
 Q    245  50  20     0.816516993087   165.88654310   144.72140705
 Q    201 200  99     3.440784794200   109.37894789   218.15784797
 Q    248 201 200     1.527154216181   107.73119394   101.00851635
 Q    249 248 201     0.838450952650    25.50102152    72.74664437
 Q    206 179 108     4.322973513682    71.64350169   102.53181858
 Q    251 206 179     1.527710705598    73.98266012   315.04179182
 Q    252 251 206     0.839702328209    26.02983548   285.88644189
 Q    228 227 163     3.142499005569   112.31167254   260.74161839
 Q    254 228 227     1.552900511945    73.38108134   204.51700201
 Q    255 254 228     0.840535543567    23.64371157   221.21612145
 Q    201 200  99     2.943891981714    91.88413367   138.97528552
 Q    257 201 200     1.462395295397    74.02569050    72.03477099
 Q    257 201 200     0.815536633144    77.19523016    43.99769266
 Q    165 164 159     3.490673287491   100.11816035    62.83952685
 Q    260 165 164     1.467617116281    29.59995607   345.43627211
 Q    261 260 165     0.788479549513    26.04198068   158.89935094
 Q    238 236 173     2.410414902045   109.18317996   280.78867404
 Q    263 238 236     1.593172934744   121.19945311   153.03415531
 Q    264 263 238     0.858020978765    25.13857004   196.65567443
 Q    176  73  71     2.484994969814    55.36183711   243.96083377
 Q    266 176  73     1.592168332809    72.14969139   218.55610130
 Q    266 176  73     0.859883713068    51.52717999   229.28969310
 Q    174 173  93     2.592566296163   105.67116092   191.59051229
 Q    269 174 173     1.521873844969   163.76385185   282.11421953
 Q    270 269 174     0.844452485342    26.05946298    68.14424775
 Q    195 194  48     3.141814762204   111.06433336   295.77184552
 Q    272 195 194     1.440486029089    34.36748068   189.14975506
 Q    272 195 194     0.796115569500    20.70500123   135.02725488
 Q    131  87  86     2.364656423246    94.78467683   270.10104463
 Q    275 131  87     1.526433752247   120.98101112   343.29189124
 Q    275 131  87     0.823468275042   132.41535095   316.08531298
 Q     55  53  14     3.176979697763   139.59093541   261.28806708
 Q    278  55  53     1.618981161101   150.58043772   322.21998982
 Q    278  55  53     0.876698351772   173.58250237   288.77154259
 Q    126 125  50     2.530000000000    97.03994402   339.73643618
 Q    281 126 125     1.563105882530    56.08064139   182.34022690
 Q    281 126 125     0.850235261560    46.25775840   153.18830391
 Q    119  43  41     3.037466049193    27.97635241   310.55530157
 Q    284 119  43     1.528201557387   120.13791799   267.16966472
 Q    285 284 119     0.835822947759    26.32908503   216.41582791
 Q    242 230 200     3.428133602997   144.36897924   157.91738190
 Q    287 242 230     1.591225942473    64.39300853    67.99943656
 Q    288 287 242     0.860116271210    24.17583200   269.88942783
 Q    268 266 176     1.941494269886    87.46292581    76.21621214
 Q    290 268 266     1.539382993280   177.51822777   234.76102895
 Q    290 268 266     0.833366666000   158.42342577    29.38211029
 Q    239 127 126     2.478749684821   103.78990382   272.28998148
 Q    293 239 127     1.478445129181    71.56799187    14.43447008
 Q    294 293 239     0.816210757096    25.24183567   300.15007206
 Q    150 149  59     3.882743875148   129.33018257    62.57810790
 Q    296 150 149     1.516509149329   102.10418467   152.06957664
 Q    296 150 149     0.828311535595   109.08543602   123.35599544
 Q    158 119  43     4.176613460688    91.67220020   107.95048277
 Q    299 158 119     1.583571911850    94.39116234   279.37809810
 Q    299 158 119     0.838152730712    85.87188742   257.90357039
 Q    204 203  68     2.950559269020   174.26735824   179.92303730
 Q    302 204 205     1.565726668356    71.21825138   332.56561950
 Q    302 204 205     0.844097150807    91.75557081   344.95556686
 Q    142 141 140     2.090287061626   129.64844907   145.99732251
 Q    305 142 141     1.522399421965   147.83043082   218.49806958
 Q    305 142 141     0.818474190186   156.95358445   274.94848151
 Q    167 162 161     2.205901176390    79.56973516   102.71075105
 Q    308 167 162     1.471903529447    78.86573192   180.18373505
 Q    309 308 167     0.801061795369    26.39135545   327.23675978
 Q    171 170 167     4.138755851702   126.82426582   273.70678457
 Q    311 171 170     1.623607095328    40.05301827   306.25023775
 Q    312 311 171     0.871607709925    22.96381266   338.34287756
 Q    111 110  35     2.024376447205   125.90003669    25.34270529
 Q    314 111 110     1.607513608029    70.17614365   167.81232266
 Q    314 111 110     0.869655104050    67.30321659   192.95155281
 Q    227 163 161     5.113403954315   124.57370393   338.91195645
 Q    317 227 163     1.557465890477    25.75029416   256.59278250
 Q    318 317 227     0.839761871009    22.92462273   196.02027216
 Q    204 203  68     2.334202219175   111.27493144   244.73563472
 Q    320 204 203     1.528561415187    72.26596860   120.82370198
 Q    321 320 204     0.814493707772    24.80946442    55.40122188
 Q    123 122  38     1.967384049951   123.51790474   281.84011443
 Q    323 123 122     1.504493270174   113.38893941   140.53873242
 Q    324 323 123     0.823832507249    25.65095706   328.86387922
 Q    191 157 155     2.132252330284    25.86099950    30.58355962
 Q    326 191 157     1.401606221447    71.02809783   224.90512730
 Q    326 191 157     0.795801482783    76.96908999   194.64621839
 Q     49  47  21     2.160578626202   148.07209080   305.60407436
 Q    329  49  47     1.447273298310    99.75284361   166.33396979
 Q    330 329  49     0.805791536317    27.48217719     3.20691853
 Q    229 228 227     2.283790708449   111.25344859   111.28268390
 Q    332 229 228     1.594020075156   147.89497658    57.63774085
 Q    332 229 228     0.851469318296   142.23761728    19.44784465
 Q    181 179 108     2.085113905762   140.18482802   331.15347250
 Q    335 181 179     1.602154799013   125.89619701   129.21253522
 Q    336 335 181     0.853814968245    23.53008589   139.47167087
 Q    267 266 176     3.142451272494   106.66348837   298.85220407
 Q    338 267 266     1.665743077428    84.01712472   180.82243370
 Q    338 267 266     0.877553417178   103.10150923   189.79740163
 Q     47  21  20     1.945122104136    87.88807553   302.44526245
 Q    341  47  21     1.553158073089   152.45762037   215.56069308
 Q    342 341  47     0.849588135510    25.68110783   198.66923189
 Q    132 131  87     3.411290078548   105.81938126   188.50831721
 Q    344 132 131     1.482362978491    31.46974271   123.22031324
 Q    344 132 131     0.825893455598    17.65260744    65.45095057
 Q     94  92  24     4.475377079085   106.16865270   192.13885098
 Q    347  94  92     1.575372971712    73.64503525   228.90781378
 Q    347  94  92     0.831564790019    91.94637947   214.16474599
 Q    178 176  73     2.947303852676   102.29625096   156.07867098
 Q    350 178 176     1.547707982793    63.43065433   165.89193092
 Q    351 350 178     0.849293824303    24.45861953   196.34524732
 Q    338 267 266     3.378327988813   118.40407083   311.73462518
 Q    353 338 267     1.543016526159   100.32945987   247.20881908
 Q    353 338 267     0.847112743382   123.08929205   257.25851241
 Q    286 285 284     2.334994646675   118.23498399   218.36152834
 Q    356 286 285     1.490436177768   155.76290064   179.20863323
 Q    356 286 285     0.827647267862   149.62623064   240.58449911
 Q    296 150 149     3.377351032984   146.11117260   244.31572826
 Q    359 296 150     1.571655178466    66.99898023   312.20093629
 Q    359 296 150     0.854224794770    75.98257678   288.45860328
 Q    210 209 143     2.476226968596   137.65880025   151.28107340
 Q    362 210 209     1.482059378028    52.20823954   357.48073227
 Q    363 362 210     0.812219182241    27.06863206   307.26893752
 Q    289 288 287     2.502958249752    81.70470940   161.81115135
 Q    365 289 288     1.560160248180   155.07835565   294.09385304
 Q    366 365 289     0.836241591886    23.02874310   175.40025918
 Q     89  29  26     1.797470444820    86.80309526   205.58703974
 Q    368  89  29     1.573022568179   135.46276796   168.71815068
 Q    369 368  89     0.840178552452    23.01746465   190.62825547
 Q    353 338 267     2.365607744323    48.08924432    92.82533003
 Q    371 353 338     1.538570765353    66.19252622   278.58550810
 Q    372 371 353     0.841486779456    24.44819010    40.50752974
 Q    260 165 164     2.930699575187    87.30731362   104.69732613
 Q    374 260 165     1.600156242371    72.89776058    85.75682407
 Q    375 374 260     0.849117188614    23.32255076    90.29702812
 Q    218  32  17     3.215182731977    99.67491307   128.50863594
 Q    377 218  32     1.575722056709    67.51424734   233.79984213
 Q    378 377 218     0.857962703152    23.94073909    30.54678882
 Q    377 218  32     2.722902862755   149.88850757     7.83742703
 Q    380 377 218     1.537042614894   145.92167028   323.40496013
 Q    381 380 377     0.843445315358    25.71696504   245.77667432
 Q    345 344 132     2.321400439390   138.59116952   106.58553694
 Q    383 345 344     1.515816611599   119.60203730   231.55719038
 Q    384 383 345     0.827888881433    25.83511806    38.11373054
 Q    269 174 173     2.349702108779    58.23637380   140.58600000
 Q    386 269 174     1.542400726141    77.05294701    59.61761783
 Q    387 386 269     0.826075057123    25.60622117   354.20464715
 Q    181 179 108     1.976107284537   105.02030503   261.34332974
 Q    389 181 179     1.626468567172   135.89454984   141.64404107
 Q    389 181 179     0.880511215147   156.06849795   122.24113776
 Q    190 188  51     2.136866865296   113.11627836   197.84273277
 Q    392 190 188     1.547740288291   118.96003439   344.59248496
 Q    393 392 190     0.840357066966    25.33080577   201.74424211
 Q    154 153 152     2.229461818467   105.54578714   252.63913905
 Q    395 154 153     1.469727865967   138.51306871   349.80781640
 Q    396 395 154     0.814923309275    25.98903696   180.51498723
 Q    349 347  94     2.572411320143   108.41373968   249.78687637
 Q    398 349 347     1.515288751361   139.85615359   326.61043925
 Q    399 398 349     0.832646383527    24.53259740   150.15514120
 Q     51  50  20     2.219662136452   148.41338384   126.64908315
 Q    401  51  50     1.469489707347   104.89258024   139.81402992
 Q    402 401  51     0.817924201867    27.40963264   344.12202073
 Q    314 111 110     2.061407286297    82.88750478   354.63936826
 Q    404 314 111     1.567832899259    88.92916816    98.06637438
 Q    405 404 314     0.832165848855    23.49840565    59.35277022
 Q    306 305 142     2.200681712561   142.94939731   333.51237201
 Q    407 306 305     1.557209041844    84.41526942   205.78815757
 Q    408 407 306     0.841724420461    25.39373136    18.49680481
 Q    279 278  55     2.500019999920   132.33621700    10.37843177
 Q    410 279 278     1.615363736129    61.10660696   146.28192483
 Q    410 279 278     0.868562030024    43.01074860   128.90409627
 Q    181 179 108     2.160578626202    97.32963315   182.39946645
 Q    413 181 179     1.629263637353   151.05394797   135.58118937
 Q    413 181 179     0.875728268357   150.15850268   180.43352724
 Q    371 353 338     2.666589582219    64.69114126   156.29441418
 Q    416 371 353     1.560961242312   106.48280672   345.10931754
 Q    416 371 353     0.843326745692   119.92932471   325.24138222
 Q    348 347  94     2.044896085379   120.14104569   339.73990924
 Q    419 348 347     1.469829922134    85.95535017   127.60239673
 Q    420 419 348     0.821035931004    26.66887103    45.54694048
 Q    212  86  25     2.564936646391   103.35491893   161.62171745
 Q    422 212  86     1.523745385555    60.82026803   295.19024180
 Q    423 422 212     0.820060973343    24.49501927    59.19700749
 Q    318 317 227     2.413400091158   100.47078234    10.41387371
 Q    425 318 317     1.523581307315    75.78710921   111.00156168
 Q    425 318 317     0.830602191184    65.58741303   135.27934796
 Q    218  32  17     2.115774090020    61.40827646   202.19524598
 Q    428 218  32     1.515552704461   155.55383292   169.55815352
 Q    428 218  32     0.827707677867   151.85016566   227.82931853
 Q    137  39  38     2.408588798446   112.61413403   338.35163751
 Q    431 137  39     1.468638825580    74.70521483   175.01917889
 Q    431 137  39     0.805791536317    54.18900069   194.15608272
 Q    424 423 422     2.157591249519   142.55723142   181.79150307
 Q    434 424 423     1.568343074713   149.26667410   322.57169852
 Q    434 424 423     0.848881617188   170.96203274   286.28358832
 Q    366 365 289     1.963491787607   117.73424024    36.53795716
 Q    437 366 365     1.416050846545    94.56308978   185.33772586
 Q    437 366 365     0.800374912151    95.45881652   214.84061272
 Q    347  94  92     2.290873195967    92.85968313    39.74500726
 Q    440 347  94     1.516608057476    62.38056538   291.36618076
 Q    441 440 347     0.827586853448    26.17634497    39.23400732
 Q    407 306 305     2.376257561798   130.74518296    10.33424230
 Q    443 407 306     1.561633759881    72.58857198   139.98767179
 Q    444 443 407     0.834925146345    23.65450035   287.07290017
 Q    243 242 230     2.264641251943    86.97531573    44.09925234
 Q    446 243 242     1.598186472224    73.93114191    46.31241026
 Q    446 243 242     0.841783820229    84.34340408    65.92998116
 Q    260 165 164     2.025907204193   112.71192082   238.71640222
 Q    449 260 165     1.562977926907    78.42591178   221.47638328
 Q    450 449 260     0.843919427434    25.33145937    80.11348339
 Q    198 197 180     2.206558406206   103.70910367   168.24398550
 Q    452 198 197     1.520098681007   126.77148584    21.92138484
 Q    453 452 198     0.830060238778    24.71428813   215.06063016
 Q    169 168 167     1.934450826462   133.30892965   232.69167191
 Q    455 169 168     1.486573240712   152.91367160   150.42654530
 Q    455 169 168     0.825227241431   179.49698752    90.13991405
 Q    295 294 293     2.172394991708   103.71179635   193.33464673
 Q    458 295 294     1.470510115572   116.91376302   223.91346998
 Q    458 295 294     0.806163755077   134.78477787   197.57729361
 Q    242 230 200     2.454098612526   112.82675121   112.63412928
 Q    461 242 230     1.411701101508   107.03098901   318.55466197
 Q    461 242 230     0.803803458564    78.50520988   315.85885728
 Q     80  22  20     2.058761763779   120.94188404   323.33285695
 Q    464  80  22     1.545088994201   159.49350672   311.33527587
 Q    465 464  80     0.831504660239    23.12720561   212.55357230
 Q    265 264 263     2.086576142871    95.15302407   113.94331427
 Q    467 265 264     1.461574493483   104.57219050   288.78394612
 Q    467 265 264     0.806783738061   127.08507452   271.49935122
 Q    449 260 165     2.440614676675   114.54797130    61.22586928
 Q    470 449 260     1.501932089011    76.53095906   135.74468692
 Q    470 449 260     0.826861536172    52.37862829   124.16329203
 Q    130 129 128     2.033937068840   125.82800909   170.24410681
 Q    473 130 129     1.595524991970   153.97728888   313.48364854
 Q    474 473 130     0.857088093489    21.71063525   233.21723336
 Q     32  17   9     1.763859404828   108.81947186   287.44251347
 Q    476  32  17     1.601280737410   138.00110421   144.64520604
 Q    476  32  17     0.861162005664   160.02607907   142.03849944
 Q    214 213 212     2.022399564873    98.05681761   229.44213738
 Q    479 214 213     1.592827674295   157.45242886    14.23369899
 Q    480 479 214     0.864060183089    23.03086596   183.10988217
 Q    371 353 338     2.039558775814   149.92892125   177.01295590
 Q    482 371 353     1.520887898565    93.39324942   245.62159114
 Q    483 482 371     0.822374610503    24.28086419   290.94361955
 Q    199 198 197     3.386591206508   110.80868060   145.07393419
 Q    485 199 198     1.517267280343    28.79265552   289.30412909
 Q    485 199 198     0.830662386292    51.19236611   308.69844764
 Q    273 272 195     2.379306621686   153.15513087   159.70154407
 Q    488 273 272     1.432340741584    83.79085788   140.05349520
 Q    488 273 272     0.805977667184    62.81887974   160.63459125
 Q    274 272 195     2.110923968313    92.08699489   228.34246801
 Q    491 274 272     1.526040628555   145.68875018   291.34896113
 Q    492 491 274     0.843208159353    26.11566945   157.66417243
 Q     66  65  28     2.288645887856   149.85545013   348.22088617
 Q    494  66  65     1.484688519522    75.30611505   140.60919106
 Q    494  66  65     0.809011742807    51.64661120   148.78981666
 Q     41   5   4     2.022399564873   122.20250228   134.02725011
 Q    497  41   5     1.504559736268   172.94762660   316.72007182
 Q    498 497  41     0.819573059587    25.92569507   198.41211439
 Q    405 404 314     2.442560132320   140.45165237   293.64967663
 Q    500 405 404     1.494121815650    68.61368131   217.79567940
 Q    501 500 405     0.805481222624    24.90177975    60.93496400
 Q    370 369 368     1.986781316602   122.15116359   198.11858451
 Q    503 370 369     1.516871781002   139.71623309    19.83481124
 Q    503 370 369     0.844037913840   159.88163819    55.64184478
 Q    148 146 122     1.924421991144    91.49344083   148.43731552
 Q    506 148 146     1.520328911782   138.30942287   313.00803691
 Q    507 506 148     0.834386001800    26.59712042   186.28445189
 Q    296 150 149     2.184605227495    67.73027154   319.01567576
 Q    509 296 150     1.588489848882    88.05136296   196.70117142
 Q    510 509 296     0.862380426494    23.31730096   122.15702209
 Q    346 344 132     1.790781952109    94.79770166   322.77098163
 Q    512 346 344     1.544700618243   149.87931972   164.24891473
 Q    513 512 346     0.828794305000    24.06116949   213.29005519
 Q    235 234 233     2.710479662348    92.54485873   268.41612865
 Q    515 235 234     1.461882348207    69.67839323   297.53466075
 Q    515 235 234     0.808455317256    96.37205702   293.51874107
 Q    123 122  38     2.969242327598   152.37700107   104.39217433
 Q    518 123 122     1.453168950948    58.86810375   258.51569549
 Q    518 123 122     0.798498591107    73.24229898   285.61761955
 Q    403 402 401     2.015167486836    97.94760647   240.32678821
 Q    521 403 402     1.553994851986   127.99812426   347.77063272
 Q    522 521 403     0.833666600027    25.82795225   172.20181454
 Q    419 348 347     1.992310216809   134.32376351   322.56521939
 Q    524 419 348     1.503761949246    93.13029994    51.85556031
 Q    525 524 419     0.816639455329    25.74846047    23.95141451
 Q    445 444 443     2.226679141682   102.01163316   243.33704054
 Q    527 445 444     1.660752841334   172.01388538   175.84441089
 Q    528 527 445     0.869310071263    17.95486885   151.05738796
 Q    212  86  25     2.812312215953   145.71458713   246.60327566
 Q    530 212  86     1.665923167496   110.99622383   358.72882062
 Q    530 212  86     0.878464569576   106.49601786   339.29440895
 Q    511 510 509     2.005118450366    94.27171220   254.92101685
 Q    533 511 510     1.468230227178   170.41773212   193.93169907
 Q    533 511 510     0.793032155716   152.39431879   126.51782011
 Q    205 204 203     2.301781918428    97.22433314   149.67832613
 Q    536 205 204     1.431013626770   158.92232519   262.26824772
 Q    537 536 205     0.809135340966    29.37622963   137.89985079
 Q    436 434 435     1.953714411064    93.41875872   224.58300968
 Q    539 436 434     1.597904878270   165.04435971   268.77807787
 Q    540 539 436     0.858487041253    22.08823251   186.57666673
 Q    487 485 199     2.050829100632    80.77836572    58.63536702
 Q    542 487 485     1.524663897389   122.36448739   350.27798086
 Q    542 487 485     0.835523787812   147.21081952   357.69747120
 Q    222 221 218     2.011119091451   106.91241261   314.18965287
 Q    545 222 221     1.616477652181   140.58606215   149.79429597
 Q    545 222 221     0.856212590424   158.16401166   172.17616311
 Q    175 173  93     2.181398633904    80.64463298   250.08174916
 Q    548 175 173     1.565439235486   147.97295466   279.28454931
 Q    548 175 173     0.841427358719   153.42721497   326.10135035
 Q    453 452 198     3.477067730143   116.45431544   242.45662181
 Q    551 453 452     1.562657992012    32.70237410    25.40955213
 Q    551 453 452     0.850646812725    54.34704652    38.74808245
 Q    397 396 395     2.224702227265    85.28577403   132.12292347
 Q    554 397 396     1.599281088489   160.89721459   210.11135937
 Q    555 554 397     0.852408352845    22.73714664   262.09883299
 Q    531 530 212     2.224162763828   156.86454866   109.95662418
 Q    557 531 530     1.484183277092    79.31232206   282.12612572
 Q    557 531 530     0.823225364041    74.17858858   309.98893235
 Q    311 171 170     2.048267560647    86.47444125   206.38278775
 Q    560 311 171     1.540454478393   135.53387887   230.82993317
 Q    560 311 171     0.847938677028   159.94575632   240.14005078
 Q    178 176  73     2.300630348405   100.63138737    26.38493762
 Q    563 178 176     1.468911161371   148.55421191   349.67207387
 Q    563 178 176     0.818779579618   172.31724479   298.27344529
 Q    554 397 396     2.484854120467    77.54979868   314.96361419
 Q    566 554 397     1.449310180741    72.50398898   141.70881561
 Q    566 554 397     0.804549563420    60.29060198   114.63417261
 Q    313 312 311     2.159652749865   100.88302675   181.50349136
 Q    569 313 312     1.560000000000   147.50522475    76.01730351
 Q    569 313 312     0.859127464350   171.92047008    56.21116029
 Q    308 167 162     2.290349318336   129.59636194    16.27101929
 Q    572 308 167     1.611241757155    83.05842506   319.58212162
 Q    572 308 167     0.853287759200    66.34281368   304.36028177
 Q    146 122  38     2.122404297018   160.31873565   127.48449124
 Q    575 146 122     1.531567824159   102.47003302   126.22279481
 Q    575 146 122     0.820609529557    82.20236044   113.55349371
 Q    423 422 212     2.275280202525   120.51517346   214.98622258
 Q    578 423 422     1.538343264684    76.14952317   110.09768360
 Q    578 423 422     0.833906469576    63.17908742   132.21654408
 Q    284 119  43     2.323488756160    97.20211465   158.37538554
 Q    581 284 119     1.546867803014   141.97377654   320.07022062
 Q    581 284 119     0.836002392341   152.77807680     1.13608804
 Q    442 441 440     2.223623169514   108.55197582   110.86498145
 Q    584 442 441     1.593643623901   142.77237014   284.90104769
 Q    585 584 442     0.863770802933    23.55968538   226.69556548
 Q    158 119  43     1.810441934998    43.02106432   147.40810485
 Q    587 158 119     1.512679741386   104.20208411   299.63664663
 Q    587 158 119     0.835404093837    82.77939266   315.34509178
 Q    280 278 279     2.469838051371    89.06324380   116.58495535
 Q    590 280 278     1.515321748013   169.64982181    54.86752966
 Q    590 280 278     0.812219182241   153.05015273   353.37877414
 Q    482 371 353     2.083194662052   114.41929217   358.35791603
 Q    593 482 371     1.535024429773    81.95189422    73.42541642
 Q    593 482 371     0.836241591886    62.28068012    57.97959707
 Q     59  29  26     1.815984581432   109.71616729   302.48215437
 Q    596  59  29     1.526073392731   150.36846876   112.57048356
 Q    597 596  59     0.822253002427    25.34904450   130.13843687
 Q    397 396 395     2.065865436082    96.07611376   238.26018539
 Q    599 397 396     1.573181489848   118.15037900    31.98121071
 Q    600 599 397     0.847938677028    25.25083374   182.20727686
 Q    334 332 229     1.994993734326    99.66547979   268.50296641
 Q    602 334 332     1.683240921556   135.29263141    41.95900817
 Q    602 334 332     0.893084542471   154.37074659    27.69250426
 Q    585 584 442     2.432961158753   135.04084867   286.75847996
 Q    605 585 584     1.558011553231    85.17554328   258.36199103
 Q    606 605 585     0.851410594249    24.70443915   302.19801974
 Q    285 284 119     2.245283946409   107.99800799    69.86646033
 Q    608 285 284     1.511720873707    75.93982626   232.85037583
 Q    609 608 285     0.826438140456    25.32251729   303.65689625
 Q    415 413 181     2.295952961191    99.92644155     0.14651657
 Q    611 415 413     1.529607792867   123.41294837   330.15888657
 Q    611 415 413     0.848881617188   140.10463157   303.38203006
 Q    581 284 119     2.059368835347    96.83070873    96.18270538
 Q    614 581 284     1.492648652564   139.34461531   132.43037292
 Q    615 614 581     0.823711114408    26.05070579   210.06295610

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.952005688241     0.00000000     0.00000000
 H      1   2   0     2.020328472398   107.40301070     0.00000000
 C      1   2   3     2.835407963958   109.45053290   233.65144035
 H      4   1   2     2.039766572384   110.08195290   169.07254859
 H      4   1   2     2.013866520625   111.99242587   283.60964466
 C      4   1   2     2.965666138781   109.15387857    38.83850289
 H      7   4   1     2.105158305872   106.29378352    40.32241747
 H      7   4   1     2.049721397954   101.70029204   275.11006870
 C      7   4   1     2.697877758563   112.72977023   157.39094504
 H     10   7   4     2.043090236942   114.72917987    52.50841694
 H     10   7   4     2.098021579476   103.85285978   291.10743536
 O     10   7   4     2.707918866222   109.54762289   169.98560008
 H     13  10   7     1.882721163968   114.09314660    43.78506977
 O      1   2   3     2.628825730139   106.76969877   115.52593336
 H     15   1   2     1.728453893774   105.54520638    53.92004233
 O      9   7   4     6.220873957460   123.31970344   112.88454125
 H     17   9   7     1.839646207558    63.46067901   344.06414605
 H     17   9   7     1.891331719051    48.46659979   112.10180041
 O     13  10   7     5.535188170547   148.42199876   281.34639354
 H     20  13  10     1.877307623045   135.83107938   163.56699809
 H     20  13  10     1.818364362554    70.42729194   256.83722918
 O     12  10   7     4.921494135702   111.54464487   160.27858760
 H     23  12  10     1.847104590546   102.63214863    43.21144440
 H     23  12  10     1.831085142260    93.84678702   306.99838962
 O      3   1   2     5.403889876393   140.66386247   333.51997052
 H     26   3   1     1.815317783182   151.14680448   202.85968970
 H     26   3   1     1.812266082249    57.74219722   234.26929380
 O     26   3   1     5.415475064370    69.22151666    76.33539075
 H     29  26   3     1.873785198884    12.94092867   329.16174752
 H     29  26   3     1.836634930495    84.57135339    91.03710473
 O     17   9   7     6.286258557189   132.87615575    96.27507986
 H     32  17   9     1.823267473333     7.60826403    23.26741685
 H     32  17   9     1.762416584209   117.06889207    54.85007252
 O     27  26   3     4.356505298740   148.14293873   345.37574551
 H     35  27  26     1.821013682028   150.21174102   109.65299802
 H     35  27  26     1.842458753156   102.98371740   319.14316067
 O     36  35  27     5.985720579776    84.83092648   345.18889529
 H     38  36  35     1.823757059409    93.04152777   217.63577191
 H     38  36  35     1.808123303442    71.56704127   319.58391203
 O      5   4   1     5.131258941848   126.22110960    67.65680016
 H     41   5   4     1.823267473333    51.40479986    17.16356957
 H     41   5   4     1.858956553071    92.81751978   262.97374422
 O     41   5   4     6.706797521320    71.33605007   182.11262431
 H     44  41   5     1.774632948278   125.92680513     0.04466120
 H     44  41   5     1.806048350472    23.15890315   313.05723894
 O     21  20  13     3.667091347092   152.06106379    38.21751082
 H     47  21  20     1.902251304081   168.84526086    58.27133743
 H     47  21  20     1.823757059409    93.14354736   196.32098807
 O     20  13  10     5.571103663401   127.23269205   341.90145665
 H     50  20  13     1.805257264867   119.41765575   269.36150823
 H     50  20  13     1.833813452840    24.57157520   291.14832642
 O     14  13  10     3.642272484722   165.75264376    46.99950760
 H     53  14  13     1.785766200003    81.37963417    21.03432438
 H     53  14  13     1.896705233081    88.32637442   127.28120415
 O     11  10   7     5.462910309099   115.51127261    61.63522162
 H     56  11  10     1.838675366703    83.87325369   339.18380653
 H     56  11  10     1.815022681533    74.47656395    79.37416587
 O     29  26   3     6.337827054443   104.02907295   210.03225556
 H     59  29  26     1.739061479929    23.49763575   258.49927141
 H     59  29  26     1.878448612386    99.53591912   157.64748342
 O     15   1   2     5.044259246827   123.62750363   270.68723617
 H     62  15   1     1.798816797441     9.82874476   109.93149141
 H     62  15   1     1.814333924358    98.32354474   200.76322454
 O     28  26   3     3.403448705410   165.03205303   160.30336101
 H     65  28  26     1.857899699892    81.29138297   126.77664850
 H     65  28  26     1.877783119525   155.26117247   256.99773692
 O     16  15   1     4.846364688998   112.94307343   218.75059915
 H     68  16  15     1.867772272771    57.85421951   202.71695749
 H     68  16  15     1.847104590546    87.35225634    95.29520618
 O     31  29  26     3.698363507210   164.79269667   249.78325906
 H     71  31  29     1.866720410662   106.32770548     5.77650376
 H     71  31  29     1.792153937636   117.14476829   243.52991597
 O     17   9   7     5.220366307258    79.68287755   220.62041732
 H     74  17   9     1.812266082249   125.33717975   105.21191814
 H     74  17   9     1.811083398145    24.94779278   118.40936029
 O     24  23  12     4.103839542675   153.92925746    17.32285122
 H     77  24  23     1.886984041567   114.24574676    73.99675303
 H     77  24  23     1.853569934743    81.94713109   335.74195065
 O     22  20  13     4.270739254357   133.48476626   125.82949207
 H     80  22  20     1.822287906576    75.73775017    86.71513401
 H     80  22  20     1.761909953392    96.92074571   193.12732071
 O     43  41   5     4.212775587106   161.94321342   125.80301048
 H     83  43  41     1.819149748343   172.36089779   139.23138112
 H     83  43  41     1.918421081509    84.86903267   304.92096747
 O     25  23  12     4.275753332109   162.28860708   229.71968630
 H     86  25  23     1.807530702792    94.63538401   352.84663836
 H     86  25  23     1.794642972387    91.91751880   251.02670415
 O     29  26   3     5.199357470492   121.28568217   276.81724652
 H     89  29  26     1.866720410662   128.80168679   289.85666231
 H     89  29  26     1.834592224911     9.71534934   312.47638448
 O     24  23  12     5.253676562075   122.85395184   159.34467122
 H     92  24  23     1.885469455958    87.25382118   184.71585675
 H     92  24  23     1.835078789626    67.99854891   283.48459852
 O     57  56  11     4.262746349463   119.20720857   269.95529553
 H     95  57  56     1.843330739573    70.59658273   303.55006451
 H     95  57  56     1.874928331801   108.24765556   209.00339384
 O     19  17   9     3.335460308362   160.26596171   110.43175122
 H     98  19  17     1.752663685259   105.83889055    42.79126090
 H     98  19  17     1.841295462235   136.71292807   169.39525461
 O     45  44  41     3.448374817417   173.51575309   115.85640430
 H    101  45  44     1.866720410662   117.58813002   168.97559716
 H    101  45  44     1.833521328034   128.60016466    12.12542768
 O     18  17   9     3.526099335998   154.17009233   111.92863492
 H    104  18  17     1.763429409178   148.58585867   162.52116012
 H    104  18  17     1.794145441682   101.89002178   315.34237991
 O     69  68  16     3.042752497199   170.51669066     3.65528554
 H    107  69  68     1.790459417558   122.83950014    99.10228249
 H    107  69  68     1.867294227084   125.95589931   306.02915085
 Q     35  27  26    10.423479946246   103.47354305   225.34789366
 Q    110  35  27     2.939723960539    47.49838142   310.12481951
 Q    111 110  35     1.601480185120    25.87322943   218.39953065
 Q     60  59  29     6.798183066675    91.96295614   204.75263492
 Q    113  60  59     2.757511270876    84.52780558   347.07400816
 Q    114 113  60     1.507996718706    26.77482634    73.63052487
 Q     89  29  26     3.878590959923   108.37323303   112.77581227
 Q    116  89  29     2.866285369557   137.78595748   111.12014583
 Q    117 116  89     1.570747819550    25.95356367   171.70699701
 Q     43  41   5    12.162175218387    86.10285876   169.99655471
 Q    119  43  41     2.865600050319   131.32415985    90.30997633
 Q    119  43  41     1.558537236836   118.83391362    65.68152167
 Q     38  36  35     6.729494923925    74.19189726   130.16250137
 Q    122  38  36     2.952390932747    81.02548380    47.72231509
 Q    123 122  38     1.608377873968    24.52127950   130.26290926
 Q     50  20  13     3.708006732557    88.95203085   175.41139112
 Q    125  50  20     2.758288180528   149.26200455   205.21709743
 Q    126 125  50     1.525068701441    27.47524806   175.12746675
 Q    117 116  89    10.266518777317    98.96922013    53.42050591
 Q    128 117 116     3.046271351731    70.66029301   155.47846454
 Q    129 128 117     1.631524363152    23.38904673   305.50614388
 Q     87  86  25     4.869006910471   168.11887811    71.00736797
 Q    131  87  86     3.098344164218    58.51081473   171.94354167
 Q    131  87  86     1.649374794060    44.29603190   151.64533436
 Q     82  80  22     9.140083930523    89.50067360   203.68321749
 Q    134  82  80     3.103756525509    25.34798765    49.60297197
 Q    135 134  82     1.635896086859    20.88572501   257.33689617
 Q     39  38  36     4.643730426176   163.70456196    64.70108912
 Q    137  39  38     2.938812747841    76.06983269   156.59169711
 Q    138 137  39     1.612147947925    24.84793197   329.52011206
 Q     62  15   1     6.739649376290   111.11825910    81.17028319
 Q    140  62  15     2.776547284383    28.55364869    97.79548415
 Q    141 140  62     1.525653983230    27.76924127   188.93883241
 Q     59  29  26     7.134210470760   100.56723116   355.85708635
 Q    143  59  29     2.918021085446   137.41553441   246.22308627
 Q    143  59  29     1.592087258443   114.52194568   258.34717914
 Q    122  38  36     6.098254861705    79.79510095   149.84441380
 Q    146 122  38     2.802024839984    42.26649515   322.42047180
 Q    146 122  38     1.533475207206    50.67539937   355.52192938
 Q     59  29  26     5.339237181534   165.96618120   307.43158011
 Q    149  59  60     2.829860942042    94.10667756   163.14632674
 Q    150 149  59     1.523663107869    26.24967361   128.01408165
 Q     54  53  14     5.054125449455   157.74969308    95.20924214
 Q    152  54  53     2.766626180667    69.77272781   150.16759516
 Q    153 152  54     1.500042655746    27.43862719     0.08603491
 Q    138 137  39     6.679506947125   106.16973148   189.97126773
 Q    155 138 137     2.907784426659   113.03162684   335.26988506
 Q    155 138 137     1.577779868917   133.74281945   350.70344129
 Q    119  43  41     6.905908428415    70.41878983   217.69710331
 Q    158 119  43     2.720352497732   109.67713914   283.08963243
 Q    159 158 119     1.510599366584    27.05650857   187.70762693
 Q     44  41   5     3.717576915065    91.74984640   131.83100943
 Q    161  44  41     2.972942234812   147.14938715   252.97507348
 Q    161  44  41     1.608932850650   163.60040735   211.21567827
 Q    159 158 119     5.873158163546   103.77222392    11.34213542
 Q    164 159 158     2.855988313968    88.98140486   120.22374363
 Q    164 159 158     1.574040914563    63.87269338   123.17223331
 Q    162 161  44     4.920296740411   142.36634909    58.93997712
 Q    167 162 161     3.026454074087    66.03998609   324.65104792
 Q    168 167 162     1.600476436864    23.66830566   290.56705505
 Q    167 162 161     7.109038199998   146.34968823    70.79696479
 Q    170 167 162     3.059606090204    66.91810535   213.36492691
 Q    170 167 162     1.644604671613    88.26194362   218.65386690
 Q     93  92  24     5.991892180420    85.20955567   266.41054473
 Q    173  93  92     2.818290699047   102.07216053   176.81785535
 Q    173  93  92     1.579024219608    75.04985409   172.19867028
 Q     73  71  31     7.057184713969   118.95118946   117.93055861
 Q    176  73  71     2.935955783391   108.93034751     1.21326158
 Q    176  73  71     1.576987498161   106.86613378    26.79826416
 Q    108 107  69     5.043197215519   149.51883782    96.32595909
 Q    179 108 107     2.816008989836   108.81961409    46.44415734
 Q    179 108 107     1.558995428008   107.32664299    17.02443712
 Q    113  60  59     4.724277540129   136.27389453   173.45457345
 Q    182 113  60     3.011431422942    74.01521900   350.31988420
 Q    182 113  60     1.600030124408    65.55039078    11.70345810
 Q    104  18  17     3.930130639592   100.28697892    62.54783340
 Q    185 104  18     2.858800280082   138.52196246    70.33783093
 Q    185 104  18     1.547269169526   161.41026637    90.69404629
 Q     51  50  20     8.375282428049    93.58306558   147.70984166
 Q    188  51  50     2.985587881826    53.20158138   352.88270366
 Q    188  51  50     1.638949355109    65.31347593   327.02138089
 Q    157 155 138     7.472164478835   108.57976941   104.54069575
 Q    191 157 155     2.801451274878   109.19840723   221.21987961
 Q    191 157 155     1.542762045815    85.47817538   211.18459151
 Q     48  47  49     9.871571918701   116.67055531   258.60786255
 Q    194  48  47     2.932608992909    70.54695610   255.02039899
 Q    194  48  47     1.594664631726    95.28453342   254.33539904
 Q    180 179 108     3.966354641184   156.66561627    38.70898952
 Q    197 180 179     2.876483492645    63.25430331    24.31059420
 Q    198 197 180     1.564140830113    23.43312778    64.95811922
 Q     99  98  19     4.648342182900   159.49199485   318.24868408
 Q    200  99  98     2.932487219463    80.37681852   166.52669450
 Q    200  99  98     1.602371877942    62.66696196   149.05364990
 Q     68  16  15     5.705783900030   152.13509376   164.63217221
 Q    203  68  16     2.726318837215   152.73520016   348.73344842
 Q    204 203  68     1.515909046809    27.87844320    73.60111958
 Q    179 108 107     8.858241169761   153.69685753   236.58508292
 Q    206 179 108     2.816706374861   116.26851369   300.27311344
 Q    207 206 179     1.581397079268    27.86621442   322.41873771
 Q    143  59  29     5.089015286534   111.50166845   148.03628585
 Q    209 143  59     3.016052638963    66.19667405   318.80443098
 Q    209 143  59     1.623075644610    68.98151650   293.06110121
 Q     86  25  23     5.930519430178   148.16597708   151.58180786
 Q    212  86  25     2.803553773259    25.03726825   329.90738152
 Q    213 212  86     1.524717424527    26.85736375   174.86507546
 Q     35  27  26     5.118193372275    70.98273289   160.59055858
 Q    215  35  27     2.976243670849    89.93821357   281.46268114
 Q    215  35  27     1.590179558488   114.60693049   278.45880927
 Q     32  17   9     6.744919414349   131.37072908   256.08776688
 Q    218  32  17     3.000501894956   142.88134372   231.14402857
 Q    218  32  17     1.625274339257   128.95514445   258.28353567
 Q    218  32  17     9.783763922880   110.22953397    86.28813498
 Q    221 218  32     2.973542768549    65.69451617   282.71935797
 Q    222 221 218     1.601145672284    23.44154474   281.88920056
 Q    155 138 137     4.449051069530    52.38668932   172.50648742
 Q    224 155 138     2.768239166998    82.70210568    64.61476344
 Q    225 224 155     1.555211313779    27.60896929   291.90644196
 Q    163 161  44     5.685689461819   101.22817258   243.40278412
 Q    227 163 161     2.773845047943    45.04329385   151.73848907
 Q    228 227 163     1.541025026635    27.50538659   199.15711564
 Q    200  99  98     4.987659976007   103.88884022   326.59038345
 Q    230 200  99     2.883179630887    64.18944176    29.18959916
 Q    230 200  99     1.585343953005    47.98637074     5.99106172
 Q    144 143  59     4.540575818474   114.44892712   189.21025080
 Q    233 144 143     2.924255788519    59.46084169   320.72409847
 Q    234 233 144     1.584329981713    25.07460568   288.50995907
 Q    173  93  92     4.814093552932   142.39214485   323.79477067
 Q    236 173  93     2.957527053314    65.53914711    72.19753566
 Q    236 173  93     1.591638593574    47.84990912    54.46667859
 Q    127 126 125     4.756294649133    98.48757029   156.59680149
 Q    239 127 126     3.008762108111   163.40260182   198.64969196
 Q    240 239 127     1.625713721352    22.89709825   238.74319362
 Q    230 200  99     6.794662665570   141.26912975   305.95989362
 Q    242 230 200     2.927185171461   104.77000971   330.69011054
 Q    242 230 200     1.590179558488   101.49392606   305.72176376
 Q     50  20  13     4.054508599345   108.67058535    64.08535524
 Q    245  50  20     2.811185966437   156.64744244    66.86592687
 Q    245  50  20     1.542993500627   165.88654310   144.72140705
 Q    201 200  99     6.502140946799   109.37894789   218.15784797
 Q    248 201 200     2.885903232846   107.73119394   101.00851635
 Q    249 248 201     1.584442677234    25.50102152    72.74664437
 Q    206 179 108     8.169236025055    71.64350169   102.53181858
 Q    251 206 179     2.886954845441    73.98266012   315.04179182
 Q    252 251 206     1.586807434332    26.02983548   285.88644189
 Q    228 227 163     5.938462496645   112.31167254   260.74161839
 Q    254 228 227     2.934556680803    73.38108134   204.51700201
 Q    255 254 228     1.588381983169    23.64371157   221.21612145
 Q    201 200  99     5.563149613286    91.88413367   138.97528552
 Q    257 201 200     2.763526607836    74.02569050    72.03477099
 Q    257 201 200     1.541140888823    77.19523016    43.99769266
 Q    165 164 159     6.596416536352   100.11816035    62.83952685
 Q    260 165 164     2.773394419226    29.59995607   345.43627211
 Q    261 260 165     1.490010410777    26.04198068   158.89935094
 Q    238 236 173     4.555024033987   109.18317996   280.78867404
 Q    263 238 236     3.010660530641   121.19945311   153.03415531
 Q    264 263 238     1.621424667024    25.13857004   196.65567443
 Q    176  73  71     4.695959937120    55.36183711   243.96083377
 Q    266 176  73     3.008762108111    72.14969139   218.55610130
 Q    266 176  73     1.624944724718    51.52717999   229.28969310
 Q    174 173  93     4.899240283783   105.67116092   191.59051229
 Q    269 174 173     2.875924777369   163.76385185   282.11421953
 Q    270 269 174     1.595783930405    26.05946298    68.14424775
 Q    195 194  48     5.937169464076   111.06433336   295.77184552
 Q    272 195 194     2.722124094718    34.36748068   189.14975506
 Q    272 195 194     1.504440397305    20.70500123   135.02725488
 Q    131  87  86     4.468553040753    94.78467683   270.10104463
 Q    275 131  87     2.884541753321   120.98101112   343.29189124
 Q    275 131  87     1.556129519801   132.41535095   316.08531298
 Q     55  53  14     6.003621561800   139.59093541   261.28806708
 Q    278  55  53     3.059431010459   150.58043772   322.21998982
 Q    278  55  53     1.656719786910   173.58250237   288.77154259
 Q    126 125  50     4.781007118821    97.03994402   339.73643618
 Q    281 126 125     2.953842036303    56.08064139   182.34022690
 Q    281 126 125     1.606711793751    46.25775840   153.18830391
 Q    119  43  41     5.739978974059    27.97635241   310.55530157
 Q    284 119  43     2.887882420893   120.13791799   267.16966472
 Q    285 284 119     1.579476467711    26.32908503   216.41582791
 Q    242 230 200     6.478233660158   144.36897924   157.91738190
 Q    287 242 230     3.006981248465    64.39300853    67.99943656
 Q    288 287 242     1.625384195916    24.17583200   269.88942783
 Q    268 266 176     3.668892460662    87.46292581    76.21621214
 Q    290 268 266     2.909012272515   177.51822777   234.76102895
 Q    290 268 266     1.574834767879   158.42342577    29.38211029
 Q    239 127 126     4.684158058855   103.78990382   272.28998148
 Q    293 239 127     2.793856398183    71.56799187    14.43447008
 Q    294 293 239     1.542414798473    25.24183567   300.15007206
 Q    150 149  59     7.337322572190   129.33018257    62.57810790
 Q    296 150 149     2.865786971819   102.10418467   152.06957664
 Q    296 150 149     1.565281955843   109.08543602   123.35599544
 Q    158 119  43     7.892655607949    91.67220020   107.95048277
 Q    299 158 119     2.992517226766    94.39116234   279.37809810
 Q    299 158 119     1.583879119444    85.87188742   257.90357039
 Q    204 203  68     5.575748960351   174.26735824   179.92303730
 Q    302 204 205     2.958794603769    71.21825138   332.56561950
 Q    302 204 205     1.595112445448    91.75557081   344.95556686
 Q    142 141 140     3.950070087752   129.64844907   145.99732251
 Q    305 142 141     2.876917973954   147.83043082   218.49806958
 Q    305 142 141     1.546692067134   156.95358445   274.94848151
 Q    167 162 161     4.168549101872    79.56973516   102.71075105
 Q    308 167 162     2.781494566208    78.86573192   180.18373505
 Q    309 308 167     1.513787409595    26.39135545   327.23675978
 Q    171 170 167     7.821115094881   126.82426582   273.70678457
 Q    311 171 170     3.068172759262    40.05301827   306.25023775
 Q    312 311 171     1.647099867972    22.96381266   338.34287756
 Q    111 110  35     3.825517077179   125.90003669    25.34270529
 Q    314 111 110     3.037760475727    70.17614365   167.81232266
 Q    314 111 110     1.643409977621    67.30321659   192.95155281
 Q    227 163 161     9.662933085765   124.57370393   338.91195645
 Q    317 227 163     2.943183995926    25.75029416   256.59278250
 Q    318 317 227     1.586919953916    22.92462273   196.02027216
 Q    204 203  68     4.411002935431   111.27493144   244.73563472
 Q    320 204 203     2.888562453583    72.26596860   120.82370198
 Q    321 320 204     1.539170045491    24.80946442    55.40122188
 Q    123 122  38     3.717817054651   123.51790474   281.84011443
 Q    323 123 122     2.843080250957   113.38893941   140.53873242
 Q    324 323 123     1.556817818922    25.65095706   328.86387922
 Q    191 157 155     4.029372952651    25.86099950    30.58355962
 Q    326 191 157     2.648651906136    71.02809783   224.90512730
 Q    326 191 157     1.503846859429    76.96908999   194.64621839
 Q     49  47  21     4.082901894325   148.07209080   305.60407436
 Q    329  49  47     2.734950174742    99.75284361   166.33396979
 Q    330 329  49     1.522725324671    27.48217719     3.20691853
 Q    229 228 227     4.315738986163   111.25344859   111.28268390
 Q    332 229 228     3.012261394017   147.89497658    57.63774085
 Q    332 229 228     1.609043823017   142.23761728    19.44784465
 Q    181 179 108     3.940294239920   140.18482802   331.15347250
 Q    335 181 179     3.027633794282   125.89619701   129.21253522
 Q    336 335 181     1.613476459027    23.53008589   139.47167087
 Q    267 266 176     5.938372294206   106.66348837   298.85220407
 Q    338 267 266     3.147798225814    84.01712472   180.82243370
 Q    338 267 266     1.658335626352   103.10150923   189.79740163
 Q     47  21  20     3.675748073854    87.88807553   302.44526245
 Q    341  47  21     2.935043400826   152.45762037   215.56069308
 Q    342 341  47     1.605488902743    25.68110783   198.66923189
 Q    132 131  87     6.446404011818   105.81938126   188.50831721
 Q    344 132 131     2.801260060411    31.46974271   123.22031324
 Q    344 132 131     1.560712446879    17.65260744    65.45095057
 Q     94  92  24     8.457237025499   106.16865270   192.13885098
 Q    347  94  92     2.977023475317    73.64503525   228.90781378
 Q    347  94  92     1.571429715748    91.94637947   214.16474599
 Q    178 176  73     5.569597115009   102.29625096   156.07867098
 Q    350 178 176     2.924744222762    63.43065433   165.89193092
 Q    351 350 178     1.604932735164    24.45861953   196.34524732
 Q    338 267 266     6.384114689418   118.40407083   311.73462518
 Q    353 338 267     2.915878654555   100.32945987   247.20881908
 Q    353 338 267     1.600811089546   123.08929205   257.25851241
 Q    286 285 284     4.412500406388   118.23498399   218.36152834
 Q    356 286 285     2.816516196070   155.76290064   179.20863323
 Q    356 286 285     1.564026671748   149.62623064   240.58449911
 Q    296 150 149     6.382268510456   146.11117260   244.31572826
 Q    359 296 150     2.969997864260    66.99898023   312.20093629
 Q    359 296 150     1.614250918921    75.98257678   288.45860328
 Q    210 209 143     4.679390816076   137.65880025   151.28107340
 Q    362 210 209     2.800686338682    52.20823954   357.48073227
 Q    363 362 210     1.534871815153    27.06863206   307.26893752
 Q    289 288 287     4.729905616670    81.70470940   161.81115135
 Q    365 289 288     2.948275594090   155.07835565   294.09385304
 Q    366 365 289     1.580267590459    23.02874310   175.40025918
 Q     89  29  26     3.396726874527    86.80309526   205.58703974
 Q    368  89  29     2.972581856336   135.46276796   168.71815068
 Q    369 368  89     1.587707367728    23.01746465   190.62825547
 Q    353 338 267     4.470350777053    48.08924432    92.82533003
 Q    371 353 338     2.907477384175    66.19252622   278.58550810
 Q    372 371 353     1.590179558488    24.44819010    40.50752974
 Q    260 165 164     5.538219577902    87.30731362   104.69732613
 Q    374 260 165     3.023857069566    72.89776058    85.75682407
 Q    375 374 260     1.604598942086    23.32255076    90.29702812
 Q    218  32  17     6.075814833948    99.67491307   128.50863594
 Q    377 218  32     2.977683150360    67.51424734   233.79984213
 Q    378 377 218     1.621314542076    23.94073909    30.54678882
 Q    377 218  32     5.145540699877   149.88850757     7.83742703
 Q    380 377 218     2.904589598316   145.92167028   323.40496013
 Q    381 380 377     1.593880654966    25.71696504   245.77667432
 Q    345 344 132     4.386811077612   138.59116952   106.58553694
 Q    383 345 344     2.864478265171   119.60203730   231.55719038
 Q    384 383 345     1.564483255226    25.83511806    38.11373054
 Q    269 174 173     4.440293481889    58.23637380   140.58600000
 Q    386 269 174     2.914714961168    77.05294701    59.61761783
 Q    387 386 269     1.561055624025    25.60622117   354.20464715
 Q    181 179 108     3.734301579022   105.02030503   261.34332974
 Q    389 181 179     3.073580157387   135.89454984   141.64404107
 Q    389 181 179     1.663925054474   156.06849795   122.24113776
 Q    190 188  51     4.038093160060   113.11627836   197.84273277
 Q    392 190 188     2.924805271307   118.96003439   344.59248496
 Q    393 392 190     1.588044711271    25.33080577   201.74424211
 Q    154 153 152     4.213072262936   105.54578714   252.63913905
 Q    395 154 153     2.777383158070   138.51306871   349.80781640
 Q    396 395 154     1.539981874679    25.98903696   180.51498723
 Q    349 347  94     4.861152898869   108.41373968   249.78687637
 Q    398 349 347     2.863480753883   139.85615359   326.61043925
 Q    399 398 349     1.573473631265    24.53259740   150.15514120
 Q     51  50  20     4.194553547729   148.41338384   126.64908315
 Q    401  51  50     2.776933103503   104.89258024   139.81402992
 Q    402 401  51     1.545652739835    27.40963264   344.12202073
 Q    314 111 110     3.895495221572    82.88750478   354.63936826
 Q    404 314 111     2.962774803352    88.92916816    98.06637438
 Q    405 404 314     1.572565552337    23.49840565    59.35277022
 Q    306 305 142     4.158685744669   142.94939731   333.51237201
 Q    407 306 305     2.942698622351    84.41526942   205.78815757
 Q    408 407 306     1.590628634904    25.39373136    18.49680481
 Q    279 278  55     4.724353129175   132.33621700    10.37843177
 Q    410 279 278     3.052595067951    61.10660696   146.28192483
 Q    410 279 278     1.641344367069    43.01074860   128.90409627
 Q    181 179 108     4.082901894325    97.32963315   182.39946645
 Q    413 181 179     3.078862074553   151.05394797   135.58118937
 Q    413 181 179     1.654886594928   150.15850268   180.43352724
 Q    371 353 338     5.039124021962    64.69114126   156.29441418
 Q    416 371 353     2.949789253635   106.48280672   345.10931754
 Q    416 371 353     1.593656590770   119.92932471   325.24138222
 Q    348 347  94     3.864293573695   120.14104569   339.73990924
 Q    419 348 347     2.777576016276    85.95535017   127.60239673
 Q    420 419 348     1.551533055707    26.66887103    45.54694048
 Q    212  86  25     4.847027812538   103.35491893   161.62171745
 Q    422 212  86     2.879461476525    60.82026803   295.19024180
 Q    423 422 212     1.549690652735    24.49501927    59.19700749
 Q    318 317 227     4.560665223869   100.47078234    10.41387371
 Q    425 318 317     2.879151413587    75.78710921   111.00156168
 Q    425 318 317     1.569610667573    65.58741303   135.27934796
 Q    218  32  17     3.998233591384    61.40827646   202.19524598
 Q    428 218  32     2.863979552956   155.55383292   169.55815352
 Q    428 218  32     1.564140830113   151.85016566   227.82931853
 Q    137  39  38     4.551573198294   112.61413403   338.35163751
 Q    431 137  39     2.775325169989    74.70521483   175.01917889
 Q    431 137  39     1.522725324671    54.18900069   194.15608272
 Q    424 423 422     4.077256570535   142.55723142   181.79150307
 Q    434 424 423     2.963738895239   149.26667410   322.57169852
 Q    434 424 423     1.604153776606   170.96203274   286.28358832
 Q    366 365 289     3.710461744781   117.73424024    36.53795716
 Q    437 366 365     2.675948291677    94.56308978   185.33772586
 Q    437 366 365     1.512489388426    95.45881652   214.84061272
 Q    347  94  92     4.329122947919    92.85968313    39.74500726
 Q    440 347  94     2.865973881127    62.38056538   291.36618076
 Q    441 440 347     1.563912505050    26.17634497    39.23400732
 Q    407 306 305     4.490476015457   130.74518296    10.33424230
 Q    443 407 306     2.951060127661    72.58857198   139.98767179
 Q    444 443 407     1.577779868917    23.65450035   287.07290017
 Q    243 242 230     4.279551757752    86.97531573    44.09925234
 Q    446 243 242     3.020134743441    73.93114191    46.31241026
 Q    446 243 242     1.590740884200    84.34340408    65.92998116
 Q    260 165 164     3.828409788662   112.71192082   238.71640222
 Q    449 260 165     2.953600235219    78.42591178   221.47638328
 Q    450 449 260     1.594776596945    25.33145937    80.11348339
 Q    198 197 180     4.169791086232   103.70910367   168.24398550
 Q    452 198 197     2.872570203639   126.77148584    21.92138484
 Q    453 452 198     1.568586525947    24.71428813   215.06063016
 Q    169 168 167     3.655582281551   133.30892965   232.69167191
 Q    455 169 168     2.809216302961   152.91367160   150.42654530
 Q    455 169 168     1.559453484556   179.49698752    90.13991405
 Q    295 294 293     4.105231589031   103.71179635   193.33464673
 Q    458 295 294     2.778861395592   116.91376302   223.91346998
 Q    458 295 294     1.523428716189   134.78477787   197.57729361
 Q    242 230 200     4.637574283309   112.82675121   112.63412928
 Q    461 242 230     2.667728464806   107.03098901   318.55466197
 Q    461 242 230     1.518968402185    78.50520988   315.85885728
 Q     80  22  20     3.890495908532   120.94188404   323.33285695
 Q    464  80  22     2.919795051575   159.49350672   311.33527587
 Q    465 464  80     1.571316086932    23.12720561   212.55357230
 Q    265 264 263     3.943057467601    95.15302407   113.94331427
 Q    467 265 264     2.761975517007   104.57219050   288.78394612
 Q    467 265 264     1.524600314237   127.08507452   271.49935122
 Q    449 260 165     4.612093337344   114.54797130    61.22586928
 Q    470 449 260     2.838240319978    76.53095906   135.74468692
 Q    470 449 260     1.562541854038    52.37862829   124.16329203
 Q    130 129 128     3.843584033737   125.82800909   170.24410681
 Q    473 130 129     3.015105274650   153.97728888   313.48364854
 Q    474 473 130     1.619661769338    21.71063525   233.21723336
 Q     32  17   9     3.333211213866   108.81947186   287.44251347
 Q    476  32  17     3.025982057228   138.00110421   144.64520604
 Q    476  32  17     1.627360347644   160.02607907   142.03849944
 Q    214 213 212     3.821781310972    98.05681761   229.44213738
 Q    479 214 213     3.010008082948   157.45242886    14.23369899
 Q    480 479 214     1.632837109264    23.03086596   183.10988217
 Q    371 353 338     3.854207520324   149.92892125   177.01295590
 Q    482 371 353     2.874061608682    93.39324942   245.62159114
 Q    483 482 371     1.554062793341    24.28086419   290.94361955
 Q    199 198 197     6.399729907847   110.80868060   145.07393419
 Q    485 199 198     2.867219631808    28.79265552   289.30412909
 Q    485 199 198     1.569724419841    51.19236611   308.69844764
 Q    273 272 195     4.496237903612   153.15513087   159.70154407
 Q    488 273 272     2.706731732051    83.79085788   140.05349520
 Q    488 273 272     1.523077061035    62.81887974   160.63459125
 Q    274 272 195     3.989068189643    92.08699489   228.34246801
 Q    491 274 272     2.883798857206   145.68875018   291.34896113
 Q    492 491 274     1.593432495066    26.11566945   157.66417243
 Q     66  65  28     4.324913945573   149.85545013   348.22088617
 Q    494  66  65     2.805654696073    75.30611505   140.60919106
 Q    494  66  65     1.528810633032    51.64661120   148.78981666
 Q     41   5   4     3.821781310972   122.20250228   134.02725011
 Q    497  41   5     2.843205853672   172.94762660   316.72007182
 Q    498 497  41     1.548768629358    25.92569507   198.41211439
 Q    405 404 314     4.615769715720   140.45165237   293.64967663
 Q    500 405 404     2.823481042295    68.61368131   217.79567940
 Q    501 500 405     1.522138916776    24.90177975    60.93496400
 Q    370 369 368     3.754472576370   122.15116359   198.11858451
 Q    503 370 369     2.866472246367   139.71623309    19.83481124
 Q    503 370 369     1.595000503805   159.88163819    55.64184478
 Q    148 146 122     3.636630529358    91.49344083   148.43731552
 Q    506 148 146     2.873005276750   138.30942287   313.00803691
 Q    507 506 148     1.576761033380    26.59712042   186.28445189
 Q    296 150 149     4.128305590699    67.73027154   319.01567576
 Q    509 296 150     3.001810780900    88.05136296   196.70117142
 Q    510 509 296     1.629662829328    23.31730096   122.15702209
 Q    346 344 132     3.384087455055    94.79770166   322.77098163
 Q    512 346 344     2.919061127378   149.87931972   164.24891473
 Q    513 512 346     1.566194257803    24.06116949   213.29005519
 Q    235 234 233     5.122064253400    92.54485873   268.41612865
 Q    515 235 234     2.762557278125    69.67839323   297.53466075
 Q    515 235 234     1.527759141127    96.37205702   293.51874107
 Q    123 122  38     5.611054824407   152.37700107   104.39217433
 Q    518 123 122     2.746091343610    58.86810375   258.51569549
 Q    518 123 122     1.508943655514    73.24229898   285.61761955
 Q    403 402 401     3.808114664102    97.94760647   240.32678821
 Q    521 403 402     2.936624683778   127.99812426   347.77063272
 Q    522 521 403     1.575401561048    25.82795225   172.20181454
 Q    419 348 347     3.764920683582   134.32376351   322.56521939
 Q    524 419 348     2.841698254686    93.13029994    51.85556031
 Q    525 524 419     1.543224920726    25.74846047    23.95141451
 Q    445 444 443     4.207813765893   102.01163316   243.33704054
 Q    527 445 444     3.138368046253   172.01388538   175.84441089
 Q    528 527 445     1.642757960147    17.95486885   151.05738796
 Q    212  86  25     5.314499891233   145.71458713   246.60327566
 Q    530 212  86     3.148138546722   110.99622383   358.72882062
 Q    530 212  86     1.660057454851   106.49601786   339.29440895
 Q    511 510 509     3.789124737265    94.27171220   254.92101685
 Q    533 511 510     2.774553030912   170.41773212   193.93169907
 Q    533 511 510     1.498613589697   152.39431879   126.51782011
 Q    205 204 203     4.349737445840    97.22433314   149.67832613
 Q    536 205 204     2.704223848504   158.92232519   262.26824772
 Q    537 536 205     1.529044199703    29.37622963   137.89985079
 Q    436 434 435     3.691985180807    93.41875872   224.58300968
 Q    539 436 434     3.019602607988   165.04435971   268.77807787
 Q    540 539 436     1.622305397489    22.08823251   186.57666673
 Q    487 485 199     3.875505347671    80.77836572    58.63536702
 Q    542 487 485     2.881197212341   122.36448739   350.27798086
 Q    542 487 485     1.578911137342   147.21081952   357.69747120
 Q    222 221 218     3.800464305544   106.91241261   314.18965287
 Q    545 222 221     3.054700064226   140.58606215   149.79429597
 Q    545 222 221     1.618007308316   158.16401166   172.17616311
 Q    175 173  93     4.122246006989    80.64463298   250.08174916
 Q    548 175 173     2.958251434364   147.97295466   279.28454931
 Q    548 175 173     1.590067269567   153.42721497   326.10135035
 Q    453 452 198     6.570705759065   116.45431544   242.45662181
 Q    551 453 452     2.952995645887    32.70237410    25.40955213
 Q    551 453 452     1.607489512744    54.34704652    38.74808245
 Q    397 396 395     4.204077939056    85.28577403   132.12292347
 Q    554 397 396     3.022203268405   160.89721459   210.11135937
 Q    555 554 397     1.610818341144    22.73714664   262.09883299
 Q    531 530 212     4.203058500901   156.86454866   109.95662418
 Q    557 531 530     2.804699926250    79.31232206   282.12612572
 Q    557 531 530     1.555670484535    74.17858858   309.98893235
 Q    311 171 170     3.870664738618    86.47444125   206.38278775
 Q    560 311 171     2.911037085935   135.53387887   230.82993317
 Q    560 311 171     1.602371877942   159.94575632   240.14005078
 Q    178 176  73     4.347561293872   100.63138737    26.38493762
 Q    563 178 176     2.775839810051   148.55421191   349.67207387
 Q    563 178 176     1.547269169526   172.31724479   298.27344529
 Q    554 397 396     4.695693770428    77.54979868   314.96361419
 Q    566 554 397     2.738799324705    72.50398898   141.70881561
 Q    566 554 397     1.520378336031    60.29060198   114.63417261
 Q    313 312 311     4.081152241615   100.88302675   181.50349136
 Q    569 313 312     2.947972768917   147.50522475    76.01730351
 Q    569 313 312     1.623515621751   171.92047008    56.21116029
 Q    308 167 162     4.328132962667   129.59636194    16.27101929
 Q    572 308 167     3.044805656561    83.05842506   319.58212162
 Q    572 308 167     1.612480178315    66.34281368   304.36028177
 Q    146 122  38     4.010762866821   160.31873565   127.48449124
 Q    575 146 122     2.894243743187   102.47003302   126.22279481
 Q    575 146 122     1.550727273749    82.20236044   113.55349371
 Q    423 422 212     4.299656460704   120.51517346   214.98622258
 Q    578 423 422     2.907047470216    76.14952317   110.09768360
 Q    578 423 422     1.575854848803    63.17908742   132.21654408
 Q    284 119  43     4.390757424387    97.20211465   158.37538554
 Q    581 284 119     2.923156513076   141.97377654   320.07022062
 Q    581 284 119     1.579815568828   152.77807680     1.13608804
 Q    442 441 440     4.202038815424   108.55197582   110.86498145
 Q    584 442 441     3.011550004243   142.77237014   284.90104769
 Q    585 584 442     1.632290260021    23.55968538   226.69556548
 Q    158 119  43     3.421239438513    43.02106432   147.40810485
 Q    587 158 119     2.858550439551   104.20208411   299.63664663
 Q    587 158 119     1.578684948509    82.77939266   315.34509178
 Q    280 278 279     4.667317512229    89.06324380   116.58495535
 Q    590 280 278     2.863543108519   169.64982181    54.86752966
 Q    590 280 278     1.534871815153   153.05015273   353.37877414
 Q    482 371 353     3.936667394924   114.41929217   358.35791603
 Q    593 482 371     2.900775781150    81.95189422    73.42541642
 Q    593 482 371     1.580267590459    62.28068012    57.97959707
 Q     59  29  26     3.431713522331   109.71616729   302.48215437
 Q    596  59  29     2.883860772525   150.36846876   112.57048356
 Q    597 596  59     1.553832987381    25.34904450   130.13843687
 Q    397 396 395     3.903919903730    96.07611376   238.26018539
 Q    599 397 396     2.972882174767   118.15037900    31.98121071
 Q    600 599 397     1.602371877942    25.25083374   182.20727686
 Q    334 332 229     3.769991796765    99.66547979   268.50296641
 Q    602 334 332     3.180864359150   135.29263141    41.95900817
 Q    602 334 332     1.687685199708   154.37074659    27.69250426
 Q    585 584 442     4.597630284511   135.04084867   286.75847996
 Q    605 585 584     2.944215149091    85.17554328   258.36199103
 Q    606 605 585     1.608932850650    24.70443915   302.19801974
 Q    285 284 119     4.242971751602   107.99800799    69.86646033
 Q    608 285 284     2.856738442237    75.93982626   232.85037583
 Q    609 608 285     1.561741752089    25.32251729   303.65689625
 Q    415 413 181     4.338722313016    99.92644155     0.14651657
 Q    611 415 413     2.890539820831   123.41294837   330.15888657
 Q    611 415 413     1.604153776606   140.10463157   303.38203006
 Q    581 284 119     3.891643107539    96.83070873    96.18270538
 Q    614 581 284     2.820697167512   139.34461531   132.43037292
 Q    615 614 581     1.556588419699    26.05070579   210.06295610

---------------------
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 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

-------------------------
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 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

-------------------------------------
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 final008.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    271244
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    321503
          la=0 lb=0:  71710 shell pairs
          la=1 lb=0:  78146 shell pairs
          la=1 lb=1:  21339 shell pairs
          la=2 lb=0:  40424 shell pairs
          la=2 lb=1:  22964 shell pairs
          la=2 lb=2:   5989 shell pairs
          la=3 lb=0:  15828 shell pairs
          la=3 lb=1:   9186 shell pairs
          la=3 lb=2:   4688 shell pairs
          la=3 lb=3:    970 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=   5799.543231153857 Eh

SHARK setup successfully completed in   9.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 381.9 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final008.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5799.5432311539 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.128e-06
Time for diagonalization                   ...    1.164 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.354 sec
Total time needed                          ...    2.565 sec

Time for model grid setup =    2.099 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.970917002
     EX              =   -312.387525929
     EC              =    -12.297526906
     EX+EC           =   -324.685052835
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.3 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                  ...   463430
Total number of batches                      ...     7431
Average number of points per batch           ...       62
Average number of grid points per atom       ...      752
Time for grid setup =    7.190 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                  ...    58896
Total number of batches                      ...     1168
Average number of points per batch           ...       50
Average number of grid points per atom       ...       96
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   128239
Total number of batches                      ...     2190
Average number of points per batch           ...       58
Average number of grid points per atom       ...      208
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                  ...   273956
Total number of batches                      ...     4470
Average number of points per batch           ...       61
Average number of grid points per atom       ...      445
UseSFitting                                  ... on

Time for X-Grid setup             =   13.865 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.224 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2839.4610215895   0.000000000000 1.86495126  0.00185776  0.4070074 0.7000
  1  -2841.1113182171  -1.650296627680 1.30692834  0.00135340  0.1591902 0.7000
                               ***Turning on DIIS***
  2  -2841.6370048558  -0.525686638616 0.41244597  0.00082906  0.0363386 0.0000
  3  -2842.5855778159  -0.948572960129 1.28979841  0.00127230  0.0923619 0.0000
  4  -2842.7640974549  -0.178519638977 0.29292997  0.00029966  0.0177661 0.0000
  5  -2842.7699924338  -0.005894978897 0.10221428  0.00010023  0.0049599 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  -2842.77037024  -0.0003778102  0.000194  0.000194  0.013847  0.000017
               *** Restarting incremental Fock matrix formation ***
  7  -2842.77042388  -0.0000536404  0.000087  0.000310  0.019228  0.000048
  8  -2842.77042576  -0.0000018722  0.000105  0.000088  0.009040  0.000013
  9  -2842.77043310  -0.0000073401  0.000014  0.000059  0.021196  0.000019
 10  -2842.77043324  -0.0000001393  0.000011  0.000010  0.004699  0.000004
 11  -2842.77043333  -0.0000000979  0.000003  0.000009  0.019545  0.000014
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.508764839 Eh
New exchange energy                            =    -63.508770715 Eh
Exchange energy change after final integration =     -0.000005877 Eh
Total energy after final integration           =  -2842.770439211 Eh
Final COS-X integration done in                =    94.533 sec

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

Total Energy       :        -2842.77043921 Eh          -77355.71634 eV

Components:
Nuclear Repulsion  :         5799.54323115 Eh          157813.59441 eV
Electronic Energy  :        -8642.31367036 Eh         -235169.31075 eV
One Electron Energy:       -15583.85949454 Eh         -424058.37556 eV
Two Electron Energy:         6941.54582418 Eh          188889.06481 eV
Max COSX asymmetry :            0.00002239 Eh               0.00061 eV

Virial components:
Potential Energy   :        -5506.93731527 Eh         -149851.38265 eV
Kinetic Energy     :         2664.16687605 Eh           72495.66631 eV
Virial Ratio       :            2.06703918


DFT components:
N(Alpha)           :      179.999974676830 electrons
N(Beta)            :      179.999974676830 electrons
N(Total)           :      359.999949353660 electrons
E(X)               :     -252.945378883177 Eh       
E(C)               :      -14.596088828183 Eh       
E(XC)              :     -267.541467711360 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -5.5161e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.3291e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5242e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7067e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0602e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final008.orca.gbw) ****
             **** DENSITY final008.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final008.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final008.orca.gbw) ****
             **** DENSITY final008.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.173824      -521.7463 
   1   2.0000     -19.168119      -521.5910 
   2   2.0000     -19.166395      -521.5441 
   3   2.0000     -19.165988      -521.5331 
   4   2.0000     -19.164859      -521.5023 
   5   2.0000     -19.161723      -521.4170 
   6   2.0000     -19.161683      -521.4159 
   7   2.0000     -19.157051      -521.2899 
   8   2.0000     -19.154490      -521.2202 
   9   2.0000     -19.152734      -521.1724 
  10   2.0000     -19.149061      -521.0724 
  11   2.0000     -19.147739      -521.0365 
  12   2.0000     -19.147320      -521.0251 
  13   2.0000     -19.146743      -521.0094 
  14   2.0000     -19.146348      -520.9986 
  15   2.0000     -19.145238      -520.9684 
  16   2.0000     -19.144828      -520.9573 
  17   2.0000     -19.143860      -520.9309 
  18   2.0000     -19.142018      -520.8808 
  19   2.0000     -19.141066      -520.8549 
  20   2.0000     -19.140954      -520.8518 
  21   2.0000     -19.140829      -520.8484 
  22   2.0000     -19.135416      -520.7011 
  23   2.0000     -19.134464      -520.6752 
  24   2.0000     -19.131843      -520.6039 
  25   2.0000     -19.131179      -520.5858 
  26   2.0000     -19.127787      -520.4935 
  27   2.0000     -19.127488      -520.4854 
  28   2.0000     -19.126679      -520.4634 
  29   2.0000     -19.120700      -520.3007 
  30   2.0000     -19.119341      -520.2637 
  31   2.0000     -19.116245      -520.1795 
  32   2.0000     -19.102541      -519.8066 
  33   2.0000     -10.210405      -277.8392 
  34   2.0000     -10.203529      -277.6521 
  35   2.0000     -10.161488      -276.5082 
  36   2.0000     -10.155538      -276.3463 
  37   2.0000      -1.066555       -29.0224 
  38   2.0000      -1.060724       -28.8638 
  39   2.0000      -1.053380       -28.6639 
  40   2.0000      -1.052101       -28.6291 
  41   2.0000      -1.052060       -28.6280 
  42   2.0000      -1.044226       -28.4148 
  43   2.0000      -1.044054       -28.4102 
  44   2.0000      -1.042352       -28.3639 
  45   2.0000      -1.040862       -28.3233 
  46   2.0000      -1.039984       -28.2994 
  47   2.0000      -1.038469       -28.2582 
  48   2.0000      -1.036079       -28.1931 
  49   2.0000      -1.034988       -28.1634 
  50   2.0000      -1.030250       -28.0345 
  51   2.0000      -1.029349       -28.0100 
  52   2.0000      -1.027040       -27.9472 
  53   2.0000      -1.025405       -27.9027 
  54   2.0000      -1.024143       -27.8683 
  55   2.0000      -1.022855       -27.8333 
  56   2.0000      -1.022318       -27.8187 
  57   2.0000      -1.021255       -27.7898 
  58   2.0000      -1.019821       -27.7507 
  59   2.0000      -1.018802       -27.7230 
  60   2.0000      -1.017728       -27.6938 
  61   2.0000      -1.017213       -27.6798 
  62   2.0000      -1.015726       -27.6393 
  63   2.0000      -1.011014       -27.5111 
  64   2.0000      -1.010342       -27.4928 
  65   2.0000      -1.008795       -27.4507 
  66   2.0000      -0.998759       -27.1776 
  67   2.0000      -0.996863       -27.1260 
  68   2.0000      -0.992047       -26.9950 
  69   2.0000      -0.979126       -26.6434 
  70   2.0000      -0.801461       -21.8089 
  71   2.0000      -0.727313       -19.7912 
  72   2.0000      -0.644200       -17.5296 
  73   2.0000      -0.598723       -16.2921 
  74   2.0000      -0.580279       -15.7902 
  75   2.0000      -0.576382       -15.6841 
  76   2.0000      -0.576009       -15.6740 
  77   2.0000      -0.569234       -15.4897 
  78   2.0000      -0.567496       -15.4423 
  79   2.0000      -0.561506       -15.2794 
  80   2.0000      -0.560701       -15.2575 
  81   2.0000      -0.559969       -15.2375 
  82   2.0000      -0.555991       -15.1293 
  83   2.0000      -0.552826       -15.0432 
  84   2.0000      -0.552343       -15.0300 
  85   2.0000      -0.549360       -14.9488 
  86   2.0000      -0.547661       -14.9026 
  87   2.0000      -0.545626       -14.8472 
  88   2.0000      -0.543135       -14.7795 
  89   2.0000      -0.541793       -14.7429 
  90   2.0000      -0.539689       -14.6857 
  91   2.0000      -0.538114       -14.6428 
  92   2.0000      -0.537917       -14.6375 
  93   2.0000      -0.533245       -14.5103 
  94   2.0000      -0.532029       -14.4772 
  95   2.0000      -0.528788       -14.3890 
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 1428   0.0000       2.701623        73.5149 
 1429   0.0000       2.708417        73.6998 
 1430   0.0000       2.716693        73.9250 
 1431   0.0000       2.718390        73.9711 
 1432   0.0000       2.723018        74.0971 
 1433   0.0000       2.727556        74.2206 
 1434   0.0000       2.733901        74.3932 
 1435   0.0000       2.739404        74.5430 
 1436   0.0000       2.745626        74.7123 
 1437   0.0000       2.746529        74.7369 
 1438   0.0000       2.749767        74.8250 
 1439   0.0000       2.755073        74.9693 
 1440   0.0000       2.762883        75.1819 
 1441   0.0000       2.770657        75.3934 
 1442   0.0000       2.773866        75.4807 
 1443   0.0000       2.775057        75.5132 
 1444   0.0000       2.786554        75.8260 
 1445   0.0000       2.789843        75.9155 
 1446   0.0000       2.791743        75.9672 
 1447   0.0000       2.799467        76.1774 
 1448   0.0000       2.813161        76.5500 
 1449   0.0000       2.814906        76.5975 
 1450   0.0000       2.827887        76.9507 
 1451   0.0000       2.840426        77.2919 
 1452   0.0000       2.841673        77.3259 
 1453   0.0000       2.856032        77.7166 
 1454   0.0000       2.860326        77.8334 
 1455   0.0000       2.872158        78.1554 
 1456   0.0000       2.879002        78.3416 
 1457   0.0000       2.890365        78.6508 
 1458   0.0000       2.905104        79.0519 
 1459   0.0000       2.911847        79.2354 
 1460   0.0000       2.912919        79.2646 
 1461   0.0000       2.915959        79.3473 
 1462   0.0000       2.925463        79.6059 
 1463   0.0000       2.928493        79.6884 
 1464   0.0000       2.949750        80.2668 
 1465   0.0000       2.958209        80.4970 
 1466   0.0000       2.977913        81.0331 
 1467   0.0000       2.981375        81.1273 
 1468   0.0000       2.999683        81.6255 
 1469   0.0000       3.013656        82.0058 
 1470   0.0000       3.042771        82.7980 
 1471   0.0000       3.054435        83.1154 
 1472   0.0000       3.077087        83.7318 
 1473   0.0000       3.099199        84.3335 
 1474   0.0000       3.121929        84.9520 
 1475   0.0000       3.132820        85.2484 
 1476   0.0000       3.140573        85.4593 
 1477   0.0000       3.145255        85.5867 
 1478   0.0000       3.182171        86.5913 
 1479   0.0000       3.190510        86.8182 
 1480   0.0000       3.194635        86.9304 
 1481   0.0000       3.204154        87.1895 
 1482   0.0000       3.206417        87.2510 
 1483   0.0000       3.211619        87.3926 
 1484   0.0000       3.215568        87.5001 
 1485   0.0000       3.221944        87.6735 
 1486   0.0000       3.226818        87.8062 
 1487   0.0000       3.230507        87.9066 
 1488   0.0000       3.234474        88.0145 
 1489   0.0000       3.236098        88.0587 
 1490   0.0000       3.241195        88.1974 
 1491   0.0000       3.246203        88.3337 
 1492   0.0000       3.253350        88.5282 
 1493   0.0000       3.262104        88.7664 
 1494   0.0000       3.268102        88.9296 
 1495   0.0000       3.271452        89.0207 
 1496   0.0000       3.276140        89.1483 
 1497   0.0000       3.279891        89.2504 
 1498   0.0000       3.288847        89.4941 
 1499   0.0000       3.293836        89.6298 
 1500   0.0000       3.296671        89.7070 
 1501   0.0000       3.303610        89.8958 
 1502   0.0000       3.306157        89.9651 
 1503   0.0000       3.309368        90.0525 
 1504   0.0000       3.319916        90.3395 
 1505   0.0000       3.322891        90.4204 
 1506   0.0000       3.328076        90.5616 
 1507   0.0000       3.330799        90.6357 
 1508   0.0000       3.336828        90.7997 
 1509   0.0000       3.337535        90.8189 
 1510   0.0000       3.338918        90.8566 
 1511   0.0000       3.344414        91.0061 
 1512   0.0000       3.346156        91.0535 
 1513   0.0000       3.351749        91.2057 
 1514   0.0000       3.353504        91.2535 
 1515   0.0000       3.359529        91.4174 
 1516   0.0000       3.364320        91.5478 
 1517   0.0000       3.367574        91.6364 
 1518   0.0000       3.369180        91.6800 
 1519   0.0000       3.370338        91.7116 
 1520   0.0000       3.373720        91.8036 
 1521   0.0000       3.379100        91.9500 
 1522   0.0000       3.382568        92.0444 
 1523   0.0000       3.384069        92.0852 
 1524   0.0000       3.386029        92.1385 
 1525   0.0000       3.392015        92.3014 
 1526   0.0000       3.396145        92.4138 
 1527   0.0000       3.400173        92.5234 
 1528   0.0000       3.408618        92.7532 
 1529   0.0000       3.411553        92.8331 
 1530   0.0000       3.414789        92.9211 
 1531   0.0000       3.418697        93.0275 
 1532   0.0000       3.419886        93.0598 
 1533   0.0000       3.427394        93.2641 
 1534   0.0000       3.429937        93.3333 
 1535   0.0000       3.433611        93.4333 
 1536   0.0000       3.435049        93.4724 
 1537   0.0000       3.435623        93.4881 
 1538   0.0000       3.437512        93.5394 
 1539   0.0000       3.440646        93.6247 
 1540   0.0000       3.443845        93.7118 
 1541   0.0000       3.445974        93.7697 
 1542   0.0000       3.447391        93.8083 
 1543   0.0000       3.449142        93.8559 
 1544   0.0000       3.453210        93.9666 
 1545   0.0000       3.454447        94.0003 
 1546   0.0000       3.455554        94.0304 
 1547   0.0000       3.462076        94.2079 
 1548   0.0000       3.463719        94.2526 
 1549   0.0000       3.466403        94.3256 
 1550   0.0000       3.467330        94.3508 
 1551   0.0000       3.472606        94.4944 
 1552   0.0000       3.475168        94.5641 
 1553   0.0000       3.478641        94.6586 
 1554   0.0000       3.478811        94.6633 
 1555   0.0000       3.479537        94.6830 
 1556   0.0000       3.484093        94.8070 
 1557   0.0000       3.485507        94.8455 
 1558   0.0000       3.486834        94.8816 
 1559   0.0000       3.487930        94.9114 
 1560   0.0000       3.488979        94.9399 
 1561   0.0000       3.493748        95.0697 
 1562   0.0000       3.494218        95.0825 
 1563   0.0000       3.495655        95.1216 
 1564   0.0000       3.497973        95.1847 
 1565   0.0000       3.502080        95.2964 
 1566   0.0000       3.503660        95.3394 
 1567   0.0000       3.508982        95.4843 
 1568   0.0000       3.510699        95.5310 
 1569   0.0000       3.514511        95.6347 
 1570   0.0000       3.515443        95.6601 
 1571   0.0000       3.520771        95.8051 
 1572   0.0000       3.521886        95.8354 
 1573   0.0000       3.523493        95.8791 
 1574   0.0000       3.529141        96.0328 
 1575   0.0000       3.532620        96.1275 
 1576   0.0000       3.535993        96.2193 
 1577   0.0000       3.540100        96.3310 
 1578   0.0000       3.544456        96.4496 
 1579   0.0000       3.548084        96.5483 
 1580   0.0000       3.553022        96.6826 
 1581   0.0000       3.555174        96.7412 
 1582   0.0000       3.556095        96.7663 
 1583   0.0000       3.557102        96.7937 
 1584   0.0000       3.560006        96.8727 
 1585   0.0000       3.562278        96.9345 
 1586   0.0000       3.566255        97.0427 
 1587   0.0000       3.569232        97.1237 
 1588   0.0000       3.570437        97.1565 
 1589   0.0000       3.573265        97.2335 
 1590   0.0000       3.578333        97.3714 
 1591   0.0000       3.580535        97.4313 
 1592   0.0000       3.582998        97.4983 
 1593   0.0000       3.585755        97.5733 
 1594   0.0000       3.588410        97.6456 
 1595   0.0000       3.589513        97.6756 
 1596   0.0000       3.591325        97.7249 
 1597   0.0000       3.593491        97.7839 
 1598   0.0000       3.595363        97.8348 
 1599   0.0000       3.597983        97.9061 
 1600   0.0000       3.603901        98.0671 
 1601   0.0000       3.605078        98.0992 
 1602   0.0000       3.608776        98.1998 
 1603   0.0000       3.609904        98.2305 
 1604   0.0000       3.614291        98.3499 
 1605   0.0000       3.615687        98.3878 
 1606   0.0000       3.616097        98.3990 
 1607   0.0000       3.617485        98.4368 
 1608   0.0000       3.622625        98.5766 
 1609   0.0000       3.624119        98.6173 
 1610   0.0000       3.628620        98.7398 
 1611   0.0000       3.630750        98.7977 
 1612   0.0000       3.634296        98.8942 
 1613   0.0000       3.638638        99.0124 
 1614   0.0000       3.638919        99.0200 
 1615   0.0000       3.643736        99.1511 
 1616   0.0000       3.646070        99.2146 
 1617   0.0000       3.652161        99.3804 
 1618   0.0000       3.653604        99.4196 
 1619   0.0000       3.659001        99.5665 
 1620   0.0000       3.662011        99.6484 
 1621   0.0000       3.663876        99.6991 
 1622   0.0000       3.667394        99.7949 
 1623   0.0000       3.667777        99.8053 
 1624   0.0000       3.670035        99.8667 
 1625   0.0000       3.672256        99.9272 
 1626   0.0000       3.676393       100.0397 
 1627   0.0000       3.678075       100.0855 
 1628   0.0000       3.683106       100.2224 
 1629   0.0000       3.684685       100.2654 
 1630   0.0000       3.686804       100.3230 
 1631   0.0000       3.689687       100.4015 
 1632   0.0000       3.692893       100.4887 
 1633   0.0000       3.693785       100.5130 
 1634   0.0000       3.696021       100.5738 
 1635   0.0000       3.699547       100.6698 
 1636   0.0000       3.701238       100.7158 
 1637   0.0000       3.703001       100.7638 
 1638   0.0000       3.706511       100.8593 
 1639   0.0000       3.707742       100.8928 
 1640   0.0000       3.711150       100.9855 
 1641   0.0000       3.714516       101.0771 
 1642   0.0000       3.714983       101.0898 
 1643   0.0000       3.718666       101.1901 
 1644   0.0000       3.720972       101.2528 
 1645   0.0000       3.722856       101.3041 
 1646   0.0000       3.724948       101.3610 
 1647   0.0000       3.727683       101.4354 
 1648   0.0000       3.732218       101.5588 
 1649   0.0000       3.734352       101.6169 
 1650   0.0000       3.737220       101.6949 
 1651   0.0000       3.740904       101.7952 
 1652   0.0000       3.743919       101.8772 
 1653   0.0000       3.746211       101.9396 
 1654   0.0000       3.748471       102.0011 
 1655   0.0000       3.750636       102.0600 
 1656   0.0000       3.755078       102.1809 
 1657   0.0000       3.759779       102.3088 
 1658   0.0000       3.766171       102.4827 
 1659   0.0000       3.767709       102.5246 
 1660   0.0000       3.772998       102.6685 
 1661   0.0000       3.775541       102.7377 
 1662   0.0000       3.779102       102.8346 
 1663   0.0000       3.782839       102.9363 
 1664   0.0000       3.783271       102.9480 
 1665   0.0000       3.785497       103.0086 
 1666   0.0000       3.788618       103.0935 
 1667   0.0000       3.792533       103.2001 
 1668   0.0000       3.795840       103.2901 
 1669   0.0000       3.797103       103.3244 
 1670   0.0000       3.799053       103.3775 
 1671   0.0000       3.800843       103.4262 
 1672   0.0000       3.802835       103.4804 
 1673   0.0000       3.811679       103.7211 
 1674   0.0000       3.813072       103.7590 
 1675   0.0000       3.813414       103.7683 
 1676   0.0000       3.816510       103.8525 
 1677   0.0000       3.817617       103.8826 
 1678   0.0000       3.819870       103.9440 
 1679   0.0000       3.822357       104.0116 
 1680   0.0000       3.825899       104.1080 
 1681   0.0000       3.829393       104.2031 
 1682   0.0000       3.830555       104.2347 
 1683   0.0000       3.836201       104.3883 
 1684   0.0000       3.838673       104.4556 
 1685   0.0000       3.840004       104.4918 
 1686   0.0000       3.842533       104.5606 
 1687   0.0000       3.845890       104.6520 
 1688   0.0000       3.847194       104.6875 
 1689   0.0000       3.849517       104.7507 
 1690   0.0000       3.854400       104.8836 
 1691   0.0000       3.855743       104.9201 
 1692   0.0000       3.858486       104.9947 
 1693   0.0000       3.859963       105.0349 
 1694   0.0000       3.860428       105.0476 
 1695   0.0000       3.862008       105.0906 
 1696   0.0000       3.865322       105.1807 
 1697   0.0000       3.868073       105.2556 
 1698   0.0000       3.869695       105.2998 
 1699   0.0000       3.871696       105.3542 
 1700   0.0000       3.874555       105.4320 
 1701   0.0000       3.878403       105.5367 
 1702   0.0000       3.879259       105.5600 
 1703   0.0000       3.881085       105.6097 
 1704   0.0000       3.885598       105.7325 
 1705   0.0000       3.886446       105.7556 
 1706   0.0000       3.888749       105.8182 
 1707   0.0000       3.891429       105.8912 
 1708   0.0000       3.895217       105.9942 
 1709   0.0000       3.895853       106.0115 
 1710   0.0000       3.897851       106.0659 
 1711   0.0000       3.901196       106.1569 
 1712   0.0000       3.904246       106.2399 
 1713   0.0000       3.904940       106.2588 
 1714   0.0000       3.908145       106.3460 
 1715   0.0000       3.911487       106.4370 
 1716   0.0000       3.912704       106.4701 
 1717   0.0000       3.914041       106.5065 
 1718   0.0000       3.916778       106.5810 
 1719   0.0000       3.918350       106.6237 
 1720   0.0000       3.921441       106.7078 
 1721   0.0000       3.923846       106.7733 
 1722   0.0000       3.926176       106.8367 
 1723   0.0000       3.928458       106.8988 
 1724   0.0000       3.929382       106.9239 
 1725   0.0000       3.931005       106.9681 
 1726   0.0000       3.932517       107.0092 
 1727   0.0000       3.935315       107.0854 
 1728   0.0000       3.937576       107.1469 
 1729   0.0000       3.940865       107.2364 
 1730   0.0000       3.943086       107.2968 
 1731   0.0000       3.944919       107.3467 
 1732   0.0000       3.946212       107.3819 
 1733   0.0000       3.949587       107.4737 
 1734   0.0000       3.950417       107.4963 
 1735   0.0000       3.952838       107.5622 
 1736   0.0000       3.956140       107.6520 
 1737   0.0000       3.957667       107.6936 
 1738   0.0000       3.961068       107.7861 
 1739   0.0000       3.962365       107.8214 
 1740   0.0000       3.963840       107.8616 
 1741   0.0000       3.966790       107.9418 
 1742   0.0000       3.969303       108.0102 
 1743   0.0000       3.969725       108.0217 
 1744   0.0000       3.971206       108.0620 
 1745   0.0000       3.973735       108.1308 
 1746   0.0000       3.976361       108.2023 
 1747   0.0000       3.978520       108.2610 
 1748   0.0000       3.978816       108.2691 
 1749   0.0000       3.980812       108.3234 
 1750   0.0000       3.982238       108.3622 
 1751   0.0000       3.984271       108.4175 
 1752   0.0000       3.986073       108.4666 
 1753   0.0000       3.988610       108.5356 
 1754   0.0000       3.989667       108.5643 
 1755   0.0000       3.991688       108.6194 
 1756   0.0000       3.995105       108.7123 
 1757   0.0000       3.995636       108.7268 
 1758   0.0000       3.996812       108.7588 
 1759   0.0000       3.998703       108.8102 
 1760   0.0000       4.001710       108.8921 
 1761   0.0000       4.002539       108.9146 
 1762   0.0000       4.006307       109.0171 
 1763   0.0000       4.008476       109.0762 
 1764   0.0000       4.009828       109.1130 
 1765   0.0000       4.010481       109.1307 
 1766   0.0000       4.016341       109.2902 
 1767   0.0000       4.016641       109.2983 
 1768   0.0000       4.019370       109.3726 
 1769   0.0000       4.022675       109.4626 
 1770   0.0000       4.023071       109.4733 
 1771   0.0000       4.025318       109.5345 
 1772   0.0000       4.026646       109.5706 
 1773   0.0000       4.028896       109.6318 
 1774   0.0000       4.029731       109.6546 
 1775   0.0000       4.033301       109.7517 
 1776   0.0000       4.034448       109.7829 
 1777   0.0000       4.036686       109.8438 
 1778   0.0000       4.037537       109.8670 
 1779   0.0000       4.040186       109.9391 
 1780   0.0000       4.041802       109.9830 
 1781   0.0000       4.043335       110.0247 
 1782   0.0000       4.044850       110.0660 
 1783   0.0000       4.048470       110.1645 
 1784   0.0000       4.049189       110.1840 
 1785   0.0000       4.053326       110.2966 
 1786   0.0000       4.055546       110.3570 
 1787   0.0000       4.055848       110.3652 
 1788   0.0000       4.061201       110.5109 
 1789   0.0000       4.064151       110.5912 
 1790   0.0000       4.064883       110.6111 
 1791   0.0000       4.066514       110.6555 
 1792   0.0000       4.069173       110.7278 
 1793   0.0000       4.070384       110.7608 
 1794   0.0000       4.073264       110.8392 
 1795   0.0000       4.075353       110.8960 
 1796   0.0000       4.076441       110.9256 
 1797   0.0000       4.078239       110.9745 
 1798   0.0000       4.079580       111.0110 
 1799   0.0000       4.080800       111.0442 
 1800   0.0000       4.083427       111.1157 
 1801   0.0000       4.086497       111.1992 
 1802   0.0000       4.088068       111.2420 
 1803   0.0000       4.091964       111.3480 
 1804   0.0000       4.094658       111.4213 
 1805   0.0000       4.097199       111.4904 
 1806   0.0000       4.099771       111.5604 
 1807   0.0000       4.101109       111.5968 
 1808   0.0000       4.102230       111.6274 
 1809   0.0000       4.103203       111.6538 
 1810   0.0000       4.104785       111.6969 
 1811   0.0000       4.106197       111.7353 
 1812   0.0000       4.108039       111.7854 
 1813   0.0000       4.109961       111.8377 
 1814   0.0000       4.113277       111.9280 
 1815   0.0000       4.116805       112.0240 
 1816   0.0000       4.117804       112.0511 
 1817   0.0000       4.119343       112.0930 
 1818   0.0000       4.124735       112.2397 
 1819   0.0000       4.126068       112.2760 
 1820   0.0000       4.126807       112.2961 
 1821   0.0000       4.127981       112.3281 
 1822   0.0000       4.130743       112.4032 
 1823   0.0000       4.135270       112.5264 
 1824   0.0000       4.136241       112.5528 
 1825   0.0000       4.138863       112.6242 
 1826   0.0000       4.142133       112.7132 
 1827   0.0000       4.147266       112.8529 
 1828   0.0000       4.148521       112.8870 
 1829   0.0000       4.152652       112.9994 
 1830   0.0000       4.154130       113.0396 
 1831   0.0000       4.155679       113.0818 
 1832   0.0000       4.156382       113.1009 
 1833   0.0000       4.158733       113.1649 
 1834   0.0000       4.164355       113.3179 
 1835   0.0000       4.167156       113.3941 
 1836   0.0000       4.170724       113.4912 
 1837   0.0000       4.172345       113.5353 
 1838   0.0000       4.173331       113.5621 
 1839   0.0000       4.177434       113.6738 
 1840   0.0000       4.180426       113.7552 
 1841   0.0000       4.181181       113.7757 
 1842   0.0000       4.185187       113.8847 
 1843   0.0000       4.186561       113.9221 
 1844   0.0000       4.188017       113.9617 
 1845   0.0000       4.191017       114.0434 
 1846   0.0000       4.196498       114.1925 
 1847   0.0000       4.198669       114.2516 
 1848   0.0000       4.200665       114.3059 
 1849   0.0000       4.203437       114.3813 
 1850   0.0000       4.207862       114.5017 
 1851   0.0000       4.208997       114.5326 
 1852   0.0000       4.211168       114.5917 
 1853   0.0000       4.214102       114.6716 
 1854   0.0000       4.218575       114.7933 
 1855   0.0000       4.220013       114.8324 
 1856   0.0000       4.223822       114.9360 
 1857   0.0000       4.225860       114.9915 
 1858   0.0000       4.228336       115.0589 
 1859   0.0000       4.231238       115.1378 
 1860   0.0000       4.234085       115.2153 
 1861   0.0000       4.235017       115.2407 
 1862   0.0000       4.239415       115.3604 
 1863   0.0000       4.241200       115.4089 
 1864   0.0000       4.245109       115.5153 
 1865   0.0000       4.248131       115.5975 
 1866   0.0000       4.249411       115.6324 
 1867   0.0000       4.255208       115.7901 
 1868   0.0000       4.257996       115.8660 
 1869   0.0000       4.259701       115.9124 
 1870   0.0000       4.264051       116.0307 
 1871   0.0000       4.267234       116.1173 
 1872   0.0000       4.268802       116.1600 
 1873   0.0000       4.270848       116.2157 
 1874   0.0000       4.271569       116.2353 
 1875   0.0000       4.273976       116.3008 
 1876   0.0000       4.276816       116.3781 
 1877   0.0000       4.279521       116.4517 
 1878   0.0000       4.281592       116.5080 
 1879   0.0000       4.284026       116.5743 
 1880   0.0000       4.287486       116.6684 
 1881   0.0000       4.292125       116.7947 
 1882   0.0000       4.292350       116.8008 
 1883   0.0000       4.297238       116.9338 
 1884   0.0000       4.301100       117.0389 
 1885   0.0000       4.301649       117.0538 
 1886   0.0000       4.304213       117.1236 
 1887   0.0000       4.306623       117.1892 
 1888   0.0000       4.310308       117.2895 
 1889   0.0000       4.311259       117.3153 
 1890   0.0000       4.316318       117.4530 
 1891   0.0000       4.319344       117.5353 
 1892   0.0000       4.322935       117.6331 
 1893   0.0000       4.325990       117.7162 
 1894   0.0000       4.330590       117.8413 
 1895   0.0000       4.335273       117.9688 
 1896   0.0000       4.336138       117.9923 
 1897   0.0000       4.340536       118.1120 
 1898   0.0000       4.343025       118.1797 
 1899   0.0000       4.344000       118.2062 
 1900   0.0000       4.346969       118.2870 
 1901   0.0000       4.355545       118.5204 
 1902   0.0000       4.356994       118.5598 
 1903   0.0000       4.362462       118.7086 
 1904   0.0000       4.364986       118.7773 
 1905   0.0000       4.368169       118.8639 
 1906   0.0000       4.372293       118.9761 
 1907   0.0000       4.375293       119.0578 
 1908   0.0000       4.379660       119.1766 
 1909   0.0000       4.382759       119.2609 
 1910   0.0000       4.388434       119.4154 
 1911   0.0000       4.390875       119.4818 
 1912   0.0000       4.394065       119.5686 
 1913   0.0000       4.396794       119.6429 
 1914   0.0000       4.404731       119.8588 
 1915   0.0000       4.406854       119.9166 
 1916   0.0000       4.413398       120.0947 
 1917   0.0000       4.416929       120.1908 
 1918   0.0000       4.417756       120.2133 
 1919   0.0000       4.429358       120.5290 
 1920   0.0000       4.432348       120.6103 
 1921   0.0000       4.437080       120.7391 
 1922   0.0000       4.438636       120.7814 
 1923   0.0000       4.442581       120.8888 
 1924   0.0000       4.444705       120.9466 
 1925   0.0000       4.447349       121.0185 
 1926   0.0000       4.453720       121.1919 
 1927   0.0000       4.460337       121.3719 
 1928   0.0000       4.468247       121.5872 
 1929   0.0000       4.468623       121.5974 
 1930   0.0000       4.478494       121.8660 
 1931   0.0000       4.483039       121.9897 
 1932   0.0000       4.489597       122.1681 
 1933   0.0000       4.491438       122.2182 
 1934   0.0000       4.497962       122.3958 
 1935   0.0000       4.503217       122.5388 
 1936   0.0000       4.506266       122.6217 
 1937   0.0000       4.512649       122.7954 
 1938   0.0000       4.523804       123.0990 
 1939   0.0000       4.526715       123.1782 
 1940   0.0000       4.529575       123.2560 
 1941   0.0000       4.538351       123.4948 
 1942   0.0000       4.543514       123.6353 
 1943   0.0000       4.552068       123.8681 
 1944   0.0000       4.555005       123.9480 
 1945   0.0000       4.562854       124.1616 
 1946   0.0000       4.564199       124.1982 
 1947   0.0000       4.569053       124.3302 
 1948   0.0000       4.574433       124.4766 
 1949   0.0000       4.578686       124.5924 
 1950   0.0000       4.584635       124.7543 
 1951   0.0000       4.591688       124.9462 
 1952   0.0000       4.594279       125.0167 
 1953   0.0000       4.599716       125.1646 
 1954   0.0000       4.603196       125.2593 
 1955   0.0000       4.609855       125.4405 
 1956   0.0000       4.618252       125.6690 
 1957   0.0000       4.623638       125.8156 
 1958   0.0000       4.628948       125.9601 
 1959   0.0000       4.638484       126.2196 
 1960   0.0000       4.642063       126.3170 
 1961   0.0000       4.643666       126.3606 
 1962   0.0000       4.646197       126.4294 
 1963   0.0000       4.650333       126.5420 
 1964   0.0000       4.655289       126.6769 
 1965   0.0000       4.660356       126.8147 
 1966   0.0000       4.662402       126.8704 
 1967   0.0000       4.668846       127.0458 
 1968   0.0000       4.673302       127.1670 
 1969   0.0000       4.675842       127.2361 
 1970   0.0000       4.678002       127.2949 
 1971   0.0000       4.682931       127.4290 
 1972   0.0000       4.690666       127.6395 
 1973   0.0000       4.695137       127.7612 
 1974   0.0000       4.695796       127.7791 
 1975   0.0000       4.700822       127.9159 
 1976   0.0000       4.702825       127.9704 
 1977   0.0000       4.703213       127.9809 
 1978   0.0000       4.705947       128.0553 
 1979   0.0000       4.708615       128.1279 
 1980   0.0000       4.710949       128.1914 
 1981   0.0000       4.713861       128.2707 
 1982   0.0000       4.719352       128.4201 
 1983   0.0000       4.720810       128.4598 
 1984   0.0000       4.722352       128.5017 
 1985   0.0000       4.725967       128.6001 
 1986   0.0000       4.727515       128.6422 
 1987   0.0000       4.730682       128.7284 
 1988   0.0000       4.732093       128.7668 
 1989   0.0000       4.735005       128.8460 
 1990   0.0000       4.739490       128.9681 
 1991   0.0000       4.740142       128.9858 
 1992   0.0000       4.742254       129.0433 
 1993   0.0000       4.747731       129.1923 
 1994   0.0000       4.749793       129.2484 
 1995   0.0000       4.751685       129.2999 
 1996   0.0000       4.754621       129.3798 
 1997   0.0000       4.755625       129.4071 
 1998   0.0000       4.760636       129.5435 
 1999   0.0000       4.762364       129.5905 
 2000   0.0000       4.764240       129.6415 
 2001   0.0000       4.769502       129.7847 
 2002   0.0000       4.772543       129.8675 
 2003   0.0000       4.773348       129.8894 
 2004   0.0000       4.774986       129.9340 
 2005   0.0000       4.776180       129.9665 
 2006   0.0000       4.779622       130.0601 
 2007   0.0000       4.782708       130.1441 
 2008   0.0000       4.786741       130.2538 
 2009   0.0000       4.790866       130.3661 
 2010   0.0000       4.791363       130.3796 
 2011   0.0000       4.794555       130.4665 
 2012   0.0000       4.796779       130.5270 
 2013   0.0000       4.798163       130.5646 
 2014   0.0000       4.800981       130.6413 
 2015   0.0000       4.802722       130.6887 
 2016   0.0000       4.804114       130.7266 
 2017   0.0000       4.807318       130.8138 
 2018   0.0000       4.808802       130.8542 
 2019   0.0000       4.809226       130.8657 
 2020   0.0000       4.813326       130.9773 
 2021   0.0000       4.819175       131.1364 
 2022   0.0000       4.819802       131.1535 
 2023   0.0000       4.821836       131.2088 
 2024   0.0000       4.824967       131.2940 
 2025   0.0000       4.827311       131.3578 
 2026   0.0000       4.829291       131.4117 
 2027   0.0000       4.833429       131.5243 
 2028   0.0000       4.835796       131.5887 
 2029   0.0000       4.837824       131.6439 
 2030   0.0000       4.838272       131.6561 
 2031   0.0000       4.846991       131.8933 
 2032   0.0000       4.849411       131.9592 
 2033   0.0000       4.851603       132.0188 
 2034   0.0000       4.854065       132.0858 
 2035   0.0000       4.857975       132.1922 
 2036   0.0000       4.861285       132.2823 
 2037   0.0000       4.862534       132.3163 
 2038   0.0000       4.863944       132.3546 
 2039   0.0000       4.867061       132.4395 
 2040   0.0000       4.868457       132.4774 
 2041   0.0000       4.872200       132.5793 
 2042   0.0000       4.875657       132.6734 
 2043   0.0000       4.878278       132.7447 
 2044   0.0000       4.882986       132.8728 
 2045   0.0000       4.886814       132.9770 
 2046   0.0000       4.889555       133.0515 
 2047   0.0000       4.893224       133.1514 
 2048   0.0000       4.894878       133.1964 
 2049   0.0000       4.897894       133.2785 
 2050   0.0000       4.903094       133.4200 
 2051   0.0000       4.906935       133.5245 
 2052   0.0000       4.910189       133.6130 
 2053   0.0000       4.911959       133.6612 
 2054   0.0000       4.917019       133.7989 
 2055   0.0000       4.920363       133.8899 
 2056   0.0000       4.925586       134.0320 
 2057   0.0000       4.929613       134.1416 
 2058   0.0000       4.931944       134.2050 
 2059   0.0000       4.933998       134.2609 
 2060   0.0000       4.936277       134.3229 
 2061   0.0000       4.936755       134.3359 
 2062   0.0000       4.941397       134.4623 
 2063   0.0000       4.946323       134.5963 
 2064   0.0000       4.948131       134.6455 
 2065   0.0000       4.951588       134.7396 
 2066   0.0000       4.955554       134.8475 
 2067   0.0000       4.963273       135.0575 
 2068   0.0000       4.965838       135.1273 
 2069   0.0000       4.968488       135.1994 
 2070   0.0000       4.971394       135.2785 
 2071   0.0000       4.975028       135.3774 
 2072   0.0000       4.976453       135.4162 
 2073   0.0000       4.979805       135.5074 
 2074   0.0000       4.985229       135.6550 
 2075   0.0000       4.988423       135.7419 
 2076   0.0000       4.991753       135.8325 
 2077   0.0000       4.997020       135.9758 
 2078   0.0000       4.998568       136.0180 
 2079   0.0000       5.000646       136.0745 
 2080   0.0000       5.004285       136.1735 
 2081   0.0000       5.006977       136.2468 
 2082   0.0000       5.011037       136.3573 
 2083   0.0000       5.014609       136.4545 
 2084   0.0000       5.017105       136.5224 
 2085   0.0000       5.019390       136.5845 
 2086   0.0000       5.021301       136.6365 
 2087   0.0000       5.027764       136.8124 
 2088   0.0000       5.034589       136.9981 
 2089   0.0000       5.036483       137.0497 
 2090   0.0000       5.037909       137.0885 
 2091   0.0000       5.038450       137.1032 
 2092   0.0000       5.042374       137.2100 
 2093   0.0000       5.044296       137.2623 
 2094   0.0000       5.045665       137.2995 
 2095   0.0000       5.051642       137.4622 
 2096   0.0000       5.056266       137.5880 
 2097   0.0000       5.065464       137.8383 
 2098   0.0000       5.066960       137.8790 
 2099   0.0000       5.071788       138.0104 
 2100   0.0000       5.076223       138.1311 
 2101   0.0000       5.081584       138.2769 
 2102   0.0000       5.083911       138.3402 
 2103   0.0000       5.089251       138.4856 
 2104   0.0000       5.092824       138.5828 
 2105   0.0000       5.094035       138.6157 
 2106   0.0000       5.097008       138.6967 
 2107   0.0000       5.099945       138.7766 
 2108   0.0000       5.106183       138.9463 
 2109   0.0000       5.107303       138.9768 
 2110   0.0000       5.114714       139.1784 
 2111   0.0000       5.120012       139.3226 
 2112   0.0000       5.121831       139.3721 
 2113   0.0000       5.124158       139.4354 
 2114   0.0000       5.132832       139.6715 
 2115   0.0000       5.134393       139.7139 
 2116   0.0000       5.143651       139.9658 
 2117   0.0000       5.151580       140.1816 
 2118   0.0000       5.152660       140.2110 
 2119   0.0000       5.156402       140.3128 
 2120   0.0000       5.160728       140.4305 
 2121   0.0000       5.164795       140.5412 
 2122   0.0000       5.169337       140.6648 
 2123   0.0000       5.173014       140.7649 
 2124   0.0000       5.177819       140.8956 
 2125   0.0000       5.178897       140.9249 
 2126   0.0000       5.181021       140.9827 
 2127   0.0000       5.189644       141.2174 
 2128   0.0000       5.190471       141.2399 
 2129   0.0000       5.193755       141.3293 
 2130   0.0000       5.195435       141.3750 
 2131   0.0000       5.198165       141.4493 
 2132   0.0000       5.203143       141.5847 
 2133   0.0000       5.211836       141.8213 
 2134   0.0000       5.214468       141.8929 
 2135   0.0000       5.220080       142.0456 
 2136   0.0000       5.225660       142.1974 
 2137   0.0000       5.229442       142.3004 
 2138   0.0000       5.232720       142.3895 
 2139   0.0000       5.235369       142.4616 
 2140   0.0000       5.244364       142.7064 
 2141   0.0000       5.246002       142.7510 
 2142   0.0000       5.252852       142.9374 
 2143   0.0000       5.259476       143.1176 
 2144   0.0000       5.260584       143.1478 
 2145   0.0000       5.264707       143.2600 
 2146   0.0000       5.268209       143.3553 
 2147   0.0000       5.272609       143.4750 
 2148   0.0000       5.280731       143.6960 
 2149   0.0000       5.283521       143.7719 
 2150   0.0000       5.287432       143.8783 
 2151   0.0000       5.298857       144.1892 
 2152   0.0000       5.300458       144.2328 
 2153   0.0000       5.303835       144.3247 
 2154   0.0000       5.307951       144.4367 
 2155   0.0000       5.317690       144.7017 
 2156   0.0000       5.318556       144.7253 
 2157   0.0000       5.327212       144.9608 
 2158   0.0000       5.330621       145.0536 
 2159   0.0000       5.342469       145.3760 
 2160   0.0000       5.348007       145.5267 
 2161   0.0000       5.351854       145.6313 
 2162   0.0000       5.359730       145.8457 
 2163   0.0000       5.373029       146.2076 
 2164   0.0000       5.379470       146.3828 
 2165   0.0000       5.385960       146.5594 
 2166   0.0000       5.393622       146.7679 
 2167   0.0000       5.406773       147.1258 
 2168   0.0000       5.408882       147.1832 
 2169   0.0000       5.415032       147.3505 
 2170   0.0000       5.422784       147.5615 
 2171   0.0000       5.430644       147.7753 
 2172   0.0000       5.438173       147.9802 
 2173   0.0000       5.442476       148.0973 
 2174   0.0000       5.449190       148.2800 
 2175   0.0000       5.463168       148.6604 
 2176   0.0000       5.468587       148.8078 
 2177   0.0000       5.485464       149.2671 
 2178   0.0000       5.492267       149.4522 
 2179   0.0000       5.498684       149.6268 
 2180   0.0000       5.525912       150.3677 
 2181   0.0000       5.528003       150.4246 
 2182   0.0000       5.548623       150.9857 
 2183   0.0000       5.552840       151.1004 
 2184   0.0000       5.564258       151.4112 
 2185   0.0000       5.568139       151.5168 
 2186   0.0000       5.573598       151.6653 
 2187   0.0000       5.591818       152.1611 
 2188   0.0000       5.606125       152.5504 
 2189   0.0000       5.623474       153.0225 
 2190   0.0000       5.633314       153.2903 
 2191   0.0000       5.639690       153.4638 
 2192   0.0000       5.661346       154.0530 
 2193   0.0000       5.668775       154.2552 
 2194   0.0000       5.673308       154.3786 
 2195   0.0000       5.675625       154.4416 
 2196   0.0000       5.679056       154.5350 
 2197   0.0000       5.681876       154.6117 
 2198   0.0000       5.688317       154.7870 
 2199   0.0000       5.691993       154.8870 
 2200   0.0000       5.695062       154.9705 
 2201   0.0000       5.700482       155.1180 
 2202   0.0000       5.708561       155.3378 
 2203   0.0000       5.712813       155.4535 
 2204   0.0000       5.725578       155.8009 
 2205   0.0000       5.740312       156.2018 
 2206   0.0000       5.747447       156.3960 
 2207   0.0000       5.762021       156.7926 
 2208   0.0000       5.765532       156.8881 
 2209   0.0000       5.777281       157.2078 
 2210   0.0000       5.783639       157.3808 
 2211   0.0000       5.794659       157.6807 
 2212   0.0000       5.804442       157.9469 
 2213   0.0000       5.808058       158.0453 
 2214   0.0000       5.815124       158.2376 
 2215   0.0000       5.833053       158.7254 
 2216   0.0000       5.851894       159.2381 
 2217   0.0000       5.856749       159.3702 
 2218   0.0000       5.862490       159.5265 
 2219   0.0000       5.867898       159.6736 
 2220   0.0000       5.880779       160.0241 
 2221   0.0000       5.885752       160.1595 
 2222   0.0000       5.906145       160.7144 
 2223   0.0000       5.910488       160.8326 
 2224   0.0000       5.917673       161.0281 
 2225   0.0000       5.926194       161.2599 
 2226   0.0000       5.935597       161.5158 
 2227   0.0000       5.939464       161.6210 
 2228   0.0000       5.942613       161.7067 
 2229   0.0000       5.947996       161.8532 
 2230   0.0000       5.949462       161.8931 
 2231   0.0000       5.953627       162.0064 
 2232   0.0000       5.958770       162.1464 
 2233   0.0000       5.966130       162.3467 
 2234   0.0000       5.975587       162.6040 
 2235   0.0000       5.977660       162.6604 
 2236   0.0000       5.981765       162.7721 
 2237   0.0000       5.986826       162.9098 
 2238   0.0000       5.991274       163.0309 
 2239   0.0000       5.993397       163.0886 
 2240   0.0000       5.996108       163.1624 
 2241   0.0000       6.004312       163.3856 
 2242   0.0000       6.008270       163.4933 
 2243   0.0000       6.014639       163.6666 
 2244   0.0000       6.017408       163.7420 
 2245   0.0000       6.018433       163.7699 
 2246   0.0000       6.020104       163.8154 
 2247   0.0000       6.021866       163.8633 
 2248   0.0000       6.025059       163.9502 
 2249   0.0000       6.030575       164.1003 
 2250   0.0000       6.033986       164.1931 
 2251   0.0000       6.035562       164.2360 
 2252   0.0000       6.042940       164.4367 
 2253   0.0000       6.045543       164.5076 
 2254   0.0000       6.048395       164.5852 
 2255   0.0000       6.051054       164.6575 
 2256   0.0000       6.053398       164.7213 
 2257   0.0000       6.058510       164.8604 
 2258   0.0000       6.063058       164.9842 
 2259   0.0000       6.069156       165.1501 
 2260   0.0000       6.073189       165.2599 
 2261   0.0000       6.079639       165.4354 
 2262   0.0000       6.080915       165.4701 
 2263   0.0000       6.088016       165.6633 
 2264   0.0000       6.094340       165.8354 
 2265   0.0000       6.096917       165.9055 
 2266   0.0000       6.101633       166.0339 
 2267   0.0000       6.102439       166.0558 
 2268   0.0000       6.105508       166.1393 
 2269   0.0000       6.109637       166.2517 
 2270   0.0000       6.112585       166.3319 
 2271   0.0000       6.119190       166.5116 
 2272   0.0000       6.120944       166.5594 
 2273   0.0000       6.126498       166.7105 
 2274   0.0000       6.129933       166.8039 
 2275   0.0000       6.132131       166.8638 
 2276   0.0000       6.138896       167.0479 
 2277   0.0000       6.145674       167.2323 
 2278   0.0000       6.152909       167.4292 
 2279   0.0000       6.154288       167.4667 
 2280   0.0000       6.164930       167.7563 
 2281   0.0000       6.167855       167.8359 
 2282   0.0000       6.172341       167.9579 
 2283   0.0000       6.174444       168.0152 
 2284   0.0000       6.178708       168.1312 
 2285   0.0000       6.180958       168.1924 
 2286   0.0000       6.184129       168.2787 
 2287   0.0000       6.192689       168.5116 
 2288   0.0000       6.198227       168.6623 
 2289   0.0000       6.205298       168.8547 
 2290   0.0000       6.209892       168.9797 
 2291   0.0000       6.213743       169.0846 
 2292   0.0000       6.227762       169.4660 
 2293   0.0000       6.231312       169.5626 
 2294   0.0000       6.238179       169.7495 
 2295   0.0000       6.241663       169.8443 
 2296   0.0000       6.246815       169.9845 
 2297   0.0000       6.258023       170.2895 
 2298   0.0000       6.269656       170.6060 
 2299   0.0000       6.279164       170.8647 
 2300   0.0000       6.291902       171.2114 
 2301   0.0000       6.300774       171.4528 
 2302   0.0000       6.301860       171.4823 
 2303   0.0000       6.309029       171.6774 
 2304   0.0000       6.315743       171.8601 
 2305   0.0000       6.318235       171.9279 
 2306   0.0000       6.326223       172.1453 
 2307   0.0000       6.330058       172.2496 
 2308   0.0000       6.338516       172.4798 
 2309   0.0000       6.342138       172.5783 
 2310   0.0000       6.350577       172.8080 
 2311   0.0000       6.358667       173.0281 
 2312   0.0000       6.363874       173.1698 
 2313   0.0000       6.371575       173.3794 
 2314   0.0000       6.372640       173.4083 
 2315   0.0000       6.386120       173.7752 
 2316   0.0000       6.390788       173.9022 
 2317   0.0000       6.399925       174.1508 
 2318   0.0000       6.400688       174.1716 
 2319   0.0000       6.410908       174.4497 
 2320   0.0000       6.412258       174.4864 
 2321   0.0000       6.414654       174.5516 
 2322   0.0000       6.442040       175.2968 
 2323   0.0000       6.443132       175.3265 
 2324   0.0000       6.446060       175.4062 
 2325   0.0000       6.449876       175.5101 
 2326   0.0000       6.449903       175.5108 
 2327   0.0000       6.457860       175.7273 
 2328   0.0000       6.472289       176.1199 
 2329   0.0000       6.475098       176.1964 
 2330   0.0000       6.484717       176.4581 
 2331   0.0000       6.487749       176.5406 
 2332   0.0000       6.498385       176.8300 
 2333   0.0000       6.499137       176.8505 
 2334   0.0000       6.504856       177.0061 
 2335   0.0000       6.505917       177.0350 
 2336   0.0000       6.511211       177.1791 
 2337   0.0000       6.516312       177.3179 
 2338   0.0000       6.517957       177.3626 
 2339   0.0000       6.522186       177.4777 
 2340   0.0000       6.527538       177.6233 
 2341   0.0000       6.529485       177.6763 
 2342   0.0000       6.532492       177.7581 
 2343   0.0000       6.534800       177.8210 
 2344   0.0000       6.545669       178.1167 
 2345   0.0000       6.545761       178.1192 
 2346   0.0000       6.550733       178.2545 
 2347   0.0000       6.554041       178.3445 
 2348   0.0000       6.559985       178.5063 
 2349   0.0000       6.561984       178.5607 
 2350   0.0000       6.563115       178.5914 
 2351   0.0000       6.568728       178.7442 
 2352   0.0000       6.571291       178.8139 
 2353   0.0000       6.574566       178.9030 
 2354   0.0000       6.575881       178.9388 
 2355   0.0000       6.576966       178.9683 
 2356   0.0000       6.579404       179.0347 
 2357   0.0000       6.582550       179.1203 
 2358   0.0000       6.582977       179.1319 
 2359   0.0000       6.589647       179.3134 
 2360   0.0000       6.591541       179.3650 
 2361   0.0000       6.594291       179.4398 
 2362   0.0000       6.595252       179.4659 
 2363   0.0000       6.595692       179.4779 
 2364   0.0000       6.597443       179.5256 
 2365   0.0000       6.600039       179.5962 
 2366   0.0000       6.602052       179.6510 
 2367   0.0000       6.603182       179.6817 
 2368   0.0000       6.605724       179.7509 
 2369   0.0000       6.606137       179.7621 
 2370   0.0000       6.608298       179.8209 
 2371   0.0000       6.612828       179.9442 
 2372   0.0000       6.613369       179.9589 
 2373   0.0000       6.616002       180.0306 
 2374   0.0000       6.617911       180.0825 
 2375   0.0000       6.619199       180.1176 
 2376   0.0000       6.620678       180.1578 
 2377   0.0000       6.623405       180.2320 
 2378   0.0000       6.625843       180.2984 
 2379   0.0000       6.627914       180.3547 
 2380   0.0000       6.630850       180.4346 
 2381   0.0000       6.634304       180.5286 
 2382   0.0000       6.636058       180.5763 
 2383   0.0000       6.636705       180.5939 
 2384   0.0000       6.639174       180.6611 
 2385   0.0000       6.639740       180.6765 
 2386   0.0000       6.646788       180.8683 
 2387   0.0000       6.648069       180.9032 
 2388   0.0000       6.649879       180.9524 
 2389   0.0000       6.651823       181.0053 
 2390   0.0000       6.653236       181.0438 
 2391   0.0000       6.654567       181.0800 
 2392   0.0000       6.655482       181.1049 
 2393   0.0000       6.657396       181.1570 
 2394   0.0000       6.659386       181.2111 
 2395   0.0000       6.661307       181.2634 
 2396   0.0000       6.663309       181.3179 
 2397   0.0000       6.664442       181.3487 
 2398   0.0000       6.665071       181.3658 
 2399   0.0000       6.666905       181.4157 
 2400   0.0000       6.670535       181.5145 
 2401   0.0000       6.671283       181.5348 
 2402   0.0000       6.671857       181.5504 
 2403   0.0000       6.674115       181.6119 
 2404   0.0000       6.674374       181.6189 
 2405   0.0000       6.679719       181.7644 
 2406   0.0000       6.680730       181.7919 
 2407   0.0000       6.683125       181.8571 
 2408   0.0000       6.685252       181.9150 
 2409   0.0000       6.687676       181.9809 
 2410   0.0000       6.688679       182.0082 
 2411   0.0000       6.690802       182.0660 
 2412   0.0000       6.691825       182.0938 
 2413   0.0000       6.696739       182.2275 
 2414   0.0000       6.698899       182.2863 
 2415   0.0000       6.700844       182.3392 
 2416   0.0000       6.702773       182.3917 
 2417   0.0000       6.705681       182.4709 
 2418   0.0000       6.706250       182.4863 
 2419   0.0000       6.709359       182.5709 
 2420   0.0000       6.712253       182.6497 
 2421   0.0000       6.714183       182.7022 
 2422   0.0000       6.717152       182.7830 
 2423   0.0000       6.719588       182.8493 
 2424   0.0000       6.722051       182.9163 
 2425   0.0000       6.722969       182.9413 
 2426   0.0000       6.724820       182.9917 
 2427   0.0000       6.727630       183.0681 
 2428   0.0000       6.730473       183.1455 
 2429   0.0000       6.734801       183.2633 
 2430   0.0000       6.735294       183.2767 
 2431   0.0000       6.737877       183.3470 
 2432   0.0000       6.739253       183.3844 
 2433   0.0000       6.740848       183.4278 
 2434   0.0000       6.743024       183.4870 
 2435   0.0000       6.746758       183.5886 
 2436   0.0000       6.747425       183.6068 
 2437   0.0000       6.751370       183.7141 
 2438   0.0000       6.754841       183.8086 
 2439   0.0000       6.757482       183.8804 
 2440   0.0000       6.758073       183.8965 
 2441   0.0000       6.760029       183.9497 
 2442   0.0000       6.762249       184.0102 
 2443   0.0000       6.764328       184.0667 
 2444   0.0000       6.767709       184.1587 
 2445   0.0000       6.768125       184.1700 
 2446   0.0000       6.770804       184.2429 
 2447   0.0000       6.773440       184.3147 
 2448   0.0000       6.775519       184.3712 
 2449   0.0000       6.777642       184.4290 
 2450   0.0000       6.777937       184.4370 
 2451   0.0000       6.781038       184.5214 
 2452   0.0000       6.783188       184.5799 
 2453   0.0000       6.786588       184.6724 
 2454   0.0000       6.789693       184.7569 
 2455   0.0000       6.792845       184.8427 
 2456   0.0000       6.793692       184.8658 
 2457   0.0000       6.795603       184.9178 
 2458   0.0000       6.796437       184.9405 
 2459   0.0000       6.797924       184.9809 
 2460   0.0000       6.801116       185.0678 
 2461   0.0000       6.801352       185.0742 
 2462   0.0000       6.803237       185.1255 
 2463   0.0000       6.804837       185.1690 
 2464   0.0000       6.806677       185.2191 
 2465   0.0000       6.812384       185.3744 
 2466   0.0000       6.813787       185.4126 
 2467   0.0000       6.816291       185.4807 
 2468   0.0000       6.818225       185.5333 
 2469   0.0000       6.820801       185.6034 
 2470   0.0000       6.822705       185.6552 
 2471   0.0000       6.823871       185.6870 
 2472   0.0000       6.827041       185.7732 
 2473   0.0000       6.830986       185.8806 
 2474   0.0000       6.833275       185.9429 
 2475   0.0000       6.835818       186.0121 
 2476   0.0000       6.836937       186.0425 
 2477   0.0000       6.840881       186.1498 
 2478   0.0000       6.843509       186.2214 
 2479   0.0000       6.846451       186.3014 
 2480   0.0000       6.850803       186.4198 
 2481   0.0000       6.853343       186.4889 
 2482   0.0000       6.854192       186.5120 
 2483   0.0000       6.856383       186.5717 
 2484   0.0000       6.860789       186.6916 
 2485   0.0000       6.864471       186.7918 
 2486   0.0000       6.868414       186.8991 
 2487   0.0000       6.869786       186.9364 
 2488   0.0000       6.871405       186.9804 
 2489   0.0000       6.873189       187.0290 
 2490   0.0000       6.874463       187.0637 
 2491   0.0000       6.878220       187.1659 
 2492   0.0000       6.883572       187.3115 
 2493   0.0000       6.887386       187.4153 
 2494   0.0000       6.889621       187.4761 
 2495   0.0000       6.890398       187.4973 
 2496   0.0000       6.896217       187.6556 
 2497   0.0000       6.897717       187.6964 
 2498   0.0000       6.900958       187.7846 
 2499   0.0000       6.903119       187.8434 
 2500   0.0000       6.907210       187.9548 
 2501   0.0000       6.908408       187.9873 
 2502   0.0000       6.910727       188.0504 
 2503   0.0000       6.914680       188.1580 
 2504   0.0000       6.915480       188.1798 
 2505   0.0000       6.917131       188.2247 
 2506   0.0000       6.921161       188.3344 
 2507   0.0000       6.923421       188.3959 
 2508   0.0000       6.925365       188.4488 
 2509   0.0000       6.927868       188.5169 
 2510   0.0000       6.930278       188.5824 
 2511   0.0000       6.933991       188.6835 
 2512   0.0000       6.939108       188.8227 
 2513   0.0000       6.939764       188.8406 
 2514   0.0000       6.942760       188.9221 
 2515   0.0000       6.946402       189.0212 
 2516   0.0000       6.947594       189.0536 
 2517   0.0000       6.953120       189.2040 
 2518   0.0000       6.962708       189.4649 
 2519   0.0000       6.966065       189.5563 
 2520   0.0000       6.968035       189.6099 
 2521   0.0000       6.974488       189.7855 
 2522   0.0000       6.975811       189.8215 
 2523   0.0000       6.978898       189.9055 
 2524   0.0000       6.983874       190.0409 
 2525   0.0000       6.987947       190.1517 
 2526   0.0000       6.995499       190.3572 
 2527   0.0000       7.002284       190.5418 
 2528   0.0000       7.009784       190.7459 
 2529   0.0000       7.012668       190.8244 
 2530   0.0000       7.017062       190.9440 
 2531   0.0000       7.017889       190.9665 
 2532   0.0000       7.025693       191.1788 
 2533   0.0000       7.029026       191.2695 
 2534   0.0000       7.030446       191.3082 
 2535   0.0000       7.033838       191.4005 
 2536   0.0000       7.040162       191.5725 
 2537   0.0000       7.046488       191.7447 
 2538   0.0000       7.052825       191.9171 
 2539   0.0000       7.064068       192.2231 
 2540   0.0000       7.067327       192.3117 
 2541   0.0000       7.072132       192.4425 
 2542   0.0000       7.076789       192.5692 
 2543   0.0000       7.078880       192.6261 
 2544   0.0000       7.080897       192.6810 
 2545   0.0000       7.090824       192.9511 
 2546   0.0000       7.097352       193.1288 
 2547   0.0000       7.100929       193.2261 
 2548   0.0000       7.103842       193.3054 
 2549   0.0000       7.109008       193.4459 
 2550   0.0000       7.112513       193.5413 
 2551   0.0000       7.116840       193.6590 
 2552   0.0000       7.130587       194.0331 
 2553   0.0000       7.148250       194.5138 
 2554   0.0000       7.151307       194.5970 
 2555   0.0000       7.155384       194.7079 
 2556   0.0000       7.162158       194.8922 
 2557   0.0000       7.165677       194.9880 
 2558   0.0000       7.179596       195.3667 
 2559   0.0000       7.187830       195.5908 
 2560   0.0000       7.191240       195.6836 
 2561   0.0000       7.192914       195.7291 
 2562   0.0000       7.197888       195.8645 
 2563   0.0000       7.202770       195.9973 
 2564   0.0000       7.220213       196.4720 
 2565   0.0000       7.223467       196.5605 
 2566   0.0000       7.228722       196.7035 
 2567   0.0000       7.231920       196.7905 
 2568   0.0000       7.235515       196.8884 
 2569   0.0000       7.239655       197.0010 
 2570   0.0000       7.246244       197.1803 
 2571   0.0000       7.253342       197.3735 
 2572   0.0000       7.261033       197.5828 
 2573   0.0000       7.268277       197.7799 
 2574   0.0000       7.281741       198.1463 
 2575   0.0000       7.287903       198.3139 
 2576   0.0000       7.294951       198.5057 
 2577   0.0000       7.304790       198.7734 
 2578   0.0000       7.307233       198.8399 
 2579   0.0000       7.309888       198.9122 
 2580   0.0000       7.315700       199.0703 
 2581   0.0000       7.325726       199.3432 
 2582   0.0000       7.330935       199.4849 
 2583   0.0000       7.333626       199.5581 
 2584   0.0000       7.338823       199.6995 
 2585   0.0000       7.340193       199.7368 
 2586   0.0000       7.345130       199.8712 
 2587   0.0000       7.348059       199.9508 
 2588   0.0000       7.348855       199.9725 
 2589   0.0000       7.352277       200.0656 
 2590   0.0000       7.358927       200.2466 
 2591   0.0000       7.365940       200.4374 
 2592   0.0000       7.367474       200.4792 
 2593   0.0000       7.376696       200.7301 
 2594   0.0000       7.379736       200.8128 
 2595   0.0000       7.386085       200.9856 
 2596   0.0000       7.392526       201.1609 
 2597   0.0000       7.395831       201.2508 
 2598   0.0000       7.399200       201.3425 
 2599   0.0000       7.408842       201.6048 
 2600   0.0000       7.412256       201.6978 
 2601   0.0000       7.419189       201.8864 
 2602   0.0000       7.421601       201.9520 
 2603   0.0000       7.422173       201.9676 
 2604   0.0000       7.425427       202.0562 
 2605   0.0000       7.431644       202.2253 
 2606   0.0000       7.436312       202.3523 
 2607   0.0000       7.447834       202.6659 
 2608   0.0000       7.449883       202.7216 
 2609   0.0000       7.454078       202.8358 
 2610   0.0000       7.456766       202.9089 
 2611   0.0000       7.461010       203.0244 
 2612   0.0000       7.462956       203.0774 
 2613   0.0000       7.470142       203.2729 
 2614   0.0000       7.481455       203.5808 
 2615   0.0000       7.486687       203.7231 
 2616   0.0000       7.492150       203.8718 
 2617   0.0000       7.496381       203.9869 
 2618   0.0000       7.503384       204.1775 
 2619   0.0000       7.512598       204.4282 
 2620   0.0000       7.515554       204.5086 
 2621   0.0000       7.518848       204.5982 
 2622   0.0000       7.520181       204.6345 
 2623   0.0000       7.532895       204.9805 
 2624   0.0000       7.536746       205.0853 
 2625   0.0000       7.542532       205.2427 
 2626   0.0000       7.554727       205.5746 
 2627   0.0000       7.569475       205.9759 
 2628   0.0000       7.570984       206.0169 
 2629   0.0000       7.582332       206.3257 
 2630   0.0000       7.589938       206.5327 
 2631   0.0000       7.624259       207.4666 
 2632   0.0000       7.644111       208.0068 
 2633   0.0000       7.646617       208.0750 
 2634   0.0000       7.655587       208.3191 
 2635   0.0000       7.702617       209.5989 
 2636   0.0000       7.704567       209.6519 
 2637   0.0000       7.743599       210.7140 
 2638   0.0000       7.787106       211.8979 
 2639   0.0000       7.803397       212.3412 
 2640   0.0000       8.060636       219.3411 
 2641   0.0000       8.091484       220.1805 
 2642   0.0000       8.112243       220.7454 
 2643   0.0000       8.118832       220.9246 
 2644   0.0000       8.128582       221.1900 
 2645   0.0000       8.139222       221.4795 
 2646   0.0000       8.142748       221.5755 
 2647   0.0000       8.149299       221.7537 
 2648   0.0000       8.169539       222.3045 
 2649   0.0000       8.169936       222.3153 
 2650   0.0000       8.177299       222.5156 
 2651   0.0000       8.193529       222.9573 
 2652   0.0000       8.216307       223.5771 
 2653   0.0000       8.220333       223.6866 
 2654   0.0000       8.232380       224.0144 
 2655   0.0000       8.236560       224.1282 
 2656   0.0000       8.242639       224.2936 
 2657   0.0000       8.245125       224.3613 
 2658   0.0000       8.260141       224.7699 
 2659   0.0000       8.261778       224.8144 
 2660   0.0000       8.283255       225.3988 
 2661   0.0000       8.306522       226.0320 
 2662   0.0000       8.312536       226.1956 
 2663   0.0000       8.316925       226.3150 
 2664   0.0000       8.340501       226.9566 
 2665   0.0000       8.349976       227.2144 
 2666   0.0000       8.363923       227.5939 
 2667   0.0000       8.399920       228.5734 
 2668   0.0000       8.444160       229.7773 
 2669   0.0000       8.448684       229.9004 
 2670   0.0000       8.474133       230.5929 
 2671   0.0000       8.477334       230.6800 
 2672   0.0000       8.509466       231.5543 
 2673   0.0000      12.645703       344.1071 
 2674   0.0000      12.663022       344.5783 
 2675   0.0000      12.952121       352.4451 
 2676   0.0000      13.063930       355.4876 
 2677   0.0000      13.353048       363.3549 
 2678   0.0000      13.417188       365.1002 
 2679   0.0000      13.442964       365.8016 
 2680   0.0000      13.464412       366.3853 
 2681   0.0000      13.533350       368.2612 
 2682   0.0000      13.656439       371.6106 
 2683   0.0000      13.670606       371.9961 
 2684   0.0000      13.757552       374.3620 
 2685   0.0000      13.789430       375.2295 
 2686   0.0000      13.806193       375.6856 
 2687   0.0000      13.847814       376.8182 
 2688   0.0000      13.909542       378.4979 
 2689   0.0000      13.942020       379.3816 
 2690   0.0000      14.062171       382.6511 
 2691   0.0000      14.216248       386.8438 
 2692   0.0000      14.257846       387.9757 
 2693   0.0000      14.283223       388.6663 
 2694   0.0000      14.351895       390.5349 
 2695   0.0000      14.366857       390.9421 
 2696   0.0000      14.431752       392.7079 
 2697   0.0000      14.545455       395.8019 
 2698   0.0000      14.777064       402.1044 
 2699   0.0000      14.815270       403.1440 
 2700   0.0000      14.888006       405.1232 
 2701   0.0000      14.944971       406.6733 
 2702   0.0000      14.998043       408.1175 
 2703   0.0000      15.274371       415.6368 
 2704   0.0000      15.543801       422.9683 
 2705   0.0000      16.156239       439.6336 
 2706   0.0000      17.035380       463.5563 
 2707   0.0000      17.294200       470.5991 
 2708   0.0000      17.496567       476.1058 
 2709   0.0000      17.913643       487.4550 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.124638
   1 H :    0.240772
   2 H :    0.256181
   3 C :   -0.517141
   4 H :    0.176292
   5 H :    0.149908
   6 C :    0.336354
   7 H :    0.126774
   8 H :    0.210888
   9 C :   -0.615034
  10 H :    0.187412
  11 H :    0.211916
  12 O :   -0.547338
  13 H :    0.236526
  14 O :   -0.644559
  15 H :    0.222908
  16 O :   -0.621797
  17 H :    0.289259
  18 H :    0.324461
  19 O :   -0.485532
  20 H :    0.252842
  21 H :    0.237694
  22 O :   -0.563973
  23 H :    0.279795
  24 H :    0.250472
  25 O :   -0.491990
  26 H :    0.204729
  27 H :    0.294343
  28 O :   -0.588239
  29 H :    0.315373
  30 H :    0.254437
  31 O :   -0.511316
  32 H :    0.283954
  33 H :    0.221959
  34 O :   -0.576641
  35 H :    0.269797
  36 H :    0.318604
  37 O :   -0.623108
  38 H :    0.312218
  39 H :    0.294531
  40 O :   -0.510012
  41 H :    0.252291
  42 H :    0.268789
  43 O :   -0.547012
  44 H :    0.283664
  45 H :    0.231445
  46 O :   -0.688758
  47 H :    0.389050
  48 H :    0.323020
  49 O :   -0.584162
  50 H :    0.275865
  51 H :    0.288777
  52 O :   -0.580211
  53 H :    0.296656
  54 H :    0.376004
  55 O :   -0.513421
  56 H :    0.271056
  57 H :    0.224282
  58 O :   -0.495479
  59 H :    0.205563
  60 H :    0.290515
  61 O :   -0.612212
  62 H :    0.352750
  63 H :    0.273971
  64 O :   -0.553821
  65 H :    0.299724
  66 H :    0.271373
  67 O :   -0.630759
  68 H :    0.306495
  69 H :    0.317698
  70 O :   -0.628411
  71 H :    0.342177
  72 H :    0.291584
  73 O :   -0.584254
  74 H :    0.315279
  75 H :    0.294874
  76 O :   -0.654071
  77 H :    0.332981
  78 H :    0.311387
  79 O :   -0.506972
  80 H :    0.292899
  81 H :    0.211470
  82 O :   -0.729832
  83 H :    0.353082
  84 H :    0.355235
  85 O :   -0.593018
  86 H :    0.307203
  87 H :    0.305953
  88 O :   -0.759460
  89 H :    0.369991
  90 H :    0.383283
  91 O :   -0.536204
  92 H :    0.262457
  93 H :    0.298075
  94 O :   -0.626142
  95 H :    0.285810
  96 H :    0.335318
  97 O :   -0.501049
  98 H :    0.213361
  99 H :    0.287415
 100 O :   -0.510400
 101 H :    0.258772
 102 H :    0.293779
 103 O :   -0.512153
 104 H :    0.228923
 105 H :    0.251698
 106 O :   -0.574346
 107 H :    0.238014
 108 H :    0.363060
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.639090
   1 H :    0.135550
   2 H :    0.152563
   3 C :   -0.392401
   4 H :    0.157197
   5 H :    0.167789
   6 C :   -0.469307
   7 H :    0.206924
   8 H :    0.186843
   9 C :   -0.709000
  10 H :    0.163967
  11 H :    0.181078
  12 O :    0.281205
  13 H :   -0.015017
  14 O :    0.379575
  15 H :   -0.092200
  16 O :    0.198110
  17 H :   -0.138344
  18 H :   -0.118269
  19 O :    0.258122
  20 H :   -0.083151
  21 H :   -0.115975
  22 O :    0.238183
  23 H :   -0.101207
  24 H :   -0.112208
  25 O :    0.288698
  26 H :   -0.106113
  27 H :   -0.159188
  28 O :    0.219113
  29 H :   -0.099704
  30 H :   -0.132879
  31 O :    0.237917
  32 H :   -0.108993
  33 H :   -0.154034
  34 O :    0.217951
  35 H :   -0.108906
  36 H :   -0.081598
  37 O :    0.198994
  38 H :   -0.088373
  39 H :   -0.171092
  40 O :    0.211343
  41 H :   -0.106208
  42 H :   -0.087940
  43 O :    0.238216
  44 H :   -0.212667
  45 H :   -0.124175
  46 O :    0.161123
  47 H :   -0.014576
  48 H :   -0.095138
  49 O :    0.196378
  50 H :   -0.124350
  51 H :   -0.122427
  52 O :    0.322022
  53 H :   -0.117895
  54 H :   -0.005545
  55 O :    0.219325
  56 H :   -0.095756
  57 H :   -0.118102
  58 O :    0.226662
  59 H :   -0.199877
  60 H :   -0.042451
  61 O :    0.282794
  62 H :   -0.175854
  63 H :   -0.099385
  64 O :    0.241826
  65 H :   -0.055597
  66 H :   -0.064240
  67 O :    0.153779
  68 H :   -0.200827
  69 H :   -0.076445
  70 O :    0.243284
  71 H :   -0.100871
  72 H :   -0.131523
  73 O :    0.296944
  74 H :   -0.090765
  75 H :   -0.145978
  76 O :    0.192322
  77 H :   -0.042566
  78 H :   -0.109443
  79 O :    0.259163
  80 H :   -0.092664
  81 H :   -0.170565
  82 O :    0.148027
  83 H :   -0.106009
  84 H :   -0.061903
  85 O :    0.260854
  86 H :   -0.106354
  87 H :   -0.122928
  88 O :    0.161838
  89 H :   -0.062892
  90 H :   -0.174288
  91 O :    0.161971
  92 H :   -0.061784
  93 H :   -0.098844
  94 O :    0.266409
  95 H :   -0.063103
  96 H :   -0.146840
  97 O :    0.326743
  98 H :   -0.149145
  99 H :   -0.141719
 100 O :    0.247655
 101 H :   -0.102033
 102 H :   -0.090990
 103 O :    0.305049
 104 H :   -0.178000
 105 H :   -0.194630
 106 O :    0.330316
 107 H :   -0.115030
 108 H :   -0.126451
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.552997  s :     2.552997
      pz      :     0.874568  p :     2.518171
      px      :     0.744676
      py      :     0.898927
      dz2     :     0.139379  d :     1.062760
      dxz     :     0.232407
      dyz     :     0.184858
      dx2y2   :     0.264334
      dxy     :     0.241782
      f0      :     0.035259  f :     0.505162
      f+1     :     0.079944
      f-1     :     0.056626
      f+2     :     0.073895
      f-2     :     0.047557
      f+3     :     0.103817
      f-3     :     0.108064
  1 H s       :     0.664749  s :     0.664749
      pz      :     0.068095  p :     0.165547
      px      :     0.050700
      py      :     0.046752
      dz2     :     0.009331  d :     0.034154
      dxz     :     0.009044
      dyz     :     0.009177
      dx2y2   :     0.003735
      dxy     :     0.002868
  2 H s       :     0.672111  s :     0.672111
      pz      :     0.053442  p :     0.146206
      px      :     0.034731
      py      :     0.058033
      dz2     :     0.006764  d :     0.029120
      dxz     :     0.003754
      dyz     :     0.007774
      dx2y2   :     0.005971
      dxy     :     0.004856
  3 C s       :     2.559504  s :     2.559504
      pz      :     0.858113  p :     2.581334
      px      :     0.851511
      py      :     0.871710
      dz2     :     0.157575  d :     0.882021
      dxz     :     0.170124
      dyz     :     0.153572
      dx2y2   :     0.197853
      dxy     :     0.202897
      f0      :     0.036272  f :     0.369542
      f+1     :     0.032080
      f-1     :     0.052027
      f+2     :     0.048951
      f-2     :     0.058975
      f+3     :     0.071505
      f-3     :     0.069731
  4 H s       :     0.659093  s :     0.659093
      pz      :     0.068852  p :     0.154526
      px      :     0.043784
      py      :     0.041889
      dz2     :     0.009393  d :     0.029184
      dxz     :     0.008421
      dyz     :     0.008370
      dx2y2   :     0.001794
      dxy     :     0.001206
  5 H s       :     0.639105  s :     0.639105
      pz      :     0.054767  p :     0.161621
      px      :     0.052193
      py      :     0.054660
      dz2     :     0.006752  d :     0.031485
      dxz     :     0.004344
      dyz     :     0.005943
      dx2y2   :     0.007953
      dxy     :     0.006493
  6 C s       :     2.558711  s :     2.558711
      pz      :     0.879741  p :     2.583140
      px      :     0.834457
      py      :     0.868942
      dz2     :     0.240289  d :     0.936769
      dxz     :     0.136330
      dyz     :     0.153106
      dx2y2   :     0.170902
      dxy     :     0.236143
      f0      :     0.063796  f :     0.390686
      f+1     :     0.036771
      f-1     :     0.053004
      f+2     :     0.057224
      f-2     :     0.045783
      f+3     :     0.078077
      f-3     :     0.056031
  7 H s       :     0.628251  s :     0.628251
      pz      :     0.032435  p :     0.138498
      px      :     0.047260
      py      :     0.058803
      dz2     :     0.003207  d :     0.026327
      dxz     :     0.002368
      dyz     :     0.005599
      dx2y2   :     0.008100
      dxy     :     0.007053
  8 H s       :     0.628526  s :     0.628526
      pz      :     0.074872  p :     0.155377
      px      :     0.039864
      py      :     0.040641
      dz2     :     0.010179  d :     0.029254
      dxz     :     0.007146
      dyz     :     0.008643
      dx2y2   :     0.001129
      dxy     :     0.002157
  9 C s       :     2.568828  s :     2.568828
      pz      :     0.892349  p :     2.519659
      px      :     0.737531
      py      :     0.889779
      dz2     :     0.256799  d :     1.108408
      dxz     :     0.163371
      dyz     :     0.199698
      dx2y2   :     0.179907
      dxy     :     0.308634
      f0      :     0.069509  f :     0.512105
      f+1     :     0.055752
      f-1     :     0.062792
      f+2     :     0.067534
      f-2     :     0.072111
      f+3     :     0.099901
      f-3     :     0.084506
 10 H s       :     0.665522  s :     0.665522
      pz      :     0.037470  p :     0.142347
      px      :     0.046601
      py      :     0.058276
      dz2     :     0.002827  d :     0.028163
      dxz     :     0.003005
      dyz     :     0.006492
      dx2y2   :     0.007461
      dxy     :     0.008378
 11 H s       :     0.654282  s :     0.654282
      pz      :     0.067425  p :     0.138315
      px      :     0.026383
      py      :     0.044506
      dz2     :     0.009550  d :     0.026326
      dxz     :     0.004183
      dyz     :     0.008594
      dx2y2   :     0.001881
      dxy     :     0.002117
 12 O s       :     3.119497  s :     3.119497
      pz      :     1.514276  p :     4.208883
      px      :     1.269094
      py      :     1.425514
      dz2     :     0.037162  d :     0.319109
      dxz     :     0.065492
      dyz     :     0.038181
      dx2y2   :     0.068306
      dxy     :     0.109968
      f0      :     0.006456  f :     0.071306
      f+1     :     0.011078
      f-1     :     0.003961
      f+2     :     0.005885
      f-2     :     0.010558
      f+3     :     0.020453
      f-3     :     0.012915
 13 H s       :     0.554788  s :     0.554788
      pz      :     0.096654  p :     0.371745
      px      :     0.120046
      py      :     0.155044
      dz2     :     0.011091  d :     0.088484
      dxz     :     0.014813
      dyz     :     0.015550
      dx2y2   :     0.022786
      dxy     :     0.024244
 14 O s       :     3.058682  s :     3.058682
      pz      :     1.382895  p :     4.120360
      px      :     1.333397
      py      :     1.404067
      dz2     :     0.038969  d :     0.355890
      dxz     :     0.098709
      dyz     :     0.042609
      dx2y2   :     0.079038
      dxy     :     0.096565
      f0      :     0.007941  f :     0.085494
      f+1     :     0.011380
      f-1     :     0.005393
      f+2     :     0.016718
      f-2     :     0.008532
      f+3     :     0.016848
      f-3     :     0.018681
 15 H s       :     0.580020  s :     0.580020
      pz      :     0.148601  p :     0.396668
      px      :     0.095822
      py      :     0.152245
      dz2     :     0.034311  d :     0.115512
      dxz     :     0.019126
      dyz     :     0.027598
      dx2y2   :     0.018420
      dxy     :     0.016057
 16 O s       :     3.217969  s :     3.217969
      pz      :     1.494071  p :     4.463645
      px      :     1.632820
      py      :     1.336754
      dz2     :     0.011098  d :     0.100034
      dxz     :     0.014325
      dyz     :     0.040051
      dx2y2   :     0.028426
      dxy     :     0.006135
      f0      :     0.002924  f :     0.020243
      f+1     :     0.000656
      f-1     :     0.006852
      f+2     :     0.006485
      f-2     :     0.000814
      f+3     :     0.001300
      f-3     :     0.001211
 17 H s       :     0.604448  s :     0.604448
      pz      :     0.201856  p :     0.434463
      px      :     0.112884
      py      :     0.119723
      dz2     :     0.030034  d :     0.099434
      dxz     :     0.022969
      dyz     :     0.023332
      dx2y2   :     0.010223
      dxy     :     0.012875
 18 H s       :     0.585740  s :     0.585740
      pz      :     0.128655  p :     0.440939
      px      :     0.104113
      py      :     0.208171
      dz2     :     0.014114  d :     0.091591
      dxz     :     0.007877
      dyz     :     0.028049
      dx2y2   :     0.018165
      dxy     :     0.023386
 19 O s       :     3.183313  s :     3.183313
      pz      :     1.414339  p :     4.413376
      px      :     1.397791
      py      :     1.601247
      dz2     :     0.024067  d :     0.122937
      dxz     :     0.019323
      dyz     :     0.032260
      dx2y2   :     0.026272
      dxy     :     0.021016
      f0      :     0.004071  f :     0.022252
      f+1     :     0.002851
      f-1     :     0.004303
      f+2     :     0.001956
      f-2     :     0.003412
      f+3     :     0.004267
      f-3     :     0.001391
 20 H s       :     0.603334  s :     0.603334
      pz      :     0.079918  p :     0.387990
      px      :     0.205680
      py      :     0.102392
      dz2     :     0.011201  d :     0.091827
      dxz     :     0.024871
      dyz     :     0.002091
      dx2y2   :     0.024028
      dxy     :     0.029635
 21 H s       :     0.623158  s :     0.623158
      pz      :     0.172233  p :     0.390766
      px      :     0.086164
      py      :     0.132369
      dz2     :     0.035481  d :     0.102052
      dxz     :     0.023373
      dyz     :     0.031290
      dx2y2   :     0.006795
      dxy     :     0.005113
 22 O s       :     3.204342  s :     3.204342
      pz      :     1.622666  p :     4.437728
      px      :     1.319716
      py      :     1.495347
      dz2     :     0.013761  d :     0.097841
      dxz     :     0.011405
      dyz     :     0.020792
      dx2y2   :     0.017689
      dxy     :     0.034195
      f0      :     0.002303  f :     0.021906
      f+1     :     0.000354
      f-1     :     0.001283
      f+2     :     0.002812
      f-2     :     0.004362
      f+3     :     0.004815
      f-3     :     0.005976
 23 H s       :     0.611654  s :     0.611654
      pz      :     0.118803  p :     0.392529
      px      :     0.114182
      py      :     0.159544
      dz2     :     0.011012  d :     0.097024
      dxz     :     0.014942
      dyz     :     0.019228
      dx2y2   :     0.030165
      dxy     :     0.021679
 24 H s       :     0.617557  s :     0.617557
      pz      :     0.124513  p :     0.395424
      px      :     0.144379
      py      :     0.126532
      dz2     :     0.014758  d :     0.099227
      dxz     :     0.025524
      dyz     :     0.009233
      dx2y2   :     0.021565
      dxy     :     0.028146
 25 O s       :     3.177649  s :     3.177649
      pz      :     1.474035  p :     4.413282
      px      :     1.488873
      py      :     1.450374
      dz2     :     0.012658  d :     0.098768
      dxz     :     0.031002
      dyz     :     0.035563
      dx2y2   :     0.002552
      dxy     :     0.016993
      f0      :     0.002488  f :     0.021603
      f+1     :     0.004610
      f-1     :     0.004538
      f+2     :     0.000454
      f-2     :     0.007853
      f+3     :     0.000792
      f-3     :     0.000867
 26 H s       :     0.615579  s :     0.615579
      pz      :     0.146310  p :     0.388917
      px      :     0.118716
      py      :     0.123890
      dz2     :     0.020764  d :     0.101618
      dxz     :     0.019517
      dyz     :     0.021736
      dx2y2   :     0.023355
      dxy     :     0.016246
 27 H s       :     0.601936  s :     0.601936
      pz      :     0.197285  p :     0.453663
      px      :     0.122068
      py      :     0.134310
      dz2     :     0.027518  d :     0.103588
      dxz     :     0.021883
      dyz     :     0.022871
      dx2y2   :     0.018183
      dxy     :     0.013133
 28 O s       :     3.207059  s :     3.207059
      pz      :     1.455661  p :     4.454064
      px      :     1.538790
      py      :     1.459613
      dz2     :     0.016521  d :     0.098591
      dxz     :     0.027036
      dyz     :     0.036377
      dx2y2   :     0.001993
      dxy     :     0.016665
      f0      :     0.002504  f :     0.021173
      f+1     :     0.003878
      f-1     :     0.006533
      f+2     :     0.000385
      f-2     :     0.006449
      f+3     :     0.000684
      f-3     :     0.000739
 29 H s       :     0.593250  s :     0.593250
      pz      :     0.192032  p :     0.413032
      px      :     0.113992
      py      :     0.107008
      dz2     :     0.027917  d :     0.093422
      dxz     :     0.021099
      dyz     :     0.021738
      dx2y2   :     0.012533
      dxy     :     0.010135
 30 H s       :     0.603983  s :     0.603983
      pz      :     0.154544  p :     0.429725
      px      :     0.141370
      py      :     0.133812
      dz2     :     0.019618  d :     0.099171
      dxz     :     0.019038
      dyz     :     0.021376
      dx2y2   :     0.023000
      dxy     :     0.016139
 31 O s       :     3.179988  s :     3.179988
      pz      :     1.592544  p :     4.503028
      px      :     1.456696
      py      :     1.453788
      dz2     :     0.002917  d :     0.063568
      dxz     :     0.014836
      dyz     :     0.008623
      dx2y2   :     0.029111
      dxy     :     0.008081
      f0      :     0.001931  f :     0.015500
      f+1     :     0.001100
      f-1     :     0.001129
      f+2     :     0.004013
      f-2     :     0.000081
      f+3     :     0.003413
      f-3     :     0.003833
 32 H s       :     0.625074  s :     0.625074
      pz      :     0.124291  p :     0.385475
      px      :     0.175461
      py      :     0.085723
      dz2     :     0.018225  d :     0.098444
      dxz     :     0.028654
      dyz     :     0.006091
      dx2y2   :     0.023182
      dxy     :     0.022292
 33 H s       :     0.642086  s :     0.642086
      pz      :     0.122325  p :     0.402895
      px      :     0.097629
      py      :     0.182942
      dz2     :     0.014201  d :     0.109053
      dxz     :     0.004080
      dyz     :     0.033952
      dx2y2   :     0.027807
      dxy     :     0.029014
 34 O s       :     3.213336  s :     3.213336
      pz      :     1.446658  p :     4.485047
      px      :     1.410603
      py      :     1.627786
      dz2     :     0.027817  d :     0.066858
      dxz     :     0.010024
      dyz     :     0.006417
      dx2y2   :     0.008716
      dxy     :     0.013884
      f0      :     0.003974  f :     0.016808
      f+1     :     0.005060
      f-1     :     0.002107
      f+2     :     0.000178
      f-2     :     0.001093
      f+3     :     0.000707
      f-3     :     0.003690
 35 H s       :     0.627402  s :     0.627402
      pz      :     0.173451  p :     0.382038
      px      :     0.093460
      py      :     0.115126
      dz2     :     0.035523  d :     0.099466
      dxz     :     0.024453
      dyz     :     0.030561
      dx2y2   :     0.004064
      dxy     :     0.004866
 36 H s       :     0.616225  s :     0.616225
      pz      :     0.088215  p :     0.369323
      px      :     0.154241
      py      :     0.126867
      dz2     :     0.008528  d :     0.096049
      dxz     :     0.023323
      dyz     :     0.005447
      dx2y2   :     0.030041
      dxy     :     0.028710
 37 O s       :     3.203187  s :     3.203187
      pz      :     1.338052  p :     4.509904
      px      :     1.502238
      py      :     1.669615
      dz2     :     0.022996  d :     0.070465
      dxz     :     0.024203
      dyz     :     0.002961
      dx2y2   :     0.016401
      dxy     :     0.003904
      f0      :     0.004781  f :     0.017450
      f+1     :     0.004403
      f-1     :     0.001149
      f+2     :     0.003648
      f-2     :     0.000553
      f+3     :     0.002041
      f-3     :     0.000876
 38 H s       :     0.615363  s :     0.615363
      pz      :     0.154961  p :     0.373650
      px      :     0.104153
      py      :     0.114535
      dz2     :     0.029925  d :     0.099360
      dxz     :     0.031647
      dyz     :     0.032622
      dx2y2   :     0.002165
      dxy     :     0.003000
 39 H s       :     0.619219  s :     0.619219
      pz      :     0.103625  p :     0.448611
      px      :     0.225909
      py      :     0.119076
      dz2     :     0.018965  d :     0.103262
      dxz     :     0.023448
      dyz     :     0.007909
      dx2y2   :     0.023033
      dxy     :     0.029908
 40 O s       :     3.206482  s :     3.206482
      pz      :     1.456351  p :     4.499372
      px      :     1.643132
      py      :     1.399890
      dz2     :     0.019973  d :     0.067162
      dxz     :     0.011154
      dyz     :     0.012329
      dx2y2   :     0.020506
      dxy     :     0.003199
      f0      :     0.001962  f :     0.015641
      f+1     :     0.004006
      f-1     :     0.003004
      f+2     :     0.001298
      f-2     :     0.001059
      f+3     :     0.000986
      f-3     :     0.003324
 41 H s       :     0.625061  s :     0.625061
      pz      :     0.168144  p :     0.381463
      px      :     0.129802
      py      :     0.083517
      dz2     :     0.034857  d :     0.099684
      dxz     :     0.029112
      dyz     :     0.021367
      dx2y2   :     0.008101
      dxy     :     0.006248
 42 H s       :     0.619608  s :     0.619608
      pz      :     0.083974  p :     0.375368
      px      :     0.106906
      py      :     0.184487
      dz2     :     0.010726  d :     0.092963
      dxz     :     0.001633
      dyz     :     0.025167
      dx2y2   :     0.024591
      dxy     :     0.030846
 43 O s       :     3.176445  s :     3.176445
      pz      :     1.444238  p :     4.497525
      px      :     1.400738
      py      :     1.652549
      dz2     :     0.026233  d :     0.071718
      dxz     :     0.013241
      dyz     :     0.004143
      dx2y2   :     0.024937
      dxy     :     0.003163
      f0      :     0.004080  f :     0.016097
      f+1     :     0.004738
      f-1     :     0.001726
      f+2     :     0.000453
      f-2     :     0.000731
      f+3     :     0.003032
      f-3     :     0.001337
 44 H s       :     0.622848  s :     0.622848
      pz      :     0.098590  p :     0.482208
      px      :     0.258040
      py      :     0.125579
      dz2     :     0.009646  d :     0.107610
      dxz     :     0.031868
      dyz     :     0.000596
      dx2y2   :     0.026674
      dxy     :     0.038826
 45 H s       :     0.636746  s :     0.636746
      pz      :     0.175120  p :     0.386305
      px      :     0.088025
      py      :     0.123161
      dz2     :     0.035713  d :     0.101124
      dxz     :     0.024385
      dyz     :     0.031669
      dx2y2   :     0.005005
      dxy     :     0.004352
 46 O s       :     3.234373  s :     3.234373
      pz      :     1.362959  p :     4.511247
      px      :     1.443964
      py      :     1.704324
      dz2     :     0.026780  d :     0.075061
      dxz     :     0.018947
      dyz     :     0.001273
      dx2y2   :     0.024500
      dxy     :     0.003560
      f0      :     0.005199  f :     0.018196
      f+1     :     0.005338
      f-1     :     0.000787
      f+2     :     0.002761
      f-2     :     0.000262
      f+3     :     0.002433
      f-3     :     0.001417
 47 H s       :     0.585005  s :     0.585005
      pz      :     0.078863  p :     0.341028
      px      :     0.162775
      py      :     0.099390
      dz2     :     0.015300  d :     0.088544
      dxz     :     0.020672
      dyz     :     0.004892
      dx2y2   :     0.022268
      dxy     :     0.025413
 48 H s       :     0.611496  s :     0.611496
      pz      :     0.158948  p :     0.382639
      px      :     0.109294
      py      :     0.114397
      dz2     :     0.029577  d :     0.101003
      dxz     :     0.033427
      dyz     :     0.032675
      dx2y2   :     0.002186
      dxy     :     0.003139
 49 O s       :     3.218215  s :     3.218215
      pz      :     1.501354  p :     4.496332
      px      :     1.667605
      py      :     1.327374
      dz2     :     0.013406  d :     0.070211
      dxz     :     0.005829
      dyz     :     0.028943
      dx2y2   :     0.017880
      dxy     :     0.004153
      f0      :     0.003634  f :     0.018863
      f+1     :     0.001158
      f-1     :     0.005937
      f+2     :     0.004342
      f-2     :     0.000956
      f+3     :     0.000907
      f-3     :     0.001930
 50 H s       :     0.628437  s :     0.628437
      pz      :     0.124853  p :     0.392751
      px      :     0.119779
      py      :     0.148119
      dz2     :     0.012793  d :     0.103163
      dxz     :     0.006065
      dyz     :     0.033007
      dx2y2   :     0.020689
      dxy     :     0.030609
 51 H s       :     0.612990  s :     0.612990
      pz      :     0.179470  p :     0.409863
      px      :     0.120015
      py      :     0.110378
      dz2     :     0.033568  d :     0.099574
      dxz     :     0.025167
      dyz     :     0.021690
      dx2y2   :     0.009439
      dxy     :     0.009709
 52 O s       :     3.178356  s :     3.178356
      pz      :     1.404619  p :     4.372913
      px      :     1.460794
      py      :     1.507500
      dz2     :     0.034185  d :     0.105345
      dxz     :     0.012176
      dyz     :     0.014899
      dx2y2   :     0.004628
      dxy     :     0.039457
      f0      :     0.006501  f :     0.021364
      f+1     :     0.004020
      f-1     :     0.002723
      f+2     :     0.000439
      f-2     :     0.002526
      f+3     :     0.002563
      f-3     :     0.002594
 53 H s       :     0.621324  s :     0.621324
      pz      :     0.183632  p :     0.390081
      px      :     0.101008
      py      :     0.105441
      dz2     :     0.037447  d :     0.106490
      dxz     :     0.031273
      dyz     :     0.033455
      dx2y2   :     0.002025
      dxy     :     0.002290
 54 H s       :     0.585781  s :     0.585781
      pz      :     0.071175  p :     0.332110
      px      :     0.135143
      py      :     0.125791
      dz2     :     0.009028  d :     0.087654
      dxz     :     0.014630
      dyz     :     0.009587
      dx2y2   :     0.029667
      dxy     :     0.024743
 55 O s       :     3.206302  s :     3.206302
      pz      :     1.546858  p :     4.476736
      px      :     1.498002
      py      :     1.431876
      dz2     :     0.003289  d :     0.078752
      dxz     :     0.019187
      dyz     :     0.016333
      dx2y2   :     0.018789
      dxy     :     0.021154
      f0      :     0.002657  f :     0.018885
      f+1     :     0.000199
      f-1     :     0.000785
      f+2     :     0.003730
      f-2     :     0.003541
      f+3     :     0.004911
      f-3     :     0.003061
 56 H s       :     0.604368  s :     0.604368
      pz      :     0.115886  p :     0.392007
      px      :     0.117674
      py      :     0.158447
      dz2     :     0.017159  d :     0.099380
      dxz     :     0.010653
      dyz     :     0.023110
      dx2y2   :     0.021934
      dxy     :     0.026526
 57 H s       :     0.629679  s :     0.629679
      pz      :     0.120194  p :     0.386931
      px      :     0.168684
      py      :     0.098053
      dz2     :     0.018332  d :     0.101491
      dxz     :     0.026256
      dyz     :     0.008506
      dx2y2   :     0.025865
      dxy     :     0.022533
 58 O s       :     3.202063  s :     3.202063
      pz      :     1.290756  p :     4.488659
      px      :     1.524362
      py      :     1.673541
      dz2     :     0.019029  d :     0.065426
      dxz     :     0.032478
      dyz     :     0.001656
      dx2y2   :     0.006699
      dxy     :     0.005563
      f0      :     0.002473  f :     0.017190
      f+1     :     0.006830
      f-1     :     0.000920
      f+2     :     0.004916
      f-2     :     0.000427
      f+3     :     0.001091
      f-3     :     0.000533
 59 H s       :     0.651593  s :     0.651593
      pz      :     0.115607  p :     0.433737
      px      :     0.182740
      py      :     0.135391
      dz2     :     0.025978  d :     0.114547
      dxz     :     0.025090
      dyz     :     0.016217
      dx2y2   :     0.019849
      dxy     :     0.027413
 60 H s       :     0.609434  s :     0.609434
      pz      :     0.132008  p :     0.343046
      px      :     0.108327
      py      :     0.102711
      dz2     :     0.025710  d :     0.089972
      dxz     :     0.028778
      dyz     :     0.025764
      dx2y2   :     0.004226
      dxy     :     0.005494
 61 O s       :     3.181180  s :     3.181180
      pz      :     1.621177  p :     4.408228
      px      :     1.317298
      py      :     1.469754
      dz2     :     0.025595  d :     0.106745
      dxz     :     0.005846
      dyz     :     0.013996
      dx2y2   :     0.031045
      dxy     :     0.030263
      f0      :     0.001755  f :     0.021054
      f+1     :     0.002294
      f-1     :     0.002021
      f+2     :     0.000363
      f-2     :     0.001063
      f+3     :     0.007873
      f-3     :     0.005685
 62 H s       :     0.590615  s :     0.590615
      pz      :     0.118595  p :     0.478983
      px      :     0.108569
      py      :     0.251819
      dz2     :     0.009779  d :     0.106255
      dxz     :     0.007201
      dyz     :     0.031374
      dx2y2   :     0.033744
      dxy     :     0.024158
 63 H s       :     0.617691  s :     0.617691
      pz      :     0.114177  p :     0.379934
      px      :     0.155475
      py      :     0.110282
      dz2     :     0.008366  d :     0.101760
      dxz     :     0.033418
      dyz     :     0.002744
      dx2y2   :     0.023519
      dxy     :     0.033712
 64 O s       :     3.191902  s :     3.191902
      pz      :     1.559895  p :     4.432783
      px      :     1.493258
      py      :     1.379629
      dz2     :     0.017062  d :     0.114666
      dxz     :     0.013328
      dyz     :     0.034891
      dx2y2   :     0.023786
      dxy     :     0.025599
      f0      :     0.001239  f :     0.018823
      f+1     :     0.002021
      f-1     :     0.003604
      f+2     :     0.003832
      f-2     :     0.001563
      f+3     :     0.001856
      f-3     :     0.004710
 65 H s       :     0.606246  s :     0.606246
      pz      :     0.094361  p :     0.355121
      px      :     0.152230
      py      :     0.108530
      dz2     :     0.008741  d :     0.094230
      dxz     :     0.018383
      dyz     :     0.012404
      dx2y2   :     0.030192
      dxy     :     0.024510
 66 H s       :     0.615100  s :     0.615100
      pz      :     0.131690  p :     0.358275
      px      :     0.086834
      py      :     0.139751
      dz2     :     0.021117  d :     0.090865
      dxz     :     0.008991
      dyz     :     0.025182
      dx2y2   :     0.015793
      dxy     :     0.019781
 67 O s       :     3.220899  s :     3.220899
      pz      :     1.601111  p :     4.528768
      px      :     1.511122
      py      :     1.416535
      dz2     :     0.008247  d :     0.079002
      dxz     :     0.013803
      dyz     :     0.011161
      dx2y2   :     0.037817
      dxy     :     0.007974
      f0      :     0.001546  f :     0.017551
      f+1     :     0.000483
      f-1     :     0.002147
      f+2     :     0.004383
      f-2     :     0.000590
      f+3     :     0.003776
      f-3     :     0.004625
 68 H s       :     0.592441  s :     0.592441
      pz      :     0.116425  p :     0.510528
      px      :     0.096131
      py      :     0.297972
      dz2     :     0.010770  d :     0.097858
      dxz     :     0.001481
      dyz     :     0.032022
      dx2y2   :     0.025283
      dxy     :     0.028302
 69 H s       :     0.615637  s :     0.615637
      pz      :     0.123851  p :     0.364854
      px      :     0.159173
      py      :     0.081829
      dz2     :     0.019561  d :     0.095954
      dxz     :     0.026433
      dyz     :     0.007586
      dx2y2   :     0.022882
      dxy     :     0.019490
 70 O s       :     3.193916  s :     3.193916
      pz      :     1.661334  p :     4.465510
      px      :     1.489702
      py      :     1.314473
      dz2     :     0.009945  d :     0.080207
      dxz     :     0.008665
      dyz     :     0.008878
      dx2y2   :     0.017813
      dxy     :     0.034907
      f0      :     0.001735  f :     0.017083
      f+1     :     0.001414
      f-1     :     0.001436
      f+2     :     0.001417
      f-2     :     0.001608
      f+3     :     0.003442
      f-3     :     0.006031
 71 H s       :     0.607674  s :     0.607674
      pz      :     0.108707  p :     0.400318
      px      :     0.172284
      py      :     0.119327
      dz2     :     0.008268  d :     0.092879
      dxz     :     0.020537
      dyz     :     0.012596
      dx2y2   :     0.029273
      dxy     :     0.022205
 72 H s       :     0.634348  s :     0.634348
      pz      :     0.127380  p :     0.393027
      px      :     0.110956
      py      :     0.154691
      dz2     :     0.012662  d :     0.104148
      dxz     :     0.004364
      dyz     :     0.033051
      dx2y2   :     0.022232
      dxy     :     0.031839
 73 O s       :     3.182129  s :     3.182129
      pz      :     1.553265  p :     4.392472
      px      :     1.346536
      py      :     1.492671
      dz2     :     0.017375  d :     0.106404
      dxz     :     0.023534
      dyz     :     0.021181
      dx2y2   :     0.007690
      dxy     :     0.036624
      f0      :     0.001964  f :     0.022051
      f+1     :     0.002728
      f-1     :     0.002322
      f+2     :     0.000502
      f-2     :     0.004507
      f+3     :     0.004822
      f-3     :     0.005207
 74 H s       :     0.614803  s :     0.614803
      pz      :     0.111734  p :     0.375011
      px      :     0.119245
      py      :     0.144032
      dz2     :     0.012666  d :     0.100951
      dxz     :     0.018509
      dyz     :     0.016397
      dx2y2   :     0.027936
      dxy     :     0.025443
 75 H s       :     0.611066  s :     0.611066
      pz      :     0.126397  p :     0.431582
      px      :     0.158449
      py      :     0.146736
      dz2     :     0.014403  d :     0.103329
      dxz     :     0.018699
      dyz     :     0.016238
      dx2y2   :     0.027880
      dxy     :     0.026109
 76 O s       :     3.229622  s :     3.229622
      pz      :     1.524880  p :     4.473909
      px      :     1.406444
      py      :     1.542585
      dz2     :     0.009212  d :     0.085881
      dxz     :     0.012943
      dyz     :     0.030632
      dx2y2   :     0.020623
      dxy     :     0.012471
      f0      :     0.001499  f :     0.018267
      f+1     :     0.001533
      f-1     :     0.002266
      f+2     :     0.003704
      f-2     :     0.002795
      f+3     :     0.002183
      f-3     :     0.004287
 77 H s       :     0.605656  s :     0.605656
      pz      :     0.092581  p :     0.346957
      px      :     0.150873
      py      :     0.103503
      dz2     :     0.011692  d :     0.089953
      dxz     :     0.023406
      dyz     :     0.005171
      dx2y2   :     0.022652
      dxy     :     0.027033
 78 H s       :     0.602091  s :     0.602091
      pz      :     0.150679  p :     0.412341
      px      :     0.089035
      py      :     0.172627
      dz2     :     0.025189  d :     0.095012
      dxz     :     0.012482
      dyz     :     0.024552
      dx2y2   :     0.018078
      dxy     :     0.014711
 79 O s       :     3.176938  s :     3.176938
      pz      :     1.419280  p :     4.463649
      px      :     1.418665
      py      :     1.625704
      dz2     :     0.033207  d :     0.083820
      dxz     :     0.010224
      dyz     :     0.014971
      dx2y2   :     0.017397
      dxy     :     0.008022
      f0      :     0.005383  f :     0.016430
      f+1     :     0.003245
      f-1     :     0.002221
      f+2     :     0.001227
      f-2     :     0.000272
      f+3     :     0.002857
      f-3     :     0.001224
 80 H s       :     0.619620  s :     0.619620
      pz      :     0.084708  p :     0.374068
      px      :     0.174702
      py      :     0.114658
      dz2     :     0.011201  d :     0.098976
      dxz     :     0.025793
      dyz     :     0.002286
      dx2y2   :     0.026672
      dxy     :     0.033023
 81 H s       :     0.634860  s :     0.634860
      pz      :     0.194646  p :     0.424915
      px      :     0.095434
      py      :     0.134835
      dz2     :     0.038038  d :     0.110790
      dxz     :     0.029681
      dyz     :     0.037274
      dx2y2   :     0.003270
      dxy     :     0.002527
 82 O s       :     3.237210  s :     3.237210
      pz      :     1.402628  p :     4.525861
      px      :     1.696701
      py      :     1.426532
      dz2     :     0.037905  d :     0.071779
      dxz     :     0.003654
      dyz     :     0.005887
      dx2y2   :     0.022421
      dxy     :     0.001912
      f0      :     0.006834  f :     0.017123
      f+1     :     0.001233
      f-1     :     0.003910
      f+2     :     0.000751
      f-2     :     0.000049
      f+3     :     0.001224
      f-3     :     0.003121
 83 H s       :     0.621247  s :     0.621247
      pz      :     0.085965  p :     0.383708
      px      :     0.116641
      py      :     0.181102
      dz2     :     0.010626  d :     0.101054
      dxz     :     0.001001
      dyz     :     0.027717
      dx2y2   :     0.026551
      dxy     :     0.035159
 84 H s       :     0.601559  s :     0.601559
      pz      :     0.197192  p :     0.374754
      px      :     0.102942
      py      :     0.074621
      dz2     :     0.032064  d :     0.085590
      dxz     :     0.028395
      dyz     :     0.023188
      dx2y2   :     0.001043
      dxy     :     0.000900
 85 O s       :     3.198446  s :     3.198446
      pz      :     1.428654  p :     4.460024
      px      :     1.603022
      py      :     1.428348
      dz2     :     0.030308  d :     0.063835
      dxz     :     0.006331
      dyz     :     0.003311
      dx2y2   :     0.013777
      dxy     :     0.010109
      f0      :     0.006141  f :     0.016841
      f+1     :     0.001737
      f-1     :     0.003858
      f+2     :     0.000736
      f-2     :     0.000087
      f+3     :     0.002797
      f-3     :     0.001485
 86 H s       :     0.620680  s :     0.620680
      pz      :     0.177638  p :     0.383917
      px      :     0.114418
      py      :     0.091862
      dz2     :     0.035818  d :     0.101757
      dxz     :     0.033211
      dyz     :     0.028306
      dx2y2   :     0.002333
      dxy     :     0.002089
 87 H s       :     0.625060  s :     0.625060
      pz      :     0.094603  p :     0.393731
      px      :     0.125467
      py      :     0.173660
      dz2     :     0.009241  d :     0.104137
      dxz     :     0.004217
      dyz     :     0.027289
      dx2y2   :     0.031237
      dxy     :     0.032153
 88 O s       :     3.198544  s :     3.198544
      pz      :     1.391741  p :     4.550027
      px      :     1.517350
      py      :     1.640936
      dz2     :     0.017596  d :     0.075593
      dxz     :     0.022553
      dyz     :     0.018950
      dx2y2   :     0.011209
      dxy     :     0.005286
      f0      :     0.002974  f :     0.013998
      f+1     :     0.000286
      f-1     :     0.003992
      f+2     :     0.003594
      f-2     :     0.001140
      f+3     :     0.001540
      f-3     :     0.000472
 89 H s       :     0.613106  s :     0.613106
      pz      :     0.098688  p :     0.356946
      px      :     0.159124
      py      :     0.099135
      dz2     :     0.018811  d :     0.092841
      dxz     :     0.023554
      dyz     :     0.010047
      dx2y2   :     0.019115
      dxy     :     0.021314
 90 H s       :     0.612882  s :     0.612882
      pz      :     0.217289  p :     0.461782
      px      :     0.095630
      py      :     0.148864
      dz2     :     0.031853  d :     0.099624
      dxz     :     0.024244
      dyz     :     0.030235
      dx2y2   :     0.007378
      dxy     :     0.005913
 91 O s       :     3.248528  s :     3.248528
      pz      :     1.530658  p :     4.508054
      px      :     1.591429
      py      :     1.385967
      dz2     :     0.013224  d :     0.063469
      dxz     :     0.011577
      dyz     :     0.013042
      dx2y2   :     0.007793
      dxy     :     0.017832
      f0      :     0.000147  f :     0.017978
      f+1     :     0.003776
      f-1     :     0.003551
      f+2     :     0.000976
      f-2     :     0.003614
      f+3     :     0.004858
      f-3     :     0.001056
 92 H s       :     0.619256  s :     0.619256
      pz      :     0.140085  p :     0.352005
      px      :     0.126436
      py      :     0.085483
      dz2     :     0.027309  d :     0.090524
      dxz     :     0.023068
      dyz     :     0.016135
      dx2y2   :     0.012659
      dxy     :     0.011352
 93 H s       :     0.621254  s :     0.621254
      pz      :     0.099406  p :     0.379382
      px      :     0.130898
      py      :     0.149078
      dz2     :     0.008812  d :     0.098208
      dxz     :     0.006032
      dyz     :     0.025445
      dx2y2   :     0.027775
      dxy     :     0.030145
 94 O s       :     3.190876  s :     3.190876
      pz      :     1.508428  p :     4.398048
      px      :     1.537591
      py      :     1.352030
      dz2     :     0.020425  d :     0.123206
      dxz     :     0.019269
      dyz     :     0.036812
      dx2y2   :     0.027068
      dxy     :     0.019632
      f0      :     0.002941  f :     0.021461
      f+1     :     0.003201
      f-1     :     0.004118
      f+2     :     0.003466
      f-2     :     0.003446
      f+3     :     0.001570
      f-3     :     0.002720
 95 H s       :     0.603736  s :     0.603736
      pz      :     0.118905  p :     0.361927
      px      :     0.101585
      py      :     0.141437
      dz2     :     0.013532  d :     0.097440
      dxz     :     0.007691
      dyz     :     0.029551
      dx2y2   :     0.021794
      dxy     :     0.024871
 96 H s       :     0.582887  s :     0.582887
      pz      :     0.229957  p :     0.470012
      px      :     0.124599
      py      :     0.115456
      dz2     :     0.028090  d :     0.093942
      dxz     :     0.021790
      dyz     :     0.020183
      dx2y2   :     0.013342
      dxy     :     0.010537
 97 O s       :     3.153736  s :     3.153736
      pz      :     1.295278  p :     4.385112
      px      :     1.599654
      py      :     1.490180
      dz2     :     0.019028  d :     0.112892
      dxz     :     0.019468
      dyz     :     0.038172
      dx2y2   :     0.024244
      dxy     :     0.011979
      f0      :     0.001286  f :     0.021517
      f+1     :     0.003402
      f-1     :     0.006717
      f+2     :     0.001510
      f-2     :     0.005350
      f+3     :     0.000652
      f-3     :     0.002601
 98 H s       :     0.629399  s :     0.629399
      pz      :     0.133978  p :     0.407972
      px      :     0.140178
      py      :     0.133816
      dz2     :     0.029264  d :     0.111774
      dxz     :     0.028326
      dyz     :     0.029164
      dx2y2   :     0.013782
      dxy     :     0.011238
 99 H s       :     0.590912  s :     0.590912
      pz      :     0.141468  p :     0.451901
      px      :     0.140941
      py      :     0.169492
      dz2     :     0.023962  d :     0.098907
      dxz     :     0.021160
      dyz     :     0.023513
      dx2y2   :     0.015609
      dxy     :     0.014663
100 O s       :     3.189981  s :     3.189981
      pz      :     1.581943  p :     4.443105
      px      :     1.504078
      py      :     1.357084
      dz2     :     0.011902  d :     0.099657
      dxz     :     0.010880
      dyz     :     0.021346
      dx2y2   :     0.029108
      dxy     :     0.026419
      f0      :     0.001299  f :     0.019602
      f+1     :     0.002010
      f-1     :     0.002425
      f+2     :     0.000707
      f-2     :     0.004183
      f+3     :     0.007055
      f-3     :     0.001923
101 H s       :     0.603853  s :     0.603853
      pz      :     0.106101  p :     0.403227
      px      :     0.116028
      py      :     0.181098
      dz2     :     0.010495  d :     0.094953
      dxz     :     0.007892
      dyz     :     0.023287
      dx2y2   :     0.024061
      dxy     :     0.029217
102 H s       :     0.624588  s :     0.624588
      pz      :     0.133082  p :     0.368834
      px      :     0.131535
      py      :     0.104217
      dz2     :     0.023407  d :     0.097568
      dxz     :     0.018747
      dyz     :     0.016970
      dx2y2   :     0.018812
      dxy     :     0.019632
103 O s       :     3.146359  s :     3.146359
      pz      :     1.507762  p :     4.417494
      px      :     1.533174
      py      :     1.376558
      dz2     :     0.010458  d :     0.112036
      dxz     :     0.016605
      dyz     :     0.052684
      dx2y2   :     0.008656
      dxy     :     0.023633
      f0      :     0.002427  f :     0.019062
      f+1     :     0.001189
      f-1     :     0.004328
      f+2     :     0.002865
      f-2     :     0.005106
      f+3     :     0.000992
      f-3     :     0.002157
104 H s       :     0.633076  s :     0.633076
      pz      :     0.172861  p :     0.435679
      px      :     0.118367
      py      :     0.144451
      dz2     :     0.028646  d :     0.109245
      dxz     :     0.017809
      dyz     :     0.026141
      dx2y2   :     0.017568
      dxy     :     0.019081
105 H s       :     0.605620  s :     0.605620
      pz      :     0.153789  p :     0.482999
      px      :     0.166119
      py      :     0.163092
      dz2     :     0.014693  d :     0.106010
      dxz     :     0.018068
      dyz     :     0.021981
      dx2y2   :     0.030656
      dxy     :     0.020611
106 O s       :     3.157563  s :     3.157563
      pz      :     1.585233  p :     4.373135
      px      :     1.301578
      py      :     1.486324
      dz2     :     0.016271  d :     0.115069
      dxz     :     0.015081
      dyz     :     0.018423
      dx2y2   :     0.036742
      dxy     :     0.028552
      f0      :     0.001977  f :     0.023917
      f+1     :     0.001716
      f-1     :     0.001905
      f+2     :     0.003209
      f-2     :     0.005201
      f+3     :     0.001676
      f-3     :     0.008233
107 H s       :     0.626870  s :     0.626870
      pz      :     0.141415  p :     0.383541
      px      :     0.110499
      py      :     0.131627
      dz2     :     0.023733  d :     0.104619
      dxz     :     0.020984
      dyz     :     0.016726
      dx2y2   :     0.021493
      dxy     :     0.021683
108 H s       :     0.589762  s :     0.589762
      pz      :     0.103590  p :     0.443800
      px      :     0.217854
      py      :     0.122356
      dz2     :     0.008700  d :     0.092889
      dxz     :     0.026711
      dyz     :     0.005468
      dx2y2   :     0.023820
      dxy     :     0.028190
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570 Q 
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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      6.1246     6.0000    -0.1246     3.4404     3.4404     0.0000
  1 H      0.7592     1.0000     0.2408     0.9871     0.9871     0.0000
  2 H      0.7438     1.0000     0.2562     0.9134     0.9134     0.0000
  3 C      6.5171     6.0000    -0.5171     3.8000     3.8000     0.0000
  4 H      0.8237     1.0000     0.1763     0.9316     0.9316     0.0000
  5 H      0.8501     1.0000     0.1499     1.0418     1.0418     0.0000
  6 C      5.6636     6.0000     0.3364     2.6510     2.6510     0.0000
  7 H      0.8732     1.0000     0.1268     1.0010     1.0010     0.0000
  8 H      0.7891     1.0000     0.2109     0.9474     0.9474     0.0000
  9 C      6.6150     6.0000    -0.6150     3.5484     3.5484     0.0000
 10 H      0.8126     1.0000     0.1874     0.9704     0.9704     0.0000
 11 H      0.7881     1.0000     0.2119     0.9521     0.9521     0.0000
 12 O      8.5473     8.0000    -0.5473     1.8057     1.8057     0.0000
 13 H      0.7635     1.0000     0.2365     1.0033     1.0033    -0.0000
 14 O      8.6446     8.0000    -0.6446     1.8713     1.8713    -0.0000
 15 H      0.7771     1.0000     0.2229     0.9439     0.9439    -0.0000
 16 O      8.6218     8.0000    -0.6218     1.8629     1.8629    -0.0000
 17 H      0.7107     1.0000     0.2893     0.9466     0.9466    -0.0000
 18 H      0.6755     1.0000     0.3245     0.9297     0.9297    -0.0000
 19 O      8.4855     8.0000    -0.4855     1.9719     1.9719    -0.0000
 20 H      0.7472     1.0000     0.2528     0.9670     0.9670    -0.0000
 21 H      0.7623     1.0000     0.2377     0.9818     0.9818    -0.0000
 22 O      8.5640     8.0000    -0.5640     2.0064     2.0064    -0.0000
 23 H      0.7202     1.0000     0.2798     0.9220     0.9220     0.0000
 24 H      0.7495     1.0000     0.2505     0.9566     0.9566     0.0000
 25 O      8.4920     8.0000    -0.4920     1.9313     1.9313    -0.0000
 26 H      0.7953     1.0000     0.2047     1.0173     1.0173    -0.0000
 27 H      0.7057     1.0000     0.2943     0.9286     0.9286    -0.0000
 28 O      8.5882     8.0000    -0.5882     1.8502     1.8502    -0.0000
 29 H      0.6846     1.0000     0.3154     0.9279     0.9279     0.0000
 30 H      0.7456     1.0000     0.2544     0.9747     0.9747    -0.0000
 31 O      8.5113     8.0000    -0.5113     1.9458     1.9458    -0.0000
 32 H      0.7160     1.0000     0.2840     0.9987     0.9987     0.0000
 33 H      0.7780     1.0000     0.2220     1.0235     1.0235     0.0000
 34 O      8.5766     8.0000    -0.5766     1.8932     1.8932    -0.0000
 35 H      0.7302     1.0000     0.2698     0.9651     0.9651     0.0000
 36 H      0.6814     1.0000     0.3186     0.9295     0.9295    -0.0000
 37 O      8.6231     8.0000    -0.6231     1.8741     1.8741    -0.0000
 38 H      0.6878     1.0000     0.3122     0.9290     0.9290    -0.0000
 39 H      0.7055     1.0000     0.2945     0.9627     0.9627     0.0000
 40 O      8.5100     8.0000    -0.5100     1.9120     1.9120    -0.0000
 41 H      0.7477     1.0000     0.2523     0.9954     0.9954     0.0000
 42 H      0.7312     1.0000     0.2688     0.9796     0.9796    -0.0000
 43 O      8.5470     8.0000    -0.5470     1.8929     1.8929    -0.0000
 44 H      0.7163     1.0000     0.2837     0.9674     0.9674    -0.0000
 45 H      0.7686     1.0000     0.2314     1.0109     1.0109    -0.0000
 46 O      8.6888     8.0000    -0.6888     1.8052     1.8052    -0.0000
 47 H      0.6109     1.0000     0.3891     0.8581     0.8581     0.0000
 48 H      0.6770     1.0000     0.3230     0.9445     0.9445    -0.0000
 49 O      8.5842     8.0000    -0.5842     1.8392     1.8392    -0.0000
 50 H      0.7241     1.0000     0.2759     0.9588     0.9588     0.0000
 51 H      0.7112     1.0000     0.2888     0.9554     0.9554    -0.0000
 52 O      8.5802     8.0000    -0.5802     1.9554     1.9554    -0.0000
 53 H      0.7033     1.0000     0.2967     0.9319     0.9319    -0.0000
 54 H      0.6240     1.0000     0.3760     0.8790     0.8790    -0.0000
 55 O      8.5134     8.0000    -0.5134     1.9179     1.9179    -0.0000
 56 H      0.7289     1.0000     0.2711     0.9972     0.9972     0.0000
 57 H      0.7757     1.0000     0.2243     1.0122     1.0122    -0.0000
 58 O      8.4955     8.0000    -0.4955     1.9139     1.9139    -0.0000
 59 H      0.7944     1.0000     0.2056     1.0062     1.0062     0.0000
 60 H      0.7095     1.0000     0.2905     0.9680     0.9680    -0.0000
 61 O      8.6122     8.0000    -0.6122     1.9092     1.9092    -0.0000
 62 H      0.6472     1.0000     0.3528     0.8492     0.8492     0.0000
 63 H      0.7260     1.0000     0.2740     0.9383     0.9383     0.0000
 64 O      8.5538     8.0000    -0.5538     1.9624     1.9624    -0.0000
 65 H      0.7003     1.0000     0.2997     0.9425     0.9425    -0.0000
 66 H      0.7286     1.0000     0.2714     0.9616     0.9616    -0.0000
 67 O      8.6308     8.0000    -0.6308     1.8414     1.8414    -0.0000
 68 H      0.6935     1.0000     0.3065     0.9706     0.9706    -0.0000
 69 H      0.6823     1.0000     0.3177     0.9143     0.9143    -0.0000
 70 O      8.6284     8.0000    -0.6284     1.8530     1.8530    -0.0000
 71 H      0.6578     1.0000     0.3422     0.8889     0.8889    -0.0000
 72 H      0.7084     1.0000     0.2916     0.9539     0.9539    -0.0000
 73 O      8.5843     8.0000    -0.5843     1.8992     1.8992    -0.0000
 74 H      0.6847     1.0000     0.3153     0.9103     0.9103    -0.0000
 75 H      0.7051     1.0000     0.2949     0.9347     0.9347     0.0000
 76 O      8.6541     8.0000    -0.6541     1.9031     1.9031     0.0000
 77 H      0.6670     1.0000     0.3330     0.9088     0.9088     0.0000
 78 H      0.6886     1.0000     0.3114     0.9136     0.9136    -0.0000
 79 O      8.5070     8.0000    -0.5070     1.9197     1.9197     0.0000
 80 H      0.7071     1.0000     0.2929     0.9456     0.9456    -0.0000
 81 H      0.7885     1.0000     0.2115     1.0241     1.0241     0.0000
 82 O      8.7298     8.0000    -0.7298     1.7397     1.7397    -0.0000
 83 H      0.6469     1.0000     0.3531     0.8763     0.8763     0.0000
 84 H      0.6448     1.0000     0.3552     0.8923     0.8923    -0.0000
 85 O      8.5930     8.0000    -0.5930     1.9460     1.9460     0.0000
 86 H      0.6928     1.0000     0.3072     0.9509     0.9509    -0.0000
 87 H      0.6940     1.0000     0.3060     0.9499     0.9499     0.0000
 88 O      8.7595     8.0000    -0.7595     1.7914     1.7914     0.0000
 89 H      0.6300     1.0000     0.3700     0.8928     0.8928    -0.0000
 90 H      0.6167     1.0000     0.3833     0.8555     0.8555     0.0000
 91 O      8.5362     8.0000    -0.5362     1.9226     1.9226     0.0000
 92 H      0.7375     1.0000     0.2625     0.9728     0.9728     0.0000
 93 H      0.7019     1.0000     0.2981     0.9511     0.9511    -0.0000
 94 O      8.6261     8.0000    -0.6261     1.9952     1.9952    -0.0000
 95 H      0.7142     1.0000     0.2858     0.9525     0.9525     0.0000
 96 H      0.6647     1.0000     0.3353     0.9415     0.9415     0.0000
 97 O      8.5010     8.0000    -0.5010     1.9993     1.9993     0.0000
 98 H      0.7866     1.0000     0.2134     0.9970     0.9970     0.0000
 99 H      0.7126     1.0000     0.2874     0.9385     0.9385    -0.0000
100 O      8.5104     8.0000    -0.5104     1.9231     1.9231    -0.0000
101 H      0.7412     1.0000     0.2588     0.9698     0.9698    -0.0000
102 H      0.7062     1.0000     0.2938     0.9425     0.9425    -0.0000
103 O      8.5122     8.0000    -0.5122     1.8727     1.8727     0.0000
104 H      0.7711     1.0000     0.2289     0.9506     0.9506    -0.0000
105 H      0.7483     1.0000     0.2517     1.0219     1.0219     0.0000
106 O      8.5743     8.0000    -0.5743     1.9582     1.9582    -0.0000
107 H      0.7620     1.0000     0.2380     0.9849     0.9849     0.0000
108 H      0.6369     1.0000     0.3631     0.8716     0.8716     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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 ) :   1.0093 B(  0-C ,  2-H ) :   0.9517 B(  0-C ,  3-C ) :   0.6732 
B(  0-C , 14-O ) :   0.6721 B(  3-C ,  4-H ) :   0.9779 B(  3-C ,  5-H ) :   1.1076 
B(  3-C ,  6-C ) :   0.7915 B(  3-C ,  9-C ) :   0.2665 B(  6-C ,  7-H ) :   0.9754 
B(  6-C ,  8-H ) :   0.9702 B(  6-C ,  9-C ) :   0.2149 B(  6-C , 10-H ) :  -0.1380 
B(  9-C , 10-H ) :   1.0954 B(  9-C , 11-H ) :   0.9970 B(  9-C , 12-O ) :   0.7175 
B( 12-O , 13-H ) :   0.9362 B( 12-O , 52-O ) :   0.1111 B( 14-O , 15-H ) :   0.9773 
B( 16-O , 17-H ) :   0.9039 B( 16-O , 18-H ) :   0.8517 B( 19-O , 20-H ) :   0.9431 
B( 19-O , 21-H ) :   0.9379 B( 22-O , 23-H ) :   0.9237 B( 22-O , 24-H ) :   0.9507 
B( 25-O , 26-H ) :   0.9680 B( 25-O , 27-H ) :   0.9166 B( 28-O , 29-H ) :   0.8795 
B( 28-O , 30-H ) :   0.9168 B( 31-O , 32-H ) :   0.9377 B( 31-O , 33-H ) :   1.0137 
B( 34-O , 35-H ) :   0.9564 B( 34-O , 36-H ) :   0.9234 B( 37-O , 38-H ) :   0.9263 
B( 37-O , 39-H ) :   0.9117 B( 40-O , 41-H ) :   0.9426 B( 40-O , 42-H ) :   0.9421 
B( 43-O , 44-H ) :   0.8961 B( 43-O , 45-H ) :   0.9821 B( 46-O , 47-H ) :   0.8418 
B( 46-O , 48-H ) :   0.9341 B( 49-O , 50-H ) :   0.9448 B( 49-O , 51-H ) :   0.8878 
B( 52-O , 53-H ) :   0.9364 B( 52-O , 54-H ) :   0.8774 B( 55-O , 56-H ) :   0.9397 
B( 55-O , 57-H ) :   0.9864 B( 58-O , 59-H ) :   0.9615 B( 58-O , 60-H ) :   0.9529 
B( 61-O , 62-H ) :   0.8294 B( 61-O , 63-H ) :   0.9273 B( 64-O , 65-H ) :   0.9389 
B( 64-O , 66-H ) :   0.9288 B( 67-O , 68-H ) :   0.8839 B( 67-O , 69-H ) :   0.9062 
B( 70-O , 71-H ) :   0.8606 B( 70-O , 72-H ) :   0.9433 B( 73-O , 74-H ) :   0.9137 
B( 73-O , 75-H ) :   0.8677 B( 76-O , 77-H ) :   0.9090 B( 76-O , 78-H ) :   0.8669 
B( 79-O , 80-H ) :   0.9388 B( 79-O , 81-H ) :   0.9718 B( 82-O , 83-H ) :   0.8709 
B( 82-O , 84-H ) :   0.8278 B( 85-O , 86-H ) :   0.9490 B( 85-O , 87-H ) :   0.9471 
B( 88-O , 89-H ) :   0.8784 B( 88-O , 90-H ) :   0.8189 B( 91-O , 92-H ) :   0.9513 
B( 91-O , 93-H ) :   0.9378 B( 94-O , 95-H ) :   0.9444 B( 94-O , 96-H ) :   0.9001 
B( 97-O , 98-H ) :   0.9883 B( 97-O , 99-H ) :   0.8967 B(100-O ,101-H ) :   0.9243 
B(100-O ,102-H ) :   0.9323 B(103-O ,104-H ) :   0.9208 B(103-O ,105-H ) :   0.9207 
B(106-O ,107-H ) :   0.9767 B(106-O ,108-H ) :   0.8200 

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

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

Total SCF time: 0 days 0 hours 11 min 14 sec 

Total time                  ....     674.386 sec
Sum of individual times     ....     655.477 sec  ( 97.2%)

Fock matrix formation       ....     584.540 sec  ( 86.7%)
  Split-RI-J                ....      47.151 sec  (  8.1% of F)
  Chain of spheres X        ....     496.238 sec  ( 84.9% of F)
  XC integration            ....      32.892 sec  (  5.6% of F)
    Basis function eval.    ....       5.903 sec  ( 17.9% of XC)
    Density eval.           ....      14.032 sec  ( 42.7% of XC)
    XC-Functional eval.     ....       0.294 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.275 sec  ( 25.2% of XC)
Diagonalization             ....      11.468 sec  (  1.7%)
Density matrix formation    ....       2.044 sec  (  0.3%)
Population analysis         ....       3.779 sec  (  0.6%)
Initial guess               ....       6.220 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.341 sec  (  1.8%)
SOSCF solution              ....      11.932 sec  (  1.8%)
Grid generation             ....      23.154 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1160.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2842.770439211127
-------------------------   --------------------



           ************************************************************
           *        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             ... 2710
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 ( 24.5 sec)
RI-J gradient            (SHARK) ... done ( 11.1 sec)
COSX-gradient                    ... done (146.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1521 FIXED CARTESIAN COORDINATES
   1   C   :   -0.009076288    0.014428848    0.016542270
   2   H   :    0.031035572   -0.003093919   -0.034612179
   3   H   :    0.003714021   -0.005985387    0.013330597
   4   C   :    0.027351528    0.003693890    0.009713322
   5   H   :    0.007481825   -0.001425724    0.014044293
   6   H   :   -0.011540717    0.005517647   -0.013875400
   7   C   :   -0.039982440   -0.044407264   -0.013866194
   8   H   :   -0.003452455    0.013252065   -0.017574323
   9   H   :    0.014608536   -0.010700040   -0.005646268
  10   C   :    0.021419570    0.007609585    0.034753370
  11   H   :   -0.005375653    0.002433816    0.001679108
  12   H   :    0.004037516    0.018877333    0.000216530
  13   O   :    0.020838248    0.008261293    0.006070135
  14   H   :   -0.021680888    0.007881097    0.006658229
  15   O   :   -0.020643565   -0.044334501    0.035272443
  16   H   :   -0.022645368    0.034831217   -0.042937985
  17   O   :    0.003434258    0.017530711    0.020330126
  18   H   :    0.003717241   -0.013206452   -0.006935956
  19   H   :   -0.003873404   -0.005373926   -0.018658024
  20   O   :    0.021060972    0.009702844   -0.011075889
  21   H   :   -0.021860825   -0.003940264    0.011573477
  22   H   :    0.000431642   -0.001238588    0.003679335
  23   O   :    0.003132332    0.028957242   -0.006351518
  24   H   :    0.011976868   -0.010140289    0.006481788
  25   H   :   -0.013932907   -0.012688196    0.005026502
  26   O   :    0.002920344   -0.002057209   -0.002073717
  27   H   :    0.010044563   -0.015124449   -0.002624881
  28   H   :   -0.006575217    0.017758953   -0.000143336
  29   O   :    0.009685826    0.008008696    0.030429536
  30   H   :    0.008602918    0.001152596   -0.017981085
  31   H   :   -0.015419691   -0.013760336   -0.013413089
  32   O   :    0.009715807   -0.050534933    0.010290053
  33   H   :   -0.005450761    0.004734252    0.000899156
  34   H   :   -0.002885527    0.034026431   -0.006945175
  35   O   :   -0.012638219   -0.006644001   -0.000489921
  36   H   :    0.008591513    0.007562835    0.008410400
  37   H   :   -0.002033213   -0.006870804   -0.005927968
  38   O   :    0.011555679    0.013125097   -0.002293531
  39   H   :    0.005457794    0.001487395    0.012916248
  40   H   :   -0.012650872   -0.006061472   -0.008817480
  41   O   :   -0.002977516   -0.003318798    0.016456370
  42   H   :    0.000500943   -0.009591790    0.002025152
  43   H   :   -0.001854413    0.016792297   -0.010344648
  44   O   :   -0.041546464   -0.012330769    0.014903187
  45   H   :    0.041165971    0.002594207   -0.000328118
  46   H   :   -0.002002405    0.003434765   -0.006018541
  47   O   :    0.039855464    0.006054294    0.008296930
  48   H   :   -0.015115518   -0.007261362    0.014272151
  49   H   :   -0.004145124   -0.003606088   -0.021512098
  50   O   :    0.012553218    0.001368190    0.006595157
  51   H   :   -0.007622337    0.024570320   -0.008421679
  52   H   :    0.001531008   -0.020272112   -0.006307290
  53   O   :    0.026348492    0.029919781   -0.020500208
  54   H   :   -0.001318086   -0.005360520    0.031966602
  55   H   :   -0.002521488   -0.013187657    0.002146126
  56   O   :    0.006078538   -0.003387328    0.000844472
  57   H   :   -0.012468445   -0.001207585   -0.004640461
  58   H   :   -0.002911721    0.009892249    0.007075119
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 336   Q   :   -0.215988263   -0.177673859    0.037700719
 337   Q   :    0.139550163    0.056163590    0.167826948
 338   Q   :   -0.154078543   -0.190057958   -0.112175807
 339   Q   :    0.005615870    0.261881720   -0.052511169
 340   Q   :    0.148128019   -0.068514454    0.160604845
 341   Q   :   -0.004403449   -0.230984032    0.107376147
 342   Q   :   -0.169132270    0.195499815    0.061371183
 343   Q   :    0.164134426    0.026564652   -0.164619606
 344   Q   :    0.030788531   -0.196002166   -0.231350502
 345   Q   :    0.056438807   -0.092267393    0.288018194
 346   Q   :   -0.071919348    0.284234926   -0.051423657
 347   Q   :   -0.011995221   -0.268196591    0.105257799
 348   Q   :    0.194079837    0.140138733   -0.073915554
 349   Q   :   -0.190730026    0.129896592   -0.041490978
 350   Q   :   -0.132893607    0.269841000    0.022094025
 351   Q   :   -0.141643257   -0.239183013   -0.068172356
 352   Q   :    0.271890868   -0.027490788    0.049746404
 353   Q   :   -0.042975146   -0.042302217   -0.263956222
 354   Q   :    0.174651926    0.207414758    0.122236700
 355   Q   :   -0.131389003   -0.164215923    0.154178133
 356   Q   :    0.059524683    0.261419167   -0.115953024
 357   Q   :   -0.105564876   -0.196533032   -0.163949648
 358   Q   :    0.043618910   -0.062280004    0.273009103
 359   Q   :    0.289819659    0.016747161    0.038852873
 360   Q   :   -0.141815660    0.047900863   -0.235553167
 361   Q   :   -0.149954177   -0.066722690    0.199848785
 362   Q   :    0.113297048   -0.231890814    0.099229884
 363   Q   :   -0.311317683    0.047307523    0.007135184
 364   Q   :    0.195091176    0.179503732   -0.100162997
 365   Q   :    0.215262441   -0.156789066   -0.077389858
 366   Q   :   -0.296309380   -0.050264505   -0.046882331
 367   Q   :    0.081023056    0.202066547    0.128936224
 368   Q   :   -0.018335185   -0.170407513   -0.186476374
 369   Q   :   -0.047169785   -0.011589164    0.289760922
 370   Q   :    0.062486007    0.185929082   -0.096435324
 371   Q   :    0.170570802   -0.133767518   -0.171823948
 372   Q   :   -0.290579612   -0.020668603    0.003816884
 373   Q   :    0.117572361    0.154766094    0.167266860
 374   Q   :    0.220050351   -0.119550363   -0.103108887
 375   Q   :   -0.203053643   -0.128746163    0.142283761
 376   Q   :   -0.010883199    0.248023245   -0.050732073
 377   Q   :   -0.100513282   -0.230287896    0.133926676
 378   Q   :   -0.141551785    0.156442527   -0.177477999
 379   Q   :    0.228845335    0.070327124    0.044516628
 380   Q   :   -0.017949147    0.223931756    0.191583408
 381   Q   :    0.194551305   -0.208550368    0.028921642
 382   Q   :   -0.181703723   -0.010174876   -0.219966425
 383   Q   :    0.226855176   -0.158412263   -0.081413852
 384   Q   :   -0.068767977    0.071993631    0.276492776
 385   Q   :   -0.148229869    0.086700747   -0.194203043
 386   Q   :    0.059694681    0.163811962    0.181515072
 387   Q   :   -0.252204785   -0.125141551   -0.051011559
 388   Q   :    0.199807837   -0.043351133   -0.126525427
 389   Q   :   -0.093383119   -0.126644347   -0.193584987
 390   Q   :   -0.045129345   -0.021686102    0.251101855
 391   Q   :    0.131189406    0.144865057   -0.053099328
 392   Q   :   -0.219255027   -0.002425104   -0.138613447
 393   Q   :    0.136292850   -0.238669559    0.111344424
 394   Q   :    0.086528717    0.232576889    0.029605970
 395   Q   :    0.236131731   -0.156296263   -0.106598601
 396   Q   :   -0.000624810    0.302788371    0.025705669
 397   Q   :   -0.232397864   -0.148008804    0.083328569
 398   Q   :    0.228197001   -0.068271464   -0.163808002
 399   Q   :   -0.273204256   -0.135646883   -0.010901194
 400   Q   :    0.040178019    0.201553493    0.164213949
 401   Q   :    0.235427507    0.103236001   -0.102985375
 402   Q   :   -0.060094984   -0.306193931   -0.027794559
 403   Q   :   -0.181645386    0.191003436    0.129268313
 404   Q   :   -0.089821132    0.091537900   -0.212563883
 405   Q   :    0.043401346    0.125329394    0.257792257
 406   Q   :    0.050265618   -0.219767317   -0.030306380
 407   Q   :   -0.222951759    0.113320044   -0.084855997
 408   Q   :    0.037345902   -0.103377564    0.278866264
 409   Q   :    0.189386547   -0.008534387   -0.181111843
 410   Q   :   -0.038885225    0.247137387   -0.022924305
 411   Q   :   -0.113401004   -0.195806029   -0.103620313
 412   Q   :    0.141431292   -0.049883499    0.123469108
 413   Q   :   -0.162566687    0.194830204   -0.073641587
 414   Q   :    0.270314352   -0.001226032    0.062174148
 415   Q   :   -0.100134992   -0.193287303    0.006804457
 416   Q   :   -0.154696755   -0.012469424   -0.254436096
 417   Q   :   -0.074016660    0.121582267    0.252569662
 418   Q   :    0.230724950   -0.111640846    0.002580760
 419   Q   :   -0.055609323   -0.010236354    0.278635736
 420   Q   :    0.272536447   -0.057088315   -0.105389519
 421   Q   :   -0.210502825    0.074584666   -0.176459296
 422   Q   :    0.280576947   -0.038784340   -0.025957306
 423   Q   :   -0.193037324   -0.164751509    0.155027838
 424   Q   :   -0.085166172    0.200562000   -0.135344542
 425   Q   :   -0.098220489   -0.209976374   -0.199163164
 426   Q   :   -0.044845406   -0.011572674    0.274625518
 427   Q   :    0.138660065    0.217507668   -0.077713136
 428   Q   :    0.091303510    0.225825131   -0.172111972
 429   Q   :   -0.018672537    0.007552402    0.294347203
 430   Q   :   -0.071620892   -0.227700052   -0.121395081
 431   Q   :    0.161316297    0.103953859    0.263330670
 432   Q   :    0.135218947   -0.143479973   -0.197132672
 433   Q   :   -0.292722902    0.050825703   -0.064065903
 434   Q   :   -0.012723993   -0.202107887    0.187841812
 435   Q   :   -0.180428320    0.098329474   -0.156081048
 436   Q   :    0.198392173    0.106604954   -0.027766421
 437   Q   :    0.234396115   -0.100613001    0.203321886
 438   Q   :   -0.200561551    0.189609140    0.140612412
 439   Q   :   -0.034395957   -0.085474615   -0.341137257
 440   Q   :   -0.227566593   -0.144863251    0.097827970
 441   Q   :    0.180154271   -0.109866073   -0.210949154
 442   Q   :    0.045685949    0.244080141    0.115554567
 443   Q   :    0.117096699    0.241450763   -0.050800520
 444   Q   :   -0.095486729   -0.108559740    0.262400390
 445   Q   :   -0.022633224   -0.132738036   -0.203765261
 446   Q   :   -0.210619124   -0.167763742    0.112707503
 447   Q   :    0.144508846    0.188152236    0.099183882
 448   Q   :    0.064846453   -0.032445326   -0.210837391
 449   Q   :    0.133100168   -0.033540812    0.194913490
 450   Q   :    0.011076004    0.226331408   -0.182621874
 451   Q   :   -0.143498412   -0.181707726   -0.022673980
 452   Q   :    0.149955127    0.240312715   -0.045381279
 453   Q   :   -0.138037626   -0.076271248    0.242879115
 454   Q   :    0.001056424   -0.162489928   -0.207588944
 455   Q   :    0.162856102   -0.170089911    0.171904605
 456   Q   :    0.128196444    0.252161333   -0.112667716
 457   Q   :   -0.289871133   -0.075099183   -0.067701351
 458   Q   :    0.063709456   -0.210537086    0.222047908
 459   Q   :   -0.179525575    0.204514093    0.041431571
 460   Q   :    0.108630968    0.006707062   -0.256872480
 461   Q   :    0.242885934   -0.008828115    0.196302106
 462   Q   :   -0.015954942    0.247434405   -0.197572747
 463   Q   :   -0.224254879   -0.227049373    0.002843195
 464   Q   :   -0.233451410    0.129950925   -0.060897929
 465   Q   :    0.222316308    0.090491542    0.160534485
 466   Q   :    0.015211099   -0.213419127   -0.093530885
 467   Q   :   -0.058923769    0.147733301   -0.270403838
 468   Q   :    0.137197480    0.127491240    0.214403308
 469   Q   :   -0.094575286   -0.286008114    0.052313227
 470   Q   :    0.045235455   -0.248654431    0.156082186
 471   Q   :   -0.058371332    0.259808367    0.131913428
 472   Q   :    0.019823538   -0.006557866   -0.281130682
 473   Q   :    0.031136431    0.037157709    0.266087523
 474   Q   :    0.156738369   -0.132369143   -0.190596283
 475   Q   :   -0.187615895    0.083908282   -0.085691543
 476   Q   :    0.220203630   -0.008044494    0.140348055
 477   Q   :   -0.209279453   -0.155644772    0.002570514
 478   Q   :   -0.000678405    0.163563602   -0.143886177
 479   Q   :    0.128460307   -0.001127238   -0.229406720
 480   Q   :   -0.251284677   -0.030954690    0.045824617
 481   Q   :    0.119639344    0.037186320    0.185850368
 482   Q   :   -0.192157002   -0.169580091    0.074087236
 483   Q   :    0.295772998   -0.039222944   -0.053325080
 484   Q   :   -0.091249644    0.223703078   -0.030416961
 485   Q   :    0.298001168   -0.065370664   -0.005889379
 486   Q   :   -0.118681480    0.161764839    0.191710722
 487   Q   :   -0.178463622   -0.108770683   -0.181095060
 488   Q   :   -0.127991063    0.030942858   -0.301645024
 489   Q   :    0.268261626    0.109852478    0.031719312
 490   Q   :   -0.141342604   -0.145717284    0.262597083
 491   Q   :   -0.051647543   -0.229549914   -0.140246767
 492   Q   :    0.083794861    0.229221509   -0.114786201
 493   Q   :   -0.047591217    0.000661476    0.258858755
 494   Q   :   -0.122417725    0.256694093    0.118845739
 495   Q   :    0.266316260   -0.104230946    0.044704564
 496   Q   :   -0.140364814   -0.141534740   -0.153381444
 497   Q   :   -0.195057582    0.081995497    0.175082525
 498   Q   :   -0.000783479   -0.266714202   -0.128403122
 499   Q   :    0.189050408    0.186326300   -0.049537980
 500   Q   :   -0.211990891   -0.146417893    0.120180846
 501   Q   :    0.309165941   -0.026664732    0.090853563
 502   Q   :   -0.096872869    0.181553969   -0.208206469
 503   Q   :   -0.200806769   -0.160754322    0.066422459
 504   Q   :    0.126788989    0.188924172    0.187076043
 505   Q   :    0.074344944   -0.019313650   -0.255248064
 506   Q   :    0.018811412    0.227334246   -0.108217450
 507   Q   :   -0.243514180   -0.131836806    0.064978626
 508   Q   :    0.220656510   -0.104627211    0.039589026
 509   Q   :   -0.131474545    0.215922939    0.028180655
 510   Q   :    0.107759614   -0.151323361    0.197329682
 511   Q   :    0.025597441   -0.068257392   -0.216181867
 512   Q   :    0.264938594   -0.020156971   -0.000804169
 513   Q   :   -0.155391470    0.199074539    0.159186104
 514   Q   :   -0.118651187   -0.181570865   -0.167105566
 515   Q   :   -0.273843556   -0.019892205    0.171455258
 516   Q   :    0.238023321    0.112513286    0.109642280
 517   Q   :    0.025782409   -0.087411538   -0.282175260
 518   Q   :   -0.093660429    0.309967468   -0.105507210
 519   Q   :    0.117554531   -0.011136484    0.264684187
 520   Q   :   -0.023448016   -0.298940357   -0.161333125
 521   Q   :    0.013997162    0.091831201   -0.231408898
 522   Q   :   -0.158110334   -0.257771714    0.066241918
 523   Q   :    0.154329441    0.165272074    0.175506865
 524   Q   :    0.002300932    0.269133697    0.043247085
 525   Q   :   -0.073554070   -0.217885222    0.205630440
 526   Q   :    0.079361771   -0.057177575   -0.245013740
 527   Q   :    0.233659888    0.041838813    0.130121659
 528   Q   :   -0.130730336    0.094724264   -0.207809132
 529   Q   :   -0.099937088   -0.125440142    0.079869602
 530   Q   :   -0.101075346   -0.099380586    0.222245352
 531   Q   :    0.081529769    0.238208049   -0.093332161
 532   Q   :    0.025433066   -0.136080084   -0.132398397
 533   Q   :    0.317550396    0.039084803    0.007237942
 534   Q   :   -0.142596290   -0.216688319   -0.136616683
 535   Q   :   -0.175977903    0.178429443    0.136157057
 536   Q   :   -0.210132233    0.152405915   -0.130537900
 537   Q   :    0.290231418    0.042960819   -0.138395839
 538   Q   :   -0.074574317   -0.196587920    0.274579813
 539   Q   :   -0.200915385    0.096851431    0.133012709
 540   Q   :    0.283921344    0.039700562    0.036728961
 541   Q   :   -0.075461871   -0.146379970   -0.172934621
 542   Q   :   -0.230567470   -0.154194422    0.097617773
 543   Q   :    0.267837541   -0.070140674    0.055938150
 544   Q   :   -0.038549258    0.219369434   -0.154169701
 545   Q   :   -0.055863039   -0.240435138   -0.138707225
 546   Q   :    0.218895695    0.103145210    0.114552015
 547   Q   :   -0.166704336    0.135829266    0.025948237
 548   Q   :   -0.279615631   -0.059538690   -0.025311856
 549   Q   :    0.191914444   -0.105585616    0.157635050
 550   Q   :    0.083585909    0.159162687   -0.125555592
 551   Q   :   -0.237704923   -0.182210684    0.008055364
 552   Q   :   -0.011397278    0.280944376   -0.012092541
 553   Q   :    0.249175745   -0.103454707    0.006093324
 554   Q   :    0.131546627    0.104101737   -0.188462233
 555   Q   :    0.063094390   -0.034133237    0.259813976
 556   Q   :   -0.194009181   -0.059844499   -0.074359174
 557   Q   :    0.247561584   -0.058249797   -0.167069097
 558   Q   :   -0.236473971    0.045362217   -0.126182381
 559   Q   :   -0.006330544    0.010098943    0.291318038
 560   Q   :    0.225174378    0.064573338   -0.165219119
 561   Q   :   -0.236219093   -0.118481434   -0.113591078
 562   Q   :    0.002187321    0.058097502    0.260786353
 563   Q   :    0.178442384    0.086339649    0.226945450
 564   Q   :   -0.257441488    0.127679757   -0.033644622
 565   Q   :    0.079852698   -0.209262319   -0.192305661
 566   Q   :    0.314519557   -0.077527874   -0.028931287
 567   Q   :   -0.095365811    0.084903256    0.257261863
 568   Q   :   -0.207935785   -0.014419643   -0.230524674
 569   Q   :   -0.001940019    0.180352814   -0.201022074
 570   Q   :   -0.106310029    0.025624013    0.232994133
 571   Q   :    0.121093051   -0.209148147   -0.026415121
 572   Q   :    0.170310814    0.139996591   -0.186781783
 573   Q   :   -0.126115018   -0.211720876   -0.016866987
 574   Q   :   -0.038730564    0.066855747    0.196918747
 575   Q   :   -0.016146453   -0.150956038    0.271463055
 576   Q   :    0.041652900   -0.115452848   -0.267377144
 577   Q   :   -0.026542391    0.266104705   -0.010498395
 578   Q   :    0.098969606   -0.220360449   -0.181491360
 579   Q   :    0.082539246    0.053015930    0.250061661
 580   Q   :   -0.182694327    0.155578475   -0.066058217
 581   Q   :   -0.215073735    0.163830584   -0.107882478
 582   Q   :    0.120327103   -0.227732399   -0.110749604
 583   Q   :    0.103246559    0.060805804    0.222294962
 584   Q   :   -0.036716619    0.073775089   -0.245460318
 585   Q   :    0.126437114   -0.210907377    0.093851603
 586   Q   :   -0.079687566    0.129438109    0.149409644
 587   Q   :    0.206440581    0.211786788    0.020578328
 588   Q   :    0.022020491   -0.241649685    0.141620133
 589   Q   :   -0.230252775    0.022389283   -0.161165700
 590   Q   :   -0.274366533    0.141783687    0.007596186
 591   Q   :    0.052358153   -0.267558487   -0.051284200
 592   Q   :    0.204983300    0.127011619    0.051265484
 593   Q   :    0.218613252   -0.156034580   -0.118317588
 594   Q   :   -0.248510566   -0.063743041   -0.001322552
 595   Q   :    0.032810834    0.208585738    0.119981232
 596   Q   :    0.187685592   -0.187796261    0.035836375
 597   Q   :   -0.221068545   -0.007720438   -0.199926615
 598   Q   :    0.031051022    0.202878175    0.157089086
 599   Q   :    0.133746815   -0.125126173    0.173600698
 600   Q   :    0.048760875    0.246697748   -0.124770110
 601   Q   :   -0.195373343   -0.117422460   -0.050815962
 602   Q   :    0.051461779    0.041496631   -0.234267073
 603   Q   :    0.001403667    0.122163533    0.209018149
 604   Q   :   -0.059216487   -0.153740168    0.024548151
 605   Q   :   -0.190631284   -0.166779165   -0.115785618
 606   Q   :   -0.048637805    0.205006144    0.176773926
 607   Q   :    0.235976671   -0.036776847   -0.067886356
 608   Q   :   -0.070767793   -0.031157789   -0.276827109
 609   Q   :    0.229865867    0.161278652    0.095228552
 610   Q   :   -0.154223072   -0.125498828    0.180249715
 611   Q   :    0.050210960   -0.119601956   -0.257733329
 612   Q   :   -0.178777670    0.203708010    0.029049641
 613   Q   :    0.136374544   -0.093497917    0.232705146
 614   Q   :    0.061028557   -0.115515844   -0.258199502
 615   Q   :   -0.039133291   -0.147099449    0.251915681
 616   Q   :   -0.020609856    0.260519321    0.002888479

Difference to translation invariance:
           :   -0.0001306143    0.0002477374    0.0005917909

Difference to rotation invariance:
           :    0.0047755042   -0.0172273463    0.0126218123

Norm of the cartesian gradient     ...    6.2750820797
RMS gradient                       ...    0.1459716199
MAX gradient                       ...    0.3411372569

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

Total SCF gradient time            ...      222.961 sec

One electron gradient       ....      24.537 sec  ( 11.0%)
RI-J Coulomb gradient       ....      11.090 sec  (  5.0%)
COSX gradient               ....     146.349 sec  ( 65.6%)
XC gradient                 ....      16.037 sec  (  7.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 841.2 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                                         ... final008.orca.gbw
Electron density                                ... final008.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.598014, 20.687373 20.958982)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.82143      -0.78884       0.17041
Nuclear contribution   :     -1.90495      -3.37244       1.04701
                        -----------------------------------------
Total Dipole Moment    :     -2.72637      -4.16128       1.21742
                        -----------------------------------------
Magnitude (a.u.)       :      5.12167
Magnitude (Debye)      :     13.01825



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001873     0.001406     0.001216 
Rotational constants in MHz :    56.142519    42.156829    36.453537 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -4.698002     2.039674     0.000595 
x,y,z [Debye]:   -11.941373     5.184441     0.001513 

 

Timings for individual modules:

Sum of individual times         ...      919.919 sec (=  15.332 min)
GTO integral calculation        ...       13.816 sec (=   0.230 min)   1.5 %
SCF iterations                  ...      678.869 sec (=  11.314 min)  73.8 %
SCF Gradient evaluation         ...      227.234 sec (=   3.787 min)  24.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 28 seconds 369 msec
