
                                 *****************
                                 * 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 = final069.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  12.92  10.38  10.73  #1
| 28>   H  13.71  9.77  10.99  #2
| 29>   H  13.29  11.39  10.52  #3
| 30>   C  12  10.46  11.99  #4
| 31>   H  11.55  9.43  12.1  #5
| 32>   H  12.64  10.62  12.85  #6
| 33>   C  10.89  11.49  11.97  #7
| 34>   H  11.21  12.45  11.59  #8
| 35>   H  10.52  11.66  12.96  #9
| 36>   C  9.75  11.06  11.04  #10
| 37>   H  9.28  10.08  11.36  #11
| 38>   H  10.13  11.06  10.02  #12
| 39>   O  8.65  12.04  11.16  #13
| 40>   H  8.17  12.03  12.05  #14
| 41>   O  12.32  9.85  9.63  #15
| 42>   H  12.93  9.98  8.92  #16
| 43>   O  6.72  8.84  12.02  #17
| 44>   H  6.2  9.57  11.5  #18
| 45>   H  6.05  8.3  12.51  #19
| 46>   O  13.85  9.74  7.11  #20
| 47>   H  14.75  10.13  7.32  #21
| 48>   H  13.33  10.5  6.89  #22
| 49>   O  12.73  6.61  11.9  #23
| 50>   H  12.6  5.75  12.34  #24
| 51>   H  12.08  6.74  11.18  #25
| 52>   O  5.6  10.93  10.35  #26
| 53>   H  5.07  10.59  9.61  #27
| 54>   H  6.23  11.57  9.95  #28
| 55>   O  14.79  7.65  8.35  #29
| 56>   H  14.76  7.81  9.3  #30
| 57>   H  14.26  8.23  7.77  #31
| 58>   O  12.64  4.25  13.44  #32
| 59>   H  13.33  4.29  14.12  #33
| 60>   H  12.67  3.39  12.99  #34
| 61>   O  15.18  8.97  4.52  #35
| 62>   H  15.21  8  4.35  #36
| 63>   H  14.66  9.18  5.34  #37
| 64>   O  10.05  5.86  13.28  #38
| 65>   H  10.7  6.45  12.88  #39
| 66>   H  10.43  5.01  13.55  #40
| 67>   O  6.95  11.16  13.97  #41
| 68>   H  6.73  10.43  13.46  #42
| 69>   H  6.08  11.25  14.39  #43
| 70>   O  7.73  10.22  8.03  #44
| 71>   H  8.09  9.8  7.21  #45
| 72>   H  8.3  11  8.02  #46
| 73>   O  9.17  12.61  7.9  #47
| 74>   H  8.96  13.51  7.55  #48
| 75>   H  9.11  12.69  8.81  #49
| 76>   O  8.44  8.25  9.73  #50
| 77>   H  8.02  8.14  10.54  #51
| 78>   H  8.21  9.11  9.32  #52
| 79>   O  5  9.71  7.65  #53
| 80>   H  5.91  10.14  7.86  #54
| 81>   H  4.96  8.82  7.99  #55
| 82>   O  10.75  14.06  14.19  #56
| 83>   H  11.08  14.63  14.89  #57
| 84>   H  9.8  13.94  14.45  #58
| 85>   O  3.88  10.45  12.74  #59
| 86>   H  3.35  9.7  12.61  #60
| 87>   H  4.23  10.74  11.85  #61
| 88>   O  12.42  11.04  15.55  #62
| 89>   H  13.2  11.59  15.62  #63
| 90>   H  11.67  11.67  15.33  #64
| 91>   O  6.19  13.18  8.67  #65
| 92>   H  6.1  12.97  7.73  #66
| 93>   H  6.61  14.04  8.91  #67
| 94>   O  16.34  9.82  12.12  #68
| 95>   H  17.26  9.55  12.02  #69
| 96>   H  16.17  10.21  12.94  #70
| 97>   O  3.42  13.11  9.81  #71
| 98>   H  3.35  13.19  10.8  #72
| 99>   H  4.33  13.07  9.6  #73
|100>   O  17.74  8.03  8.95  #74
|101>   H  16.95  8.44  8.66  #75
|102>   H  17.68  7.06  8.89  #76
|103>   O  5.1  6.93  13.61  #77
|104>   H  4.51  6.1  13.74  #78
|105>   H  5.9  6.73  14.08  #79
|106>   O  13.85  5.14  7.46  #80
|107>   H  14.05  6.04  7.71  #81
|108>   H  13.28  4.7  8.18  #82
|109>   O  8.05  13.83  14.37  #83
|110>   H  7.35  14.17  14.94  #84
|111>   H  7.7  12.97  14.25  #85
|112>   O  11.95  12.02  6.46  #86
|113>   H  11.32  12.16  7.22  #87
|114>   H  12.7  12.66  6.67  #88
|115>   O  16.85  5.47  9.57  #89
|116>   H  16.3  5.19  8.8  #90
|117>   H  16.2  5.99  10.18  #91
|118>   O  16.54  10.39  7.3  #92
|119>   H  17.22  9.78  6.93  #93
|120>   H  17.05  10.98  7.85  #94
|121>   O  11.04  7.27  9.96  #95
|122>   H  11.56  8.1  9.8  #96
|123>   H  10.08  7.54  9.81  #97
|124>   O  9.5  15.02  11.26  #98
|125>   H  9.51  14.14  11.66  #99
|126>   H  10.38  15.17  10.84  #100
|127>   O  15.24  7.48  11.31  #101
|128>   H  15.6  8.32  11.74  #102
|129>   H  14.3  7.26  11.53  #103
|130>   Q  0.6645  9.55$  19.57$  8.38$
|131>   Q  0.6645  9.43$  20.1$  9.87$
|132>   Q  -1.3290  9.33$  19.54$  9.23$
|133>   Q  0.6645  7.77$  17.14$  15.9$
|134>   Q  0.6645  6.99$  17.53$  17.19$
|135>   Q  -1.3290  7.25$  16.98$  16.56$
|136>   Q  0.6645  6$  19.02$  14.55$
|137>   Q  0.6645  5.5$  20.48$  14.94$
|138>   Q  -1.3290  6.07$  19.83$  14.87$
|139>   Q  0.6645  18.2$  14.1$  8.22$
|140>   Q  0.6645  18.65$  15.32$  9.04$
|141>   Q  -1.3290  18.36$  14.95$  8.38$
|142>   Q  0.6645  16.52$  2.53$  9.13$
|143>   Q  0.6645  17.18$  3.7$  9.94$
|144>   Q  -1.3290  16.89$  2.87$  9.82$
|145>   Q  0.6645  6.4$  10.05$  18.53$
|146>   Q  0.6645  6.9$  8.83$  19.15$
|147>   Q  -1.3290  6.41$  9.24$  18.63$
|148>   Q  0.6645  19.72$  3.2$  9.41$
|149>   Q  0.6645  19.92$  4.67$  9.58$
|150>   Q  -1.3290  20.02$  3.87$  9.8$
|151>   Q  0.6645  11.99$  16.39$  15.99$
|152>   Q  0.6645  10.71$  17.04$  15.27$
|153>   Q  -1.3290  11.25$  16.44$  15.56$
|154>   Q  0.6645  2.11$  14.24$  13.11$
|155>   Q  0.6645  0.81$  15.1$  12.9$
|156>   Q  -1.3290  1.43$  14.73$  13.36$
|157>   Q  0.6645  13.73$  17.25$  16.41$
|158>   Q  0.6645  12.98$  17.16$  17.8$
|159>   Q  -1.3290  13.57$  16.93$  17.19$
|160>   Q  0.6645  16.59$  11.63$  11.47$
|161>   Q  0.6645  17.04$  12.69$  12.49$
|162>   Q  -1.3290  16.82$  12.39$  11.72$
|163>   Q  0.6645  13.03$  7.27$  3.68$
|164>   Q  0.6645  12.19$  5.98$  3.76$
|165>   Q  -1.3290  12.82$  6.5$  4$
|166>   Q  0.6645  15.14$  15.24$  9.86$
|167>   Q  0.6645  15.11$  16.32$  8.89$
|168>   Q  -1.3290  14.83$  15.62$  9.19$
|169>   Q  0.6645  16.86$  6.26$  13.9$
|170>   Q  0.6645  15.76$  6.41$  12.88$
|171>   Q  -1.3290  16.12$  6.1$  13.57$
|172>   Q  0.6645  8.55$  16.36$  18.08$
|173>   Q  0.6645  9.03$  17.55$  18.9$
|174>   Q  -1.3290  8.91$  16.74$  18.74$
|175>   Q  0.6645  7.12$  9.19$  16.87$
|176>   Q  0.6645  7.74$  9.71$  15.45$
|177>   Q  -1.3290  7.56$  9.16$  16.1$
|178>   Q  0.6645  18.74$  12.82$  3.1$
|179>   Q  0.6645  19.74$  13.69$  3.94$
|180>   Q  -1.3290  19.32$  13.46$  3.24$
|181>   Q  0.6645  9.46$  21.95$  10.82$
|182>   Q  0.6645  8.66$  20.83$  11.46$
|183>   Q  -1.3290  9.4$  21.21$  11.23$
|184>   Q  0.6645  14.97$  5.84$  3.68$
|185>   Q  0.6645  16.45$  5.81$  4.19$
|186>   Q  -1.3290  15.8$  6.09$  3.7$
|187>   Q  0.6645  14.47$  12.92$  3.77$
|188>   Q  0.6645  15.36$  14.03$  4.14$
|189>   Q  -1.3290  14.71$  13.51$  4.26$
|190>   Q  0.6645  21.88$  7.21$  12.39$
|191>   Q  0.6645  20.51$  7.79$  12.17$
|192>   Q  -1.3290  21.09$  7.26$  12.53$
|193>   Q  0.6645  18.21$  12.64$  9.81$
|194>   Q  0.6645  19.2$  11.86$  8.95$
|195>   Q  -1.3290  18.49$  12.26$  9.1$
|196>   Q  0.6645  3.94$  6.23$  5.49$
|197>   Q  0.6645  2.93$  5.11$  5.16$
|198>   Q  -1.3290  3.35$  5.63$  5.67$
|199>   Q  0.6645  12.57$  2.89$  9.65$
|200>   Q  0.6645  11.29$  3.81$  9.65$
|201>   Q  -1.3290  12.02$  3.47$  9.34$
|202>   Q  0.6645  10.54$  3.81$  17.47$
|203>   Q  0.6645  12$  3.6$  17.49$
|204>   Q  -1.3290  11.31$  3.94$  17.2$
|205>   Q  0.6645  2.64$  11.7$  6.26$
|206>   Q  0.6645  2.77$  10.36$  5.64$
|207>   Q  -1.3290  2.59$  10.87$  6.28$
|208>   Q  0.6645  7.73$  4.96$  15.77$
|209>   Q  0.6645  8.07$  3.62$  15.15$
|210>   Q  -1.3290  7.67$  4.12$  15.71$
|211>   Q  0.6645  14.37$  18.94$  15.13$
|212>   Q  0.6645  12.99$  18.42$  14.44$
|213>   Q  -1.3290  13.74$  18.36$  14.9$
|214>   Q  0.6645  2.33$  13.95$  6.75$
|215>   Q  0.6645  3.57$  13.99$  5.75$
|216>   Q  -1.3290  2.88$  13.63$  6.17$
|217>   Q  0.6645  8.86$  5.2$  19.25$
|218>   Q  0.6645  9.74$  5.56$  20.39$
|219>   Q  -1.3290  9.01$  5.54$  19.99$
|220>   Q  0.6645  1.6$  15.62$  8.47$
|221>   Q  0.6645  2.16$  14.36$  9.16$
|222>   Q  -1.3290  1.6$  14.79$  8.7$
|223>   Q  0.6645  10.57$  19.11$  6.2$
|224>   Q  0.6645  9.13$  19.69$  6.33$
|225>   Q  -1.3290  9.93$  19.59$  6.51$
|226>   Q  0.6645  17.31$  7.03$  2.76$
|227>   Q  0.6645  18.07$  8.22$  2.82$
|228>   Q  -1.3290  18.02$  7.41$  2.69$
|229>   Q  0.6645  11.06$  14.22$  18.49$
|230>   Q  0.6645  11.56$  13.93$  19.86$
|231>   Q  -1.3290  11.66$  14.19$  19.06$
|232>   Q  0.6645  12.57$  9.86$  16.8$
|233>   Q  0.6645  12.57$  9.41$  18.33$
|234>   Q  -1.3290  12.61$  9.3$  17.47$
|235>   Q  0.6645  5.11$  11.61$  6.43$
|236>   Q  0.6645  6.38$  12.26$  5.62$
|237>   Q  -1.3290  5.72$  12.19$  6.2$
|238>   Q  0.6645  8.43$  12.26$  4.67$
|239>   Q  0.6645  7.49$  12.9$  3.78$
|240>   Q  -1.3290  7.84$  12.8$  4.5$
|241>   Q  0.6645  19.79$  13.33$  14.03$
|242>   Q  0.6645  18.67$  14.31$  14.32$
|243>   Q  -1.3290  19.09$  13.75$  13.84$
|244>   Q  0.6645  13.68$  11.43$  1.71$
|245>   Q  0.6645  14.28$  12.83$  1.57$
|246>   Q  -1.3290  14.22$  12.05$  1.84$
|247>   Q  0.6645  9.98$  9.95$  0.81$
|248>   Q  0.6645  10.18$  8.41$  1.06$
|249>   Q  -1.3290  9.73$  9.16$  1.01$
|250>   Q  0.6645  3.3$  9.28$  17.44$
|251>   Q  0.6645  4.34$  9.26$  18.46$
|252>   Q  -1.3290  3.59$  9.14$  18.19$
|253>   Q  0.6645  21.03$  8.87$  8.3$
|254>   Q  0.6645  22.37$  8.03$  8.76$
|255>   Q  -1.3290  21.58$  8.19$  8.4$
|256>   Q  0.6645  20.73$  10.41$  14.55$
|257>   Q  0.6645  22.04$  9.74$  14.41$
|258>   Q  -1.3290  21.55$  10.39$  14.35$
|259>   Q  0.6645  7.45$  16.59$  8.53$
|260>   Q  0.6645  6.5$  17$  7.23$
|261>   Q  -1.3290  7.25$  16.93$  7.75$
|262>   Q  0.6645  10.91$  18.45$  10.19$
|263>   Q  0.6645  11.68$  17.17$  10.62$
|264>   Q  -1.3290  11.48$  18.03$  10.63$
|265>   Q  0.6645  16.41$  8.64$  19.9$
|266>   Q  0.6645  16.38$  7.06$  19.52$
|267>   Q  -1.3290  16.5$  7.91$  19.42$
|268>   Q  0.6645  1.9$  7.82$  11.5$
|269>   Q  0.6645  2.97$  7.4$  12.52$
|270>   Q  -1.3290  2.27$  7.79$  12.28$
|271>   Q  0.6645  15.63$  15.5$  6.85$
|272>   Q  0.6645  16.89$  16.05$  7.24$
|273>   Q  -1.3290  16.18$  16.07$  6.81$
|274>   Q  0.6645  -0.28$  16.64$  10.46$
|275>   Q  0.6645  0.96$  15.83$  10.43$
|276>   Q  -1.3290  0.36$  16.25$  10.82$
|277>   Q  0.6645  19.04$  10.19$  18.74$
|278>   Q  0.6645  18.38$  8.73$  18.65$
|279>   Q  -1.3290  18.8$  9.43$  18.35$
|280>   Q  0.6645  20.43$  14$  10.35$
|281>   Q  0.6645  21.44$  13.82$  9.2$
|282>   Q  -1.3290  20.99$  13.59$  9.9$
|283>   Q  0.6645  9.66$  4.29$  10.96$
|284>   Q  0.6645  9.23$  4.29$  9.53$
|285>   Q  -1.3290  9.59$  3.97$  10.22$
|286>   Q  0.6645  1.24$  11.36$  16.96$
|287>   Q  0.6645  1.99$  12.83$  16.69$
|288>   Q  -1.3290  1.9$  11.97$  16.88$
|289>   Q  0.6645  12.82$  15.48$  9.61$
|290>   Q  0.6645  11.66$  15.8$  8.83$
|291>   Q  -1.3290  12.05$  15.63$  9.53$
|292>   Q  0.6645  10.37$  2.91$  13.9$
|293>   Q  0.6645  10.78$  3.58$  15.24$
|294>   Q  -1.3290  10.24$  3.24$  14.66$
|295>   Q  0.6645  2.11$  4.74$  8.85$
|296>   Q  0.6645  2.82$  4.81$  7.41$
|297>   Q  -1.3290  2.75$  4.7$  8.28$
|298>   Q  0.6645  17.27$  19.99$  11.61$
|299>   Q  0.6645  16.69$  18.71$  12.25$
|300>   Q  -1.3290  16.92$  19.22$  11.62$
|301>   Q  0.6645  19.38$  15.96$  11.51$
|302>   Q  0.6645  18.67$  14.61$  11.83$
|303>   Q  -1.3290  18.99$  15.21$  11.31$
|304>   Q  0.6645  9.89$  3.65$  5.68$
|305>   Q  0.6645  10.22$  2.08$  6.05$
|306>   Q  -1.3290  10.03$  2.79$  5.56$
|307>   Q  0.6645  4.14$  8.09$  14.85$
|308>   Q  0.6645  2.6$  8.46$  14.92$
|309>   Q  -1.3290  3.44$  8.45$  15.17$
|310>   Q  0.6645  20.77$  5.55$  13.86$
|311>   Q  0.6645  20.35$  5.69$  15.23$
|312>   Q  -1.3290  20.85$  5.43$  14.65$
|313>   Q  0.6645  8.49$  5.76$  5.48$
|314>   Q  0.6645  9.92$  5.95$  5.97$
|315>   Q  -1.3290  9.17$  5.54$  5.91$
|316>   Q  0.6645  3.99$  10.53$  15.07$
|317>   Q  0.6645  3.32$  11.55$  16.04$
|318>   Q  -1.3290  3.96$  11.2$  15.59$
|319>   Q  0.6645  9.61$  1.89$  15.69$
|320>   Q  0.6645  9.28$  1.39$  17.2$
|321>   Q  -1.3290  9.25$  1.38$  16.31$
|322>   Q  0.6645  16.95$  16.39$  15.15$
|323>   Q  0.6645  17.36$  15.67$  16.45$
|324>   Q  -1.3290  17.41$  15.89$  15.65$
|325>   Q  0.6645  12.55$  7.39$  17.09$
|326>   Q  0.6645  11.96$  5.98$  16.92$
|327>   Q  -1.3290  12.55$  6.53$  17.11$
|328>   Q  0.6645  6.66$  16.76$  10.42$
|329>   Q  0.6645  7.95$  15.81$  10.55$
|330>   Q  -1.3290  7.13$  16.05$  10.31$
|331>   Q  0.6645  17.69$  10.98$  2.45$
|332>   Q  0.6645  16.37$  11.7$  1.82$
|333>   Q  -1.3290  17.22$  11.56$  1.98$
|334>   Q  0.6645  3.25$  3.9$  10.73$
|335>   Q  0.6645  4.56$  3.94$  11.6$
|336>   Q  -1.3290  3.75$  3.68$  11.37$
|337>   Q  0.6645  2.25$  8.92$  9.6$
|338>   Q  0.6645  2.92$  7.57$  9.35$
|339>   Q  -1.3290  2.31$  8.06$  9.61$
|340>   Q  0.6645  16.74$  12.27$  20.72$
|341>   Q  0.6645  16.63$  13.76$  20.75$
|342>   Q  -1.3290  16.41$  12.99$  20.5$
|343>   Q  0.6645  15.14$  4.14$  7.33$
|344>   Q  0.6645  16.1$  2.91$  6.83$
|345>   Q  -1.3290  15.79$  3.56$  7.36$
|346>   Q  0.6645  8.26$  8.88$  2.61$
|347>   Q  0.6645  7.26$  7.79$  2.94$
|348>   Q  -1.3290  7.79$  8.43$  3.11$
|349>   Q  0.6645  20.83$  10.64$  9.42$
|350>   Q  0.6645  20.54$  10.94$  7.93$
|351>   Q  -1.3290  20.43$  10.54$  8.68$
|352>   Q  0.6645  5.77$  3.25$  7.64$
|353>   Q  0.6645  4.57$  3.75$  8.56$
|354>   Q  -1.3290  5.4$  3.46$  8.38$
|355>   Q  0.6645  8.64$  2.59$  18.58$
|356>   Q  0.6645  8.49$  3.46$  17.32$
|357>   Q  -1.3290  8.76$  3.29$  18.12$
|358>   Q  0.6645  15.11$  5.05$  15.05$
|359>   Q  0.6645  13.95$  5.41$  15.99$
|360>   Q  -1.3290  14.51$  4.9$  15.62$
|361>   Q  0.6645  9.32$  16.73$  12.16$
|362>   Q  0.6645  8.33$  17.68$  11.59$
|363>   Q  -1.3290  8.82$  17.4$  12.18$
|364>   Q  0.6645  15.97$  9.82$  15.61$
|365>   Q  0.6645  17.38$  10.35$  15.12$
|366>   Q  -1.3290  16.51$  10.29$  15.13$
|367>   Q  0.6645  7.15$  3.81$  6.34$
|368>   Q  0.6645  7.77$  2.44$  6.28$
|369>   Q  -1.3290  7.14$  2.99$  6.24$
|370>   Q  0.6645  3.02$  12.5$  18.47$
|371>   Q  0.6645  2.42$  13.17$  19.53$
|372>   Q  -1.3290  3.09$  12.95$  19.15$
|373>   Q  0.6645  2.66$  10.53$  8.42$
|374>   Q  0.6645  2.37$  11.56$  9.52$
|375>   Q  -1.3290  2.35$  10.8$  9.15$
|376>   Q  0.6645  15.84$  17.92$  6.03$
|377>   Q  0.6645  16.43$  19.31$  5.72$
|378>   Q  -1.3290  15.95$  18.65$  5.57$
|379>   Q  0.6645  7.2$  12.26$  18.68$
|380>   Q  0.6645  6.14$  12.54$  17.51$
|381>   Q  -1.3290  6.63$  12.07$  18.05$
|382>   Q  0.6645  5.12$  15.65$  5.91$
|383>   Q  0.6645  5.8$  14.37$  5.31$
|384>   Q  -1.3290  5.25$  15.04$  5.32$
|385>   Q  0.6645  17.11$  4.05$  13.63$
|386>   Q  0.6645  18.39$  3.1$  13.36$
|387>   Q  -1.3290  17.69$  3.41$  13.76$
|388>   Q  0.6645  12.4$  18.83$  6.47$
|389>   Q  0.6645  12.7$  18.26$  5.06$
|390>   Q  -1.3290  12.23$  18.37$  5.76$
|391>   Q  0.6645  16.75$  9.71$  4.13$
|392>   Q  0.6645  18.2$  10.2$  4.42$
|393>   Q  -1.3290  17.56$  9.88$  3.95$
|394>   Q  0.6645  17.42$  4.79$  6.35$
|395>   Q  0.6645  18.36$  4.79$  5.09$
|396>   Q  -1.3290  17.74$  5.06$  5.61$
|397>   Q  0.6645  13.88$  0.2$  12.82$
|398>   Q  0.6645  14$  1.32$  13.92$
|399>   Q  -1.3290  13.78$  0.97$  13.13$
|400>   Q  0.6645  6.68$  5.7$  4.23$
|401>   Q  0.6645  6.06$  7$  4.91$
|402>   Q  -1.3290  6.57$  6.32$  4.85$
|403>   Q  0.6645  15.4$  12.18$  15.37$
|404>   Q  0.6645  14.76$  12.88$  16.58$
|405>   Q  -1.3290  14.88$  12.69$  15.78$
|406>   Q  0.6645  15.15$  12.86$  18.88$
|407>   Q  0.6645  13.7$  13.35$  18.59$
|408>   Q  -1.3290  14.42$  12.89$  18.47$
|409>   Q  0.6645  11.4$  11.39$  0.87$
|410>   Q  0.6645  11.14$  11.17$  2.31$
|411>   Q  -1.3290  11.52$  11.05$  1.59$
|412>   Q  0.6645  20.74$  9.7$  3.7$
|413>   Q  0.6645  19.94$  9.16$  4.89$
|414>   Q  -1.3290  20.36$  9.73$  4.45$
|415>   Q  0.6645  5.07$  13.65$  19.26$
|416>   Q  0.6645  6.55$  14.13$  19.22$
|417>   Q  -1.3290  5.71$  14.23$  19.22$
|418>   Q  0.6645  4.61$  16.82$  8.09$
|419>   Q  0.6645  4.21$  17.59$  6.84$
|420>   Q  -1.3290  4.61$  16.98$  7.27$
|421>   Q  0.6645  13.17$  19.93$  12.24$
|422>   Q  0.6645  14.37$  20.2$  11.24$
|423>   Q  -1.3290  13.95$  20.24$  11.95$
|424>   Q  0.6645  8.89$  18.85$  15.21$
|425>   Q  0.6645  8.96$  17.88$  14.04$
|426>   Q  -1.3290  8.99$  18.1$  14.86$
|427>   Q  0.6645  14.44$  8.52$  16.91$
|428>   Q  0.6645  15.8$  8.52$  17.77$
|429>   Q  -1.3290  15.28$  8.57$  17.07$
|430>   Q  0.6645  11.03$  19.51$  13.52$
|431>   Q  0.6645  11.67$  18.7$  12.46$
|432>   Q  -1.3290  11.64$  19.09$  13.2$
|433>   Q  0.6645  9.29$  2.18$  9.75$
|434>   Q  0.6645  9.75$  1.01$  8.89$
|435>   Q  -1.3290  9.27$  1.37$  9.46$
|436>   Q  0.6645  8.3$  15.78$  6.71$
|437>   Q  0.6645  8.46$  14.54$  5.89$
|438>   Q  -1.3290  8.69$  15.06$  6.48$
|439>   Q  0.6645  3.64$  14.82$  17.38$
|440>   Q  0.6645  3.04$  15.43$  16.13$
|441>   Q  -1.3290  3.13$  14.82$  16.73$
|442>   Q  0.6645  10.78$  13.06$  21.65$
|443>   Q  0.6645  12.4$  13.03$  21.42$
|444>   Q  -1.3290  11.56$  12.76$  21.36$
|445>   Q  0.6645  13.17$  8.48$  22.29$
|446>   Q  0.6645  12.94$  9.29$  20.9$
|447>   Q  -1.3290  12.81$  8.72$  21.54$
|448>   Q  0.6645  14.16$  0.78$  7.43$
|449>   Q  0.6645  13.54$  1.55$  6.08$
|450>   Q  -1.3290  13.72$  0.91$  6.65$
|451>   Q  0.6645  7.94$  7.2$  20.44$
|452>   Q  0.6645  8.06$  8.4$  21.46$
|453>   Q  -1.3290  7.76$  7.97$  20.78$
|454>   Q  0.6645  7.01$  5.42$  10.13$
|455>   Q  0.6645  6.69$  5.75$  11.49$
|456>   Q  -1.3290  6.72$  5.94$  10.7$
|457>   Q  0.6645  12.88$  19.27$  9$
|458>   Q  0.6645  13.17$  20.62$  8.4$
|459>   Q  -1.3290  13.04$  19.79$  8.38$
|460>   Q  0.6645  11.91$  3.29$  5.31$
|461>   Q  0.6645  13.14$  4.04$  5.79$
|462>   Q  -1.3290  12.73$  3.48$  5.37$
|463>   Q  0.6645  14.61$  13.63$  6.34$
|464>   Q  0.6645  14.13$  14.29$  7.72$
|465>   Q  -1.3290  14.34$  13.65$  7.16$
|466>   Q  0.6645  14.56$  17.63$  3.44$
|467>   Q  0.6645  13.34$  16.82$  3.66$
|468>   Q  -1.3290  13.77$  17.52$  3.56$
|469>   Q  0.6645  3.26$  4.12$  13.28$
|470>   Q  0.6645  2.48$  4.5$  14.58$
|471>   Q  -1.3290  3.13$  4.53$  14.02$
|472>   Q  0.6645  20.51$  6.53$  7.99$
|473>   Q  0.6645  19.92$  5.75$  6.8$
|474>   Q  -1.3290  20.03$  5.92$  7.61$
|475>   Q  0.6645  11.6$  16.74$  6.7$
|476>   Q  0.6645  10.51$  15.5$  6.91$
|477>   Q  -1.3290  11.31$  15.9$  6.84$
|478>   Q  0.6645  13.49$  11.22$  19.44$
|479>   Q  0.6645  12.21$  11.22$  20.14$
|480>   Q  -1.3290  12.8$  10.85$  19.77$
|481>   Q  0.6645  4.83$  8.81$  5.91$
|482>   Q  0.6645  3.85$  8.55$  4.7$
|483>   Q  -1.3290  4.49$  8.39$  5.25$
|484>   Q  0.6645  6.05$  15.12$  11.64$
|485>   Q  0.6645  6.22$  14.76$  13.22$
|486>   Q  -1.3290  5.84$  15.03$  12.5$
|487>   Q  0.6645  8.1$  11.62$  16.84$
|488>   Q  0.6645  9.45$  10.89$  16.79$
|489>   Q  -1.3290  8.92$  11.54$  16.68$
|490>   Q  0.6645  14.9$  20.29$  13.73$
|491>   Q  0.6645  16.04$  20.96$  14.51$
|492>   Q  -1.3290  15.3$  20.56$  14.44$
|493>   Q  0.6645  17.43$  7.87$  15.65$
|494>   Q  0.6645  18.32$  6.58$  15.92$
|495>   Q  -1.3290  17.88$  7.16$  15.42$
|496>   Q  0.6645  2.26$  16.38$  14.42$
|497>   Q  0.6645  2.87$  17.58$  15.23$
|498>   Q  -1.3290  2.8$  16.77$  14.92$
|499>   Q  0.6645  5.91$  9.49$  3.28$
|500>   Q  0.6645  5.47$  9.03$  1.79$
|501>   Q  -1.3290  5.45$  9.48$  2.55$
|502>   Q  0.6645  4.24$  6.37$  8.4$
|503>   Q  0.6645  5.39$  6.86$  9.25$
|504>   Q  -1.3290  4.75$  6.96$  8.73$
|505>   Q  0.6645  4.18$  18.12$  9.91$
|506>   Q  0.6645  4.15$  16.69$  10.67$
|507>   Q  -1.3290  4.15$  17.24$  10.01$
|508>   Q  0.6645  6.03$  15.03$  16.2$
|509>   Q  0.6645  4.91$  13.95$  15.94$
|510>   Q  -1.3290  5.68$  14.25$  16.02$
|511>   Q  0.6645  16$  16.52$  12.61$
|512>   Q  0.6645  15.09$  17.11$  13.76$
|513>   Q  -1.3290  15.82$  16.96$  13.33$
|514>   Q  0.6645  12.01$  15.16$  5.2$
|515>   Q  0.6645  13.23$  14.51$  4.53$
|516>   Q  -1.3290  12.51$  14.98$  4.54$
|517>   Q  0.6645  0.3$  7.88$  15.83$
|518>   Q  0.6645  0.26$  7.27$  14.67$
|519>   Q  -1.3290  0.57$  7.83$  15.12$
|520>   Q  0.6645  8.31$  13.27$  20.53$
|521>   Q  0.6645  8.76$  13.69$  19.05$
|522>   Q  -1.3290  8.3$  13.28$  19.68$
|523>   Q  0.6645  12.42$  9.37$  2.16$
|524>   Q  0.6645  13.58$  9.46$  3.12$
|525>   Q  -1.3290  13.02$  9.04$  2.66$
|526>   Q  0.6645  15.04$  2.5$  10.6$
|527>   Q  0.6645  13.86$  1.78$  11.51$
|528>   Q  -1.3290  14.22$  2.27$  10.87$
|529>   Q  0.6645  20.46$  14.46$  5.77$
|530>   Q  0.6645  19.23$  14.86$  6.58$
|531>   Q  -1.3290  19.65$  14.72$  5.88$
|532>   Q  0.6645  8.6$  6.62$  14$
|533>   Q  0.6645  7.95$  7.55$  14.96$
|534>   Q  -1.3290  8.01$  6.83$  14.51$
|535>   Q  0.6645  21.21$  11.9$  10.93$
|536>   Q  0.6645  21.3$  10.87$  12.15$
|537>   Q  -1.3290  21.08$  11.15$  11.37$
|538>   Q  0.6645  11.14$  14.83$  3.18$
|539>   Q  0.6645  10.29$  15.64$  2.17$
|540>   Q  -1.3290  10.62$  14.94$  2.52$
|541>   Q  0.6645  16.37$  18.57$  9.85$
|542>   Q  0.6645  15.5$  19.21$  8.88$
|543>   Q  -1.3290  16.01$  18.65$  9.11$
|544>   Q  0.6645  17.14$  15.54$  4.94$
|545>   Q  0.6645  17.86$  14.76$  3.82$
|546>   Q  -1.3290  17.23$  15.19$  4.16$
|547>   Q  0.6645  6.63$  20.24$  7.77$
|548>   Q  0.6645  7.28$  18.9$  7.54$
|549>   Q  -1.3290  6.97$  19.63$  7.29$
|550>   Q  0.6645  9.86$  10.44$  4.85$
|551>   Q  0.6645  10.87$  11.56$  5.09$
|552>   Q  -1.3290  10.22$  11.18$  4.71$
|553>   Q  0.6645  4.78$  6.03$  18.18$
|554>   Q  0.6645  5.44$  7.06$  19$
|555>   Q  -1.3290  5.3$  6.29$  18.76$
|556>   Q  0.6645  19.01$  8.81$  15.2$
|557>   Q  0.6645  19.02$  9.65$  16.46$
|558>   Q  -1.3290  19.07$  9.52$  15.62$
|559>   Q  0.6645  15.32$  1.38$  16.18$
|560>   Q  0.6645  14.89$  2.82$  15.84$
|561>   Q  -1.3290  14.98$  1.99$  15.71$
|562>   Q  0.6645  22.5$  10.87$  6.59$
|563>   Q  0.6645  21.01$  10.67$  5.86$
|564>   Q  -1.3290  21.62$  11.01$  6.43$
|565>   Q  0.6645  6.03$  3.18$  12.94$
|566>   Q  0.6645  6.38$  4.43$  13.74$
|567>   Q  -1.3290  6.28$  3.96$  13.07$
|568>   Q  0.6645  15.49$  16.05$  19.67$
|569>   Q  0.6645  14$  15.61$  19.27$
|570>   Q  -1.3290  14.64$  15.96$  19.74$
|571>   Q  0.6645  10.82$  1.89$  11.46$
|572>   Q  0.6645  11.63$  1.37$  12.72$
|573>   Q  -1.3290  11.15$  1.89$  12.24$
|574>   Q  0.6645  11.76$  6.12$  7$
|575>   Q  0.6645  12.03$  6.8$  5.79$
|576>   Q  -1.3290  11.53$  6.63$  6.39$
|577>   Q  0.6645  19.66$  9.8$  11.3$
|578>   Q  0.6645  18.93$  8.6$  10.72$
|579>   Q  -1.3290  19.23$  9.07$  11.37$
|580>   Q  0.6645  3.3$  12.12$  12.93$
|581>   Q  0.6645  4.2$  13.39$  12.82$
|582>   Q  -1.3290  3.5$  12.9$  12.67$
|583>   Q  0.6645  16.04$  14.14$  11.45$
|584>   Q  0.6645  14.97$  14.88$  12.33$
|585>   Q  -1.3290  15.63$  14.81$  11.77$
|586>   Q  0.6645  9.39$  13.61$  16.83$
|587>   Q  0.6645  9.9$  15.06$  16.64$
|588>   Q  -1.3290  9.69$  14.37$  17.08$
|589>   Q  0.6645  18.76$  18.42$  11.59$
|590>   Q  0.6645  20.06$  18.5$  12.4$
|591>   Q  -1.3290  19.55$  18.21$  11.82$
|592>   Q  0.6645  6.74$  19.49$  10.3$
|593>   Q  0.6645  6.54$  19.35$  11.91$
|594>   Q  -1.3290  6.66$  19.08$  11.06$
|595>   Q  0.6645  12.2$  4$  2.78$
|596>   Q  0.6645  10.76$  3.81$  2.36$
|597>   Q  -1.3290  11.49$  4.2$  2.42$
|598>   Q  0.6645  18.61$  8.18$  7.05$
|599>   Q  0.6645  18.3$  7.5$  5.82$
|600>   Q  -1.3290  18.61$  8.09$  6.25$
|601>   Q  0.6645  13.18$  6.93$  20.3$
|602>   Q  0.6645  13.23$  6.34$  18.75$
|603>   Q  -1.3290  13.32$  6.34$  19.64$
|604>   Q  0.6645  4.24$  5.24$  15.97$
|605>   Q  0.6645  3.4$  6.67$  16.03$
|606>   Q  -1.3290  3.86$  5.97$  16.32$
|607>   Q  0.6645  12.78$  14.37$  13.44$
|608>   Q  0.6645  13.94$  14.02$  14.45$
|609>   Q  -1.3290  13.58$  14.36$  13.75$
|610>   Q  0.6645  4.43$  17.39$  14.38$
|611>   Q  0.6645  5.29$  16.82$  13.25$
|612>   Q  -1.3290  5.03$  17.41$  13.77$
|613>   Q  0.6645  8.71$  8.64$  4.85$
|614>   Q  0.6645  9.79$  8.35$  5.99$
|615>   Q  -1.3290  9.14$  8.78$  5.6$
|616>   Q  0.6645  4.14$  18.93$  12.39$
|617>   Q  0.6645  4.29$  20.06$  11.42$
|618>   Q  -1.3290  3.88$  19.57$  11.94$
|619>   Q  0.6645  8.19$  6.57$  8.98$
|620>   Q  0.6645  8.32$  5.56$  7.71$
|621>   Q  -1.3290  8.39$  5.82$  8.53$
|622>   Q  0.6645  12.06$  18$  20.06$
|623>   Q  0.6645  11.26$  16.91$  19.3$
|624>   Q  -1.3290  11.85$  17.49$  19.4$
|625>   Q  0.6645  6.11$  13.11$  2.14$
|626>   Q  0.6645  6.08$  11.5$  1.89$
|627>   Q  -1.3290  6.45$  12.3$  1.98$
|628>   Q  0.6645  0.43$  13.46$  14.67$
|629>   Q  0.6645  0.04$  12.04$  15.08$
|630>   Q  -1.3290  0.08$  12.9$  15.17$
|631> *
|632> 
|633>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.920000   10.380000   10.730000
  H     13.710000    9.770000   10.990000
  H     13.290000   11.390000   10.520000
  C     12.000000   10.460000   11.990000
  H     11.550000    9.430000   12.100000
  H     12.640000   10.620000   12.850000
  C     10.890000   11.490000   11.970000
  H     11.210000   12.450000   11.590000
  H     10.520000   11.660000   12.960000
  C      9.750000   11.060000   11.040000
  H      9.280000   10.080000   11.360000
  H     10.130000   11.060000   10.020000
  O      8.650000   12.040000   11.160000
  H      8.170000   12.030000   12.050000
  O     12.320000    9.850000    9.630000
  H     12.930000    9.980000    8.920000
  O      6.720000    8.840000   12.020000
  H      6.200000    9.570000   11.500000
  H      6.050000    8.300000   12.510000
  O     13.850000    9.740000    7.110000
  H     14.750000   10.130000    7.320000
  H     13.330000   10.500000    6.890000
  O     12.730000    6.610000   11.900000
  H     12.600000    5.750000   12.340000
  H     12.080000    6.740000   11.180000
  O      5.600000   10.930000   10.350000
  H      5.070000   10.590000    9.610000
  H      6.230000   11.570000    9.950000
  O     14.790000    7.650000    8.350000
  H     14.760000    7.810000    9.300000
  H     14.260000    8.230000    7.770000
  O     12.640000    4.250000   13.440000
  H     13.330000    4.290000   14.120000
  H     12.670000    3.390000   12.990000
  O     15.180000    8.970000    4.520000
  H     15.210000    8.000000    4.350000
  H     14.660000    9.180000    5.340000
  O     10.050000    5.860000   13.280000
  H     10.700000    6.450000   12.880000
  H     10.430000    5.010000   13.550000
  O      6.950000   11.160000   13.970000
  H      6.730000   10.430000   13.460000
  H      6.080000   11.250000   14.390000
  O      7.730000   10.220000    8.030000
  H      8.090000    9.800000    7.210000
  H      8.300000   11.000000    8.020000
  O      9.170000   12.610000    7.900000
  H      8.960000   13.510000    7.550000
  H      9.110000   12.690000    8.810000
  O      8.440000    8.250000    9.730000
  H      8.020000    8.140000   10.540000
  H      8.210000    9.110000    9.320000
  O      5.000000    9.710000    7.650000
  H      5.910000   10.140000    7.860000
  H      4.960000    8.820000    7.990000
  O     10.750000   14.060000   14.190000
  H     11.080000   14.630000   14.890000
  H      9.800000   13.940000   14.450000
  O      3.880000   10.450000   12.740000
  H      3.350000    9.700000   12.610000
  H      4.230000   10.740000   11.850000
  O     12.420000   11.040000   15.550000
  H     13.200000   11.590000   15.620000
  H     11.670000   11.670000   15.330000
  O      6.190000   13.180000    8.670000
  H      6.100000   12.970000    7.730000
  H      6.610000   14.040000    8.910000
  O     16.340000    9.820000   12.120000
  H     17.260000    9.550000   12.020000
  H     16.170000   10.210000   12.940000
  O      3.420000   13.110000    9.810000
  H      3.350000   13.190000   10.800000
  H      4.330000   13.070000    9.600000
  O     17.740000    8.030000    8.950000
  H     16.950000    8.440000    8.660000
  H     17.680000    7.060000    8.890000
  O      5.100000    6.930000   13.610000
  H      4.510000    6.100000   13.740000
  H      5.900000    6.730000   14.080000
  O     13.850000    5.140000    7.460000
  H     14.050000    6.040000    7.710000
  H     13.280000    4.700000    8.180000
  O      8.050000   13.830000   14.370000
  H      7.350000   14.170000   14.940000
  H      7.700000   12.970000   14.250000
  O     11.950000   12.020000    6.460000
  H     11.320000   12.160000    7.220000
  H     12.700000   12.660000    6.670000
  O     16.850000    5.470000    9.570000
  H     16.300000    5.190000    8.800000
  H     16.200000    5.990000   10.180000
  O     16.540000   10.390000    7.300000
  H     17.220000    9.780000    6.930000
  H     17.050000   10.980000    7.850000
  O     11.040000    7.270000    9.960000
  H     11.560000    8.100000    9.800000
  H     10.080000    7.540000    9.810000
  O      9.500000   15.020000   11.260000
  H      9.510000   14.140000   11.660000
  H     10.380000   15.170000   10.840000
  O     15.240000    7.480000   11.310000
  H     15.600000    8.320000   11.740000
  H     14.300000    7.260000   11.530000
  Q      9.550000   19.570000    8.380000
  Q      9.430000   20.100000    9.870000
  Q      9.330000   19.540000    9.230000
  Q      7.770000   17.140000   15.900000
  Q      6.990000   17.530000   17.190000
  Q      7.250000   16.980000   16.560000
  Q      6.000000   19.020000   14.550000
  Q      5.500000   20.480000   14.940000
  Q      6.070000   19.830000   14.870000
  Q     18.200000   14.100000    8.220000
  Q     18.650000   15.320000    9.040000
  Q     18.360000   14.950000    8.380000
  Q     16.520000    2.530000    9.130000
  Q     17.180000    3.700000    9.940000
  Q     16.890000    2.870000    9.820000
  Q      6.400000   10.050000   18.530000
  Q      6.900000    8.830000   19.150000
  Q      6.410000    9.240000   18.630000
  Q     19.720000    3.200000    9.410000
  Q     19.920000    4.670000    9.580000
  Q     20.020000    3.870000    9.800000
  Q     11.990000   16.390000   15.990000
  Q     10.710000   17.040000   15.270000
  Q     11.250000   16.440000   15.560000
  Q      2.110000   14.240000   13.110000
  Q      0.810000   15.100000   12.900000
  Q      1.430000   14.730000   13.360000
  Q     13.730000   17.250000   16.410000
  Q     12.980000   17.160000   17.800000
  Q     13.570000   16.930000   17.190000
  Q     16.590000   11.630000   11.470000
  Q     17.040000   12.690000   12.490000
  Q     16.820000   12.390000   11.720000
  Q     13.030000    7.270000    3.680000
  Q     12.190000    5.980000    3.760000
  Q     12.820000    6.500000    4.000000
  Q     15.140000   15.240000    9.860000
  Q     15.110000   16.320000    8.890000
  Q     14.830000   15.620000    9.190000
  Q     16.860000    6.260000   13.900000
  Q     15.760000    6.410000   12.880000
  Q     16.120000    6.100000   13.570000
  Q      8.550000   16.360000   18.080000
  Q      9.030000   17.550000   18.900000
  Q      8.910000   16.740000   18.740000
  Q      7.120000    9.190000   16.870000
  Q      7.740000    9.710000   15.450000
  Q      7.560000    9.160000   16.100000
  Q     18.740000   12.820000    3.100000
  Q     19.740000   13.690000    3.940000
  Q     19.320000   13.460000    3.240000
  Q      9.460000   21.950000   10.820000
  Q      8.660000   20.830000   11.460000
  Q      9.400000   21.210000   11.230000
  Q     14.970000    5.840000    3.680000
  Q     16.450000    5.810000    4.190000
  Q     15.800000    6.090000    3.700000
  Q     14.470000   12.920000    3.770000
  Q     15.360000   14.030000    4.140000
  Q     14.710000   13.510000    4.260000
  Q     21.880000    7.210000   12.390000
  Q     20.510000    7.790000   12.170000
  Q     21.090000    7.260000   12.530000
  Q     18.210000   12.640000    9.810000
  Q     19.200000   11.860000    8.950000
  Q     18.490000   12.260000    9.100000
  Q      3.940000    6.230000    5.490000
  Q      2.930000    5.110000    5.160000
  Q      3.350000    5.630000    5.670000
  Q     12.570000    2.890000    9.650000
  Q     11.290000    3.810000    9.650000
  Q     12.020000    3.470000    9.340000
  Q     10.540000    3.810000   17.470000
  Q     12.000000    3.600000   17.490000
  Q     11.310000    3.940000   17.200000
  Q      2.640000   11.700000    6.260000
  Q      2.770000   10.360000    5.640000
  Q      2.590000   10.870000    6.280000
  Q      7.730000    4.960000   15.770000
  Q      8.070000    3.620000   15.150000
  Q      7.670000    4.120000   15.710000
  Q     14.370000   18.940000   15.130000
  Q     12.990000   18.420000   14.440000
  Q     13.740000   18.360000   14.900000
  Q      2.330000   13.950000    6.750000
  Q      3.570000   13.990000    5.750000
  Q      2.880000   13.630000    6.170000
  Q      8.860000    5.200000   19.250000
  Q      9.740000    5.560000   20.390000
  Q      9.010000    5.540000   19.990000
  Q      1.600000   15.620000    8.470000
  Q      2.160000   14.360000    9.160000
  Q      1.600000   14.790000    8.700000
  Q     10.570000   19.110000    6.200000
  Q      9.130000   19.690000    6.330000
  Q      9.930000   19.590000    6.510000
  Q     17.310000    7.030000    2.760000
  Q     18.070000    8.220000    2.820000
  Q     18.020000    7.410000    2.690000
  Q     11.060000   14.220000   18.490000
  Q     11.560000   13.930000   19.860000
  Q     11.660000   14.190000   19.060000
  Q     12.570000    9.860000   16.800000
  Q     12.570000    9.410000   18.330000
  Q     12.610000    9.300000   17.470000
  Q      5.110000   11.610000    6.430000
  Q      6.380000   12.260000    5.620000
  Q      5.720000   12.190000    6.200000
  Q      8.430000   12.260000    4.670000
  Q      7.490000   12.900000    3.780000
  Q      7.840000   12.800000    4.500000
  Q     19.790000   13.330000   14.030000
  Q     18.670000   14.310000   14.320000
  Q     19.090000   13.750000   13.840000
  Q     13.680000   11.430000    1.710000
  Q     14.280000   12.830000    1.570000
  Q     14.220000   12.050000    1.840000
  Q      9.980000    9.950000    0.810000
  Q     10.180000    8.410000    1.060000
  Q      9.730000    9.160000    1.010000
  Q      3.300000    9.280000   17.440000
  Q      4.340000    9.260000   18.460000
  Q      3.590000    9.140000   18.190000
  Q     21.030000    8.870000    8.300000
  Q     22.370000    8.030000    8.760000
  Q     21.580000    8.190000    8.400000
  Q     20.730000   10.410000   14.550000
  Q     22.040000    9.740000   14.410000
  Q     21.550000   10.390000   14.350000
  Q      7.450000   16.590000    8.530000
  Q      6.500000   17.000000    7.230000
  Q      7.250000   16.930000    7.750000
  Q     10.910000   18.450000   10.190000
  Q     11.680000   17.170000   10.620000
  Q     11.480000   18.030000   10.630000
  Q     16.410000    8.640000   19.900000
  Q     16.380000    7.060000   19.520000
  Q     16.500000    7.910000   19.420000
  Q      1.900000    7.820000   11.500000
  Q      2.970000    7.400000   12.520000
  Q      2.270000    7.790000   12.280000
  Q     15.630000   15.500000    6.850000
  Q     16.890000   16.050000    7.240000
  Q     16.180000   16.070000    6.810000
  Q     -0.280000   16.640000   10.460000
  Q      0.960000   15.830000   10.430000
  Q      0.360000   16.250000   10.820000
  Q     19.040000   10.190000   18.740000
  Q     18.380000    8.730000   18.650000
  Q     18.800000    9.430000   18.350000
  Q     20.430000   14.000000   10.350000
  Q     21.440000   13.820000    9.200000
  Q     20.990000   13.590000    9.900000
  Q      9.660000    4.290000   10.960000
  Q      9.230000    4.290000    9.530000
  Q      9.590000    3.970000   10.220000
  Q      1.240000   11.360000   16.960000
  Q      1.990000   12.830000   16.690000
  Q      1.900000   11.970000   16.880000
  Q     12.820000   15.480000    9.610000
  Q     11.660000   15.800000    8.830000
  Q     12.050000   15.630000    9.530000
  Q     10.370000    2.910000   13.900000
  Q     10.780000    3.580000   15.240000
  Q     10.240000    3.240000   14.660000
  Q      2.110000    4.740000    8.850000
  Q      2.820000    4.810000    7.410000
  Q      2.750000    4.700000    8.280000
  Q     17.270000   19.990000   11.610000
  Q     16.690000   18.710000   12.250000
  Q     16.920000   19.220000   11.620000
  Q     19.380000   15.960000   11.510000
  Q     18.670000   14.610000   11.830000
  Q     18.990000   15.210000   11.310000
  Q      9.890000    3.650000    5.680000
  Q     10.220000    2.080000    6.050000
  Q     10.030000    2.790000    5.560000
  Q      4.140000    8.090000   14.850000
  Q      2.600000    8.460000   14.920000
  Q      3.440000    8.450000   15.170000
  Q     20.770000    5.550000   13.860000
  Q     20.350000    5.690000   15.230000
  Q     20.850000    5.430000   14.650000
  Q      8.490000    5.760000    5.480000
  Q      9.920000    5.950000    5.970000
  Q      9.170000    5.540000    5.910000
  Q      3.990000   10.530000   15.070000
  Q      3.320000   11.550000   16.040000
  Q      3.960000   11.200000   15.590000
  Q      9.610000    1.890000   15.690000
  Q      9.280000    1.390000   17.200000
  Q      9.250000    1.380000   16.310000
  Q     16.950000   16.390000   15.150000
  Q     17.360000   15.670000   16.450000
  Q     17.410000   15.890000   15.650000
  Q     12.550000    7.390000   17.090000
  Q     11.960000    5.980000   16.920000
  Q     12.550000    6.530000   17.110000
  Q      6.660000   16.760000   10.420000
  Q      7.950000   15.810000   10.550000
  Q      7.130000   16.050000   10.310000
  Q     17.690000   10.980000    2.450000
  Q     16.370000   11.700000    1.820000
  Q     17.220000   11.560000    1.980000
  Q      3.250000    3.900000   10.730000
  Q      4.560000    3.940000   11.600000
  Q      3.750000    3.680000   11.370000
  Q      2.250000    8.920000    9.600000
  Q      2.920000    7.570000    9.350000
  Q      2.310000    8.060000    9.610000
  Q     16.740000   12.270000   20.720000
  Q     16.630000   13.760000   20.750000
  Q     16.410000   12.990000   20.500000
  Q     15.140000    4.140000    7.330000
  Q     16.100000    2.910000    6.830000
  Q     15.790000    3.560000    7.360000
  Q      8.260000    8.880000    2.610000
  Q      7.260000    7.790000    2.940000
  Q      7.790000    8.430000    3.110000
  Q     20.830000   10.640000    9.420000
  Q     20.540000   10.940000    7.930000
  Q     20.430000   10.540000    8.680000
  Q      5.770000    3.250000    7.640000
  Q      4.570000    3.750000    8.560000
  Q      5.400000    3.460000    8.380000
  Q      8.640000    2.590000   18.580000
  Q      8.490000    3.460000   17.320000
  Q      8.760000    3.290000   18.120000
  Q     15.110000    5.050000   15.050000
  Q     13.950000    5.410000   15.990000
  Q     14.510000    4.900000   15.620000
  Q      9.320000   16.730000   12.160000
  Q      8.330000   17.680000   11.590000
  Q      8.820000   17.400000   12.180000
  Q     15.970000    9.820000   15.610000
  Q     17.380000   10.350000   15.120000
  Q     16.510000   10.290000   15.130000
  Q      7.150000    3.810000    6.340000
  Q      7.770000    2.440000    6.280000
  Q      7.140000    2.990000    6.240000
  Q      3.020000   12.500000   18.470000
  Q      2.420000   13.170000   19.530000
  Q      3.090000   12.950000   19.150000
  Q      2.660000   10.530000    8.420000
  Q      2.370000   11.560000    9.520000
  Q      2.350000   10.800000    9.150000
  Q     15.840000   17.920000    6.030000
  Q     16.430000   19.310000    5.720000
  Q     15.950000   18.650000    5.570000
  Q      7.200000   12.260000   18.680000
  Q      6.140000   12.540000   17.510000
  Q      6.630000   12.070000   18.050000
  Q      5.120000   15.650000    5.910000
  Q      5.800000   14.370000    5.310000
  Q      5.250000   15.040000    5.320000
  Q     17.110000    4.050000   13.630000
  Q     18.390000    3.100000   13.360000
  Q     17.690000    3.410000   13.760000
  Q     12.400000   18.830000    6.470000
  Q     12.700000   18.260000    5.060000
  Q     12.230000   18.370000    5.760000
  Q     16.750000    9.710000    4.130000
  Q     18.200000   10.200000    4.420000
  Q     17.560000    9.880000    3.950000
  Q     17.420000    4.790000    6.350000
  Q     18.360000    4.790000    5.090000
  Q     17.740000    5.060000    5.610000
  Q     13.880000    0.200000   12.820000
  Q     14.000000    1.320000   13.920000
  Q     13.780000    0.970000   13.130000
  Q      6.680000    5.700000    4.230000
  Q      6.060000    7.000000    4.910000
  Q      6.570000    6.320000    4.850000
  Q     15.400000   12.180000   15.370000
  Q     14.760000   12.880000   16.580000
  Q     14.880000   12.690000   15.780000
  Q     15.150000   12.860000   18.880000
  Q     13.700000   13.350000   18.590000
  Q     14.420000   12.890000   18.470000
  Q     11.400000   11.390000    0.870000
  Q     11.140000   11.170000    2.310000
  Q     11.520000   11.050000    1.590000
  Q     20.740000    9.700000    3.700000
  Q     19.940000    9.160000    4.890000
  Q     20.360000    9.730000    4.450000
  Q      5.070000   13.650000   19.260000
  Q      6.550000   14.130000   19.220000
  Q      5.710000   14.230000   19.220000
  Q      4.610000   16.820000    8.090000
  Q      4.210000   17.590000    6.840000
  Q      4.610000   16.980000    7.270000
  Q     13.170000   19.930000   12.240000
  Q     14.370000   20.200000   11.240000
  Q     13.950000   20.240000   11.950000
  Q      8.890000   18.850000   15.210000
  Q      8.960000   17.880000   14.040000
  Q      8.990000   18.100000   14.860000
  Q     14.440000    8.520000   16.910000
  Q     15.800000    8.520000   17.770000
  Q     15.280000    8.570000   17.070000
  Q     11.030000   19.510000   13.520000
  Q     11.670000   18.700000   12.460000
  Q     11.640000   19.090000   13.200000
  Q      9.290000    2.180000    9.750000
  Q      9.750000    1.010000    8.890000
  Q      9.270000    1.370000    9.460000
  Q      8.300000   15.780000    6.710000
  Q      8.460000   14.540000    5.890000
  Q      8.690000   15.060000    6.480000
  Q      3.640000   14.820000   17.380000
  Q      3.040000   15.430000   16.130000
  Q      3.130000   14.820000   16.730000
  Q     10.780000   13.060000   21.650000
  Q     12.400000   13.030000   21.420000
  Q     11.560000   12.760000   21.360000
  Q     13.170000    8.480000   22.290000
  Q     12.940000    9.290000   20.900000
  Q     12.810000    8.720000   21.540000
  Q     14.160000    0.780000    7.430000
  Q     13.540000    1.550000    6.080000
  Q     13.720000    0.910000    6.650000
  Q      7.940000    7.200000   20.440000
  Q      8.060000    8.400000   21.460000
  Q      7.760000    7.970000   20.780000
  Q      7.010000    5.420000   10.130000
  Q      6.690000    5.750000   11.490000
  Q      6.720000    5.940000   10.700000
  Q     12.880000   19.270000    9.000000
  Q     13.170000   20.620000    8.400000
  Q     13.040000   19.790000    8.380000
  Q     11.910000    3.290000    5.310000
  Q     13.140000    4.040000    5.790000
  Q     12.730000    3.480000    5.370000
  Q     14.610000   13.630000    6.340000
  Q     14.130000   14.290000    7.720000
  Q     14.340000   13.650000    7.160000
  Q     14.560000   17.630000    3.440000
  Q     13.340000   16.820000    3.660000
  Q     13.770000   17.520000    3.560000
  Q      3.260000    4.120000   13.280000
  Q      2.480000    4.500000   14.580000
  Q      3.130000    4.530000   14.020000
  Q     20.510000    6.530000    7.990000
  Q     19.920000    5.750000    6.800000
  Q     20.030000    5.920000    7.610000
  Q     11.600000   16.740000    6.700000
  Q     10.510000   15.500000    6.910000
  Q     11.310000   15.900000    6.840000
  Q     13.490000   11.220000   19.440000
  Q     12.210000   11.220000   20.140000
  Q     12.800000   10.850000   19.770000
  Q      4.830000    8.810000    5.910000
  Q      3.850000    8.550000    4.700000
  Q      4.490000    8.390000    5.250000
  Q      6.050000   15.120000   11.640000
  Q      6.220000   14.760000   13.220000
  Q      5.840000   15.030000   12.500000
  Q      8.100000   11.620000   16.840000
  Q      9.450000   10.890000   16.790000
  Q      8.920000   11.540000   16.680000
  Q     14.900000   20.290000   13.730000
  Q     16.040000   20.960000   14.510000
  Q     15.300000   20.560000   14.440000
  Q     17.430000    7.870000   15.650000
  Q     18.320000    6.580000   15.920000
  Q     17.880000    7.160000   15.420000
  Q      2.260000   16.380000   14.420000
  Q      2.870000   17.580000   15.230000
  Q      2.800000   16.770000   14.920000
  Q      5.910000    9.490000    3.280000
  Q      5.470000    9.030000    1.790000
  Q      5.450000    9.480000    2.550000
  Q      4.240000    6.370000    8.400000
  Q      5.390000    6.860000    9.250000
  Q      4.750000    6.960000    8.730000
  Q      4.180000   18.120000    9.910000
  Q      4.150000   16.690000   10.670000
  Q      4.150000   17.240000   10.010000
  Q      6.030000   15.030000   16.200000
  Q      4.910000   13.950000   15.940000
  Q      5.680000   14.250000   16.020000
  Q     16.000000   16.520000   12.610000
  Q     15.090000   17.110000   13.760000
  Q     15.820000   16.960000   13.330000
  Q     12.010000   15.160000    5.200000
  Q     13.230000   14.510000    4.530000
  Q     12.510000   14.980000    4.540000
  Q      0.300000    7.880000   15.830000
  Q      0.260000    7.270000   14.670000
  Q      0.570000    7.830000   15.120000
  Q      8.310000   13.270000   20.530000
  Q      8.760000   13.690000   19.050000
  Q      8.300000   13.280000   19.680000
  Q     12.420000    9.370000    2.160000
  Q     13.580000    9.460000    3.120000
  Q     13.020000    9.040000    2.660000
  Q     15.040000    2.500000   10.600000
  Q     13.860000    1.780000   11.510000
  Q     14.220000    2.270000   10.870000
  Q     20.460000   14.460000    5.770000
  Q     19.230000   14.860000    6.580000
  Q     19.650000   14.720000    5.880000
  Q      8.600000    6.620000   14.000000
  Q      7.950000    7.550000   14.960000
  Q      8.010000    6.830000   14.510000
  Q     21.210000   11.900000   10.930000
  Q     21.300000   10.870000   12.150000
  Q     21.080000   11.150000   11.370000
  Q     11.140000   14.830000    3.180000
  Q     10.290000   15.640000    2.170000
  Q     10.620000   14.940000    2.520000
  Q     16.370000   18.570000    9.850000
  Q     15.500000   19.210000    8.880000
  Q     16.010000   18.650000    9.110000
  Q     17.140000   15.540000    4.940000
  Q     17.860000   14.760000    3.820000
  Q     17.230000   15.190000    4.160000
  Q      6.630000   20.240000    7.770000
  Q      7.280000   18.900000    7.540000
  Q      6.970000   19.630000    7.290000
  Q      9.860000   10.440000    4.850000
  Q     10.870000   11.560000    5.090000
  Q     10.220000   11.180000    4.710000
  Q      4.780000    6.030000   18.180000
  Q      5.440000    7.060000   19.000000
  Q      5.300000    6.290000   18.760000
  Q     19.010000    8.810000   15.200000
  Q     19.020000    9.650000   16.460000
  Q     19.070000    9.520000   15.620000
  Q     15.320000    1.380000   16.180000
  Q     14.890000    2.820000   15.840000
  Q     14.980000    1.990000   15.710000
  Q     22.500000   10.870000    6.590000
  Q     21.010000   10.670000    5.860000
  Q     21.620000   11.010000    6.430000
  Q      6.030000    3.180000   12.940000
  Q      6.380000    4.430000   13.740000
  Q      6.280000    3.960000   13.070000
  Q     15.490000   16.050000   19.670000
  Q     14.000000   15.610000   19.270000
  Q     14.640000   15.960000   19.740000
  Q     10.820000    1.890000   11.460000
  Q     11.630000    1.370000   12.720000
  Q     11.150000    1.890000   12.240000
  Q     11.760000    6.120000    7.000000
  Q     12.030000    6.800000    5.790000
  Q     11.530000    6.630000    6.390000
  Q     19.660000    9.800000   11.300000
  Q     18.930000    8.600000   10.720000
  Q     19.230000    9.070000   11.370000
  Q      3.300000   12.120000   12.930000
  Q      4.200000   13.390000   12.820000
  Q      3.500000   12.900000   12.670000
  Q     16.040000   14.140000   11.450000
  Q     14.970000   14.880000   12.330000
  Q     15.630000   14.810000   11.770000
  Q      9.390000   13.610000   16.830000
  Q      9.900000   15.060000   16.640000
  Q      9.690000   14.370000   17.080000
  Q     18.760000   18.420000   11.590000
  Q     20.060000   18.500000   12.400000
  Q     19.550000   18.210000   11.820000
  Q      6.740000   19.490000   10.300000
  Q      6.540000   19.350000   11.910000
  Q      6.660000   19.080000   11.060000
  Q     12.200000    4.000000    2.780000
  Q     10.760000    3.810000    2.360000
  Q     11.490000    4.200000    2.420000
  Q     18.610000    8.180000    7.050000
  Q     18.300000    7.500000    5.820000
  Q     18.610000    8.090000    6.250000
  Q     13.180000    6.930000   20.300000
  Q     13.230000    6.340000   18.750000
  Q     13.320000    6.340000   19.640000
  Q      4.240000    5.240000   15.970000
  Q      3.400000    6.670000   16.030000
  Q      3.860000    5.970000   16.320000
  Q     12.780000   14.370000   13.440000
  Q     13.940000   14.020000   14.450000
  Q     13.580000   14.360000   13.750000
  Q      4.430000   17.390000   14.380000
  Q      5.290000   16.820000   13.250000
  Q      5.030000   17.410000   13.770000
  Q      8.710000    8.640000    4.850000
  Q      9.790000    8.350000    5.990000
  Q      9.140000    8.780000    5.600000
  Q      4.140000   18.930000   12.390000
  Q      4.290000   20.060000   11.420000
  Q      3.880000   19.570000   11.940000
  Q      8.190000    6.570000    8.980000
  Q      8.320000    5.560000    7.710000
  Q      8.390000    5.820000    8.530000
  Q     12.060000   18.000000   20.060000
  Q     11.260000   16.910000   19.300000
  Q     11.850000   17.490000   19.400000
  Q      6.110000   13.110000    2.140000
  Q      6.080000   11.500000    1.890000
  Q      6.450000   12.300000    1.980000
  Q      0.430000   13.460000   14.670000
  Q      0.040000   12.040000   15.080000
  Q      0.080000   12.900000   15.170000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   24.415262   19.615357   20.276761
   1 H     1.0000    0     1.008   25.908145   18.462624   20.768090
   2 H     1.0000    0     1.008   25.114460   21.523981   19.879919
   3 C     6.0000    0    12.011   22.676714   19.766535   22.657816
   4 H     1.0000    0     1.008   21.826337   17.820117   22.865686
   5 H     1.0000    0     1.008   23.886138   20.068892   24.282981
   6 C     6.0000    0    12.011   20.579118   21.712953   22.620022
   7 H     1.0000    0     1.008   21.183830   23.527090   21.901926
   8 H     1.0000    0     1.008   19.879919   22.034207   24.490851
   9 C     6.0000    0    12.011   18.424830   20.900371   20.862577
  10 H     1.0000    0     1.008   17.536659   19.048439   21.467289
  11 H     1.0000    0     1.008   19.142926   20.900371   18.935056
  12 O     8.0000    0    15.999   16.346131   22.752303   21.089344
  13 H     1.0000    0     1.008   15.439063   22.733405   22.771200
  14 O     8.0000    0    15.999   23.281426   18.613802   18.198063
  15 H     1.0000    0     1.008   24.434159   18.859467   16.856357
  16 O     8.0000    0    15.999   12.698960   16.705179   22.714508
  17 H     1.0000    0     1.008   11.716302   18.084679   21.731851
  18 H     1.0000    0     1.008   11.432843   15.684727   23.640474
  19 O     8.0000    0    15.999   26.172707   18.405933   13.435953
  20 H     1.0000    0     1.008   27.873460   19.142926   13.832795
  21 H     1.0000    0     1.008   25.190049   19.842124   13.020213
  22 O     8.0000    0    15.999   24.056214   12.491090   22.487741
  23 H     1.0000    0     1.008   23.810549   10.865925   23.319220
  24 H     1.0000    0     1.008   22.827892   12.736754   21.127138
  25 O     8.0000    0    15.999   10.582466   20.654707   19.558665
  26 H     1.0000    0     1.008    9.580911   20.012200   18.160268
  27 H     1.0000    0     1.008   11.772994   21.864131   18.802775
  28 O     8.0000    0    15.999   27.949050   14.456405   15.779213
  29 H     1.0000    0     1.008   27.892358   14.758761   17.574453
  30 H     1.0000    0     1.008   26.947495   15.552446   14.683172
  31 O     8.0000    0    15.999   23.886138    8.031336   25.397919
  32 H     1.0000    0     1.008   25.190049    8.106925   26.682933
  33 H     1.0000    0     1.008   23.942830    6.406172   24.547542
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 301 Q     0.6645    0     0.000   12.585576   31.671810   19.690946
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 310 Q     0.6645    0     0.000    4.251884   16.856357   18.141371
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 313 Q     0.6645    0     0.000   31.634015   23.186940   39.155125
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 337 Q     0.6645    0     0.000   30.178926   18.557111   29.498625
 338 Q     0.6645    0     0.000   32.843440   19.558665   28.572659
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 344 Q     0.6645    0     0.000    4.573137   24.887693   36.906351
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 346 Q     0.6645    0     0.000    5.026672   19.898816   15.911494
 347 Q     0.6645    0     0.000    4.478651   21.845234   17.990193
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 349 Q     0.6645    0     0.000   29.933262   33.863892   11.395049
 350 Q     0.6645    0     0.000   31.048200   36.490612   10.809233
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 353 Q     0.6645    0     0.000   11.602918   23.697166   33.089105
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 355 Q     0.6645    0     0.000    9.675398   29.574214   11.168281
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 359 Q     0.6645    0     0.000   34.752064    5.858151   25.246741
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 362 Q     0.6645    0     0.000   23.999522   34.506399    9.562014
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 365 Q     0.6645    0     0.000   34.393016   19.275207    8.352590
 366 Q    -1.3290    0     0.000   33.183591   18.670494    7.464418
 367 Q     0.6645    0     0.000   32.919029    9.051788   11.999761
 368 Q     0.6645    0     0.000   34.695372    9.051788    9.618706
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 385 Q     0.6645    0     0.000   39.192920   18.330343    6.991987
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 389 Q     0.6645    0     0.000   12.377706   26.701830   36.320536
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 414 Q    -1.3290    0     0.000    5.914843   28.005741   31.615118
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 437 Q     0.6645    0     0.000   26.701830   27.004186   14.588686
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 446 Q     0.6645    0     0.000   37.643345   10.865925   12.850138
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 461 Q     0.6645    0     0.000   17.857912   20.579118   31.728502
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 485 Q     0.6645    0     0.000   28.515967   32.333214   26.002632
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 487 Q     0.6645    0     0.000   22.695611   28.648248    9.826576
 488 Q     0.6645    0     0.000   25.001077   27.419926    8.560459
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 491 Q     0.6645    0     0.000    0.491329   13.738309   27.722282
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 494 Q     0.6645    0     0.000   16.554001   25.870351   35.999283
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 497 Q     0.6645    0     0.000   25.662481   17.876809    5.895946
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 500 Q     0.6645    0     0.000   26.191604    3.363713   21.750748
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 503 Q     0.6645    0     0.000   36.339434   28.081330   12.434398
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 506 Q     0.6645    0     0.000   15.023323   14.267432   28.270303
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 511 Q     0.6645    0     0.000   21.051549   28.024639    6.009329
 512 Q     0.6645    0     0.000   19.445282   29.555317    4.100706
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 514 Q     0.6645    0     0.000   30.934817   35.092214   18.613802
 515 Q     0.6645    0     0.000   29.290755   36.301639   16.780768
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 517 Q     0.6645    0     0.000   32.389906   29.366344    9.335247
 518 Q     0.6645    0     0.000   33.750509   27.892358    7.218754
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 520 Q     0.6645    0     0.000   12.528884   38.248057   14.683172
 521 Q     0.6645    0     0.000   13.757206   35.715824   14.248535
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 523 Q     0.6645    0     0.000   18.632700   19.728741    9.165172
 524 Q     0.6645    0     0.000   20.541323   21.845234    9.618706
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 526 Q     0.6645    0     0.000    9.032891   11.395049   34.355221
 527 Q     0.6645    0     0.000   10.280110   13.341467   35.904797
 528 Q    -1.3290    0     0.000   10.015549   11.886377   35.451262
 529 Q     0.6645    0     0.000   35.923694   16.648487   28.723837
 530 Q     0.6645    0     0.000   35.942591   18.235857   31.104892
 531 Q    -1.3290    0     0.000   36.037077   17.990193   29.517522
 532 Q     0.6645    0     0.000   28.950604    2.607822   30.575769
 533 Q     0.6645    0     0.000   28.138022    5.329028   29.933262
 534 Q    -1.3290    0     0.000   28.308097    3.760555   29.687598
 535 Q     0.6645    0     0.000   42.518838   20.541323   12.453295
 536 Q     0.6645    0     0.000   39.703146   20.163378   11.073795
 537 Q    -1.3290    0     0.000   40.855879   20.805885   12.150939
 538 Q     0.6645    0     0.000   11.395049    6.009329   24.453056
 539 Q     0.6645    0     0.000   12.056453    8.371487   25.964837
 540 Q    -1.3290    0     0.000   11.867480    7.483315   24.698721
 541 Q     0.6645    0     0.000   29.271858   30.330104   37.170913
 542 Q     0.6645    0     0.000   26.456166   29.498625   36.415023
 543 Q    -1.3290    0     0.000   27.665591   30.160029   37.303194
 544 Q     0.6645    0     0.000   20.446837    3.571582   21.656261
 545 Q     0.6645    0     0.000   21.977515    2.588925   24.037316
 546 Q    -1.3290    0     0.000   21.070446    3.571582   23.130248
 547 Q     0.6645    0     0.000   22.223179   11.565124   13.228083
 548 Q     0.6645    0     0.000   22.733405   12.850138   10.941514
 549 Q    -1.3290    0     0.000   21.788542   12.528884   12.075350
 550 Q     0.6645    0     0.000   37.152016   18.519316   21.353905
 551 Q     0.6645    0     0.000   35.772516   16.251645   20.257864
 552 Q    -1.3290    0     0.000   36.339434   17.139816   21.486186
 553 Q     0.6645    0     0.000    6.236096   22.903481   24.434159
 554 Q     0.6645    0     0.000    7.936850   25.303433   24.226289
 555 Q    -1.3290    0     0.000    6.614041   24.377467   23.942830
 556 Q     0.6645    0     0.000   30.311207   26.720728   21.637364
 557 Q     0.6645    0     0.000   28.289200   28.119125   23.300323
 558 Q    -1.3290    0     0.000   29.536419   27.986844   22.242077
 559 Q     0.6645    0     0.000   17.744528   25.719173   31.804091
 560 Q     0.6645    0     0.000   18.708289   28.459276   31.445043
 561 Q    -1.3290    0     0.000   18.311446   27.155365   32.276522
 562 Q     0.6645    0     0.000   35.451262   34.808755   21.901926
 563 Q     0.6645    0     0.000   37.907906   34.959933   23.432604
 564 Q    -1.3290    0     0.000   36.944146   34.411913   22.336563
 565 Q     0.6645    0     0.000   12.736754   36.830762   19.464179
 566 Q     0.6645    0     0.000   12.358809   36.566201   22.506638
 567 Q    -1.3290    0     0.000   12.585576   36.055975   20.900371
 568 Q     0.6645    0     0.000   23.054659    7.558905    5.253439
 569 Q     0.6645    0     0.000   20.333453    7.199857    4.459754
 570 Q    -1.3290    0     0.000   21.712953    7.936850    4.573137
 571 Q     0.6645    0     0.000   35.167803   15.457960   13.322569
 572 Q     0.6645    0     0.000   34.581988   14.172946   10.998206
 573 Q    -1.3290    0     0.000   35.167803   15.287884   11.810788
 574 Q     0.6645    0     0.000   24.906590   13.095802   38.361441
 575 Q     0.6645    0     0.000   25.001077   11.980864   35.432365
 576 Q    -1.3290    0     0.000   25.171152   11.980864   37.114221
 577 Q     0.6645    0     0.000    8.012439    9.902165   30.178926
 578 Q     0.6645    0     0.000    6.425069   12.604473   30.292310
 579 Q    -1.3290    0     0.000    7.294343   11.281665   30.840331
 580 Q     0.6645    0     0.000   24.150700   27.155365   25.397919
 581 Q     0.6645    0     0.000   26.342782   26.493960   27.306543
 582 Q    -1.3290    0     0.000   25.662481   27.136467   25.983734
 583 Q     0.6645    0     0.000    8.371487   32.862337   27.174262
 584 Q     0.6645    0     0.000    9.996651   31.785194   25.038871
 585 Q    -1.3290    0     0.000    9.505322   32.900132   26.021529
 586 Q     0.6645    0     0.000   16.459515   16.327234    9.165172
 587 Q     0.6645    0     0.000   18.500419   15.779213   11.319460
 588 Q    -1.3290    0     0.000   17.272097   16.591795   10.582466
 589 Q     0.6645    0     0.000    7.823466   35.772516   23.413707
 590 Q     0.6645    0     0.000    8.106925   37.907906   21.580672
 591 Q    -1.3290    0     0.000    7.332137   36.981940   22.563330
 592 Q     0.6645    0     0.000   15.476857   12.415501   16.969741
 593 Q     0.6645    0     0.000   15.722521   10.506877   14.569788
 594 Q    -1.3290    0     0.000   15.854802   10.998206   16.119364
 595 Q     0.6645    0     0.000   22.790097   34.015070   37.907906
 596 Q     0.6645    0     0.000   21.278316   31.955269   36.471714
 597 Q    -1.3290    0     0.000   22.393255   33.051310   36.660687
 598 Q     0.6645    0     0.000   11.546227   24.774310    4.044014
 599 Q     0.6645    0     0.000   11.489535   21.731851    3.571582
 600 Q    -1.3290    0     0.000   12.188734   23.243631    3.741658
 601 Q     0.6645    0     0.000    0.812582   25.435714   27.722282
 602 Q     0.6645    0     0.000    0.075589   22.752303   28.497070
 603 Q    -1.3290    0     0.000    0.151178   24.377467   28.667145

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.031406806260     0.00000000     0.00000000
 H      1   2   0     1.095947079014   109.55785023     0.00000000
 C      1   2   3     1.562177966814   106.14365133   243.82603242
 H      4   1   2     1.129380361083   105.45663732   291.07035591
 H      4   1   2     1.083881912387   107.44465858    44.96940177
 C      4   1   2     1.514397569993   117.11879401   169.35275841
 H      7   4   1     1.080925529350   113.06055928   316.18869770
 H      7   4   1     1.070467187727   110.43489768   196.79515477
 C      7   4   1     1.532775260761   111.24463821    73.83859367
 H     10   7   4     1.133004854359   112.32213074    60.42157928
 H     10   7   4     1.088485185935   107.99404460   293.63912115
 O     10   7   4     1.478106897352   108.55635141   174.85204299
 H     13  10   7     1.011236866417   114.71718706   291.18899073
 O      1   2   3     1.360477857225   108.13251914   120.69765155
 H     15   1   2     0.945039681707   105.61611540   289.62692487
 O     11  10   7     2.920068492347   142.63758283   126.27548213
 H     17  11  10     1.036194962350    91.56809609    21.43366195
 H     17  11  10     0.990252493054   159.48381967   226.01698903
 O     16  15   1     2.044529285679   159.95343069   159.98332934
 H     20  16  15     1.003095209838    99.94815586   202.00056495
 H     20  16  15     0.946784030284    82.20323819    99.82022329
 O      5   4   1     3.063462093776   132.81940237    44.08943528
 H     23   5   4     0.974730732049   136.99833458   143.99309189
 H     23   5   4     0.978672570373    70.72680477   244.67396209
 O     18  17  11     1.879388198324   167.71231905    25.22945410
 H     26  18  17     0.971648084442   112.76448052    99.18639857
 H     26  18  17     0.983107318659   121.02876193   332.96311386
 O     20  16  15     2.605628523025    80.51368994   283.71948470
 H     29  20  16     0.963846460802   108.94595412   336.04755226
 H     29  20  16     0.976575649911    17.29075990   100.71251913
 O     24  23   5     1.860537556729   167.24916079   270.55948029
 H     32  24  23     0.969587541174   113.37105259   354.37415583
 H     32  24  23     0.971081870905   116.14757023   225.74974581
 O     20  16  15     3.011627467002   171.92429850   315.08795309
 H     35  20  22     0.985241087247   114.42852560   221.12867058
 H     35  20  22     0.993428407083     5.68906678   281.19364837
 O     24  23   5     2.719963235046   104.20297086    24.76958731
 H     38  24  23     0.964676111449    41.38692590   350.73627866
 H     38  24  23     0.969432823872    72.13983203   181.73311384
 O     14  13  10     2.435508160528   159.24857330   306.41592334
 H     41  14  13     0.917278583637    88.05817176   341.56264518
 H     41  14  13     0.970257697728   139.22476698   245.07248940
 O     28  26  18     2.785480209946   108.06116593    71.33915186
 H     44  28  26     0.989141041510   166.70593601    88.00356925
 H     44  28  26     0.966126285741    86.19042778   191.83242024
 O     46  44  28     1.833957469518   171.61620415   294.00325974
 H     47  46  44     0.988230742286   136.20918789   355.55909321
 H     47  46  44     0.915478017213    88.88742231   106.25493691
 O     11  10   7     2.590636987306   124.59674189   217.33918475
 H     50  11  10     0.919021218471    71.22710724   201.57636131
 H     50  11  10     0.980102035504    73.70793784   321.74893167
 O     27  26  18     2.149627874773   148.80615546   277.08653652
 H     53  27  26     1.028153685010    67.27778175   341.96471033
 H     53  27  26     0.953572231139    93.34490395    93.10580461
 O      9   7   4     2.706621510297   122.12223983   116.10073063
 H     56   9   7     0.961145150329   152.37530235   243.05466540
 H     56   9   7     0.992219733728    86.01358959   134.39186153
 O     18  17  11     2.773878151614   114.76438460   220.70550889
 H     59  18  17     0.927523584606    99.13349349   288.13583920
 H     59  18  17     0.999349788613    53.20356383   182.36568155
 O      6   4   1     2.741313553755   139.17553337   176.74188643
 H     62   6   4     0.956974398822    95.43333265   211.90263426
 H     62   6   4     1.003892424516    86.57518430   316.98825505
 O     28  26  18     2.057206844243   138.60574237   179.26309442
 H     65  28  26     0.967367561995   115.88180972   282.92260073
 H     65  28  26     0.986711710684   121.49986077   128.27524323
 O      2   1   3     2.862918091738   142.44775490    26.04419515
 H     68   2   1     0.964002074687   146.18880780   231.36244380
 H     68   2   1     0.923796514390   100.87549275    58.08129253
 O     65  28  26     2.996230965730    76.28793296    24.48278787
 H     71  65  28     0.995690715032   116.19458575    58.93926958
 H     71  65  28     0.934772699644    10.11066743    31.12241549
 O     30  29  20     3.008537850850    82.33646456   252.19594143
 H     74  30  29     0.936108968016    39.83912990    60.90148310
 H     74  30  29     0.973704267219    82.72023838   284.19570533
 O     19  17  11     1.997348242045   165.54879347   328.04949666
 H     77  19  17     1.026596317936   153.85057049   257.84960338
 H     77  19  17     0.949157521173    90.93693960    24.98311589
 O     29  20  16     2.824145888583   116.28508909   110.28070106
 H     80  29  20     0.955248658727     8.30068386   335.13430819
 H     80  29  20     1.018282868362   110.33589650   247.09239023
 O     58  56   9     1.755277755798   161.84307720   287.78321573
 H     83  58  56     0.964624279189   132.41293732   223.77686844
 H     83  58  56     0.936215787092   115.85719593    94.30152274
 O     22  20  16     2.097546185427   172.16835634   298.89433799
 H     86  22  20     0.997045635866   111.17404686    53.71174691
 H     86  22  20     1.008067458060    85.86411387   155.88490357
 O     76  74  30     1.918176217140   146.15811784   320.32940061
 H     89  76  74     0.986813052204   101.52224603   111.40853048
 H     89  76  74     1.031988372028    93.69292297     5.62230546
 O     21  20  16     1.808894690135   160.29135795   146.05595855
 H     92  21  20     0.985596266227   126.72124964   346.72632666
 H     92  21  20     0.954306030579   127.68565923   186.79503878
 O     25  23   5     1.688460837568   169.22206623    28.73790334
 H     95  25  23     0.992421281513    93.22609214    21.60960023
 H     95  25  23     1.008464178838   141.06490014   263.59906868
 O     13  10   7     3.100467706653   115.83906972    42.22684715
 H     98  13  10     0.966695401872    30.82169765   296.16811513
 H     98  13  10     0.986559678884   112.14461690    23.94950861
 O     30  29  20     2.092701603191   155.97483558   196.21151623
 H    101  30  29     1.010000000000   111.07095985   125.05627149
 H    101  30  29     0.990151503559    91.75889132   243.17726036
 Q    100  98  13     5.108864844562   101.01255923   139.92528386
 Q    104 100  98     1.586001261034    81.24145030    66.45465271
 Q    105 104 100     0.856270985144    24.23104931   322.83312393
 Q     84  83  58     3.149428519589   114.56541953    43.59004299
 Q    107  84  83     1.557112712683   114.95583769   201.74030580
 Q    107  84  83     0.855336191214    88.72373402   202.43311566
 Q    107  84  83     2.913726136753   112.71966466   106.18922980
 Q    110 107  84     1.591760032166   131.99840125   158.85323414
 Q    111 110 107     0.867352292901    23.99552321    39.23985122
 Q     94  92  21     3.345713675735   145.48420242   273.93452983
 Q    113  94  92     1.537302832886   154.11369610   149.52158395
 Q    114 113  94     0.810308583195    25.63228536   204.23192610
 Q     90  89  76     2.689405138688    98.00747627   145.55030728
 Q    116  90  89     1.568629975488    50.21270831   357.03761759
 Q    116  90  89     0.853580693315    74.97031626     7.00087612
 Q     43  41  14     4.322267923209   108.81313289   202.05303888
 Q    119  43  41     1.456983184529   131.71865492   306.04901201
 Q    119  43  41     0.816210757096   113.18974483   281.73670341
 Q    117 116  90     2.642442052345    99.19146207   243.08373806
 Q    122 117 116     1.493251485852    85.39055092   151.19755698
 Q    122 117 116     0.831264097625    95.75603471   175.58372094
 Q     57  56   9     2.266208286985   162.16685827   134.72069401
 Q    125  57  56     1.606019925157    77.09573133    60.38059582
 Q    125  57  56     0.857321409974    56.99163901    65.01635918
 Q     72  71  65     2.824216705566   150.92565054   137.72359853
 Q    128  72  71     1.572800050865   117.19280459     5.67503948
 Q    129 128  72     0.856095789033    24.95101870   180.94722973
 Q    125  57  56     1.985849943979   142.26290539   282.67838823
 Q    131 125  57     1.581992414647    75.27371169   228.40506226
 Q    131 125  57     0.858137518117    82.37905045   252.58107711
 Q     68   2   1     1.939355563067    90.13931262   332.30492603
 Q    134  68   2     1.538343264684   117.29497336   127.53021734
 Q    134  68   2     0.832466215531   141.90772727   128.77676589
 Q     36  35  20     2.394618967602   108.70474701    75.48800793
 Q    137  36  35     1.541460346555   137.45072594   208.64345154
 Q    138 137  36     0.851410594249    25.87937592    20.82681458
 Q    115 114 113     3.555685587900    87.00976727    86.63309926
 Q    140 115 114     1.451964186886    78.53943705   101.88265219
 Q    141 140 115     0.811418511004    28.16995582   118.51406374
 Q    102 101  30     3.239876540858    83.89516268   200.68254189
 Q    143 102 101     1.507614008956    37.05301850   336.69026560
 Q    143 102 101     0.825893455598    60.54976860   324.27166520
 Q    109 107  84     2.093991403994   103.77268341    91.77874663
 Q    146 109 107     1.522793485670   110.80508559    89.56686159
 Q    147 146 109     0.834326075345    24.86839963   165.86459897
 Q    121 119  43     1.898473070654    85.24687595    26.42450639
 Q    149 121 119     1.634380616625   159.87596567     7.75103269
 Q    150 149 121     0.870287308881    21.80654277   158.18279863
 Q     93  92  21     5.120634726281    96.78547512   113.44607922
 Q    152  93  92     1.569235482648    96.77247711    83.10639089
 Q    153 152  93     0.848115558164    24.80561525   181.91968371
 Q    105 104 100     2.079879804219   136.49024507   164.03804019
 Q    155 105 104     1.517893276881    61.87945034   151.03408167
 Q    155 105 104     0.848115558164    56.19974443   182.85766130
 Q    139 138 137     2.271673392017   118.89223775   246.10600613
 Q    158 139 138     1.565694733976   148.68468753   216.28969159
 Q    159 158 139     0.860813568666    25.11999679   258.35263566
 Q     88  86  22     3.407418377599   104.92887271    84.43799342
 Q    161  88  86     1.470068025637    99.08453104   170.69005844
 Q    161  88  86     0.803616824115    72.07409437   166.68399913
 Q    123 122 117     4.264891557824   136.29014967   111.72931470
 Q    164 123 122     1.503894943139    73.42041834   227.52008258
 Q    164 123 122     0.803865660418    72.55150586   255.39907373
 Q    113  94  92     2.158656989890    56.79277067   166.04042598
 Q    167 113  94     1.525811259626    86.19279200    65.03251490
 Q    168 167 113     0.828613299435    25.20847417   307.24481833
 Q     55  53  27     3.741456935473   114.78938716   165.40047094
 Q    170  55  53     1.543826415113   145.42503314   236.66699771
 Q    171 170  55     0.840773453434    25.15569510   338.43758696
 Q     82  80  29     2.437437178678   155.55436767   229.79091508
 Q    173  82  80     1.576324839619    78.64620545   199.87352209
 Q    173  82  80     0.857321409974    57.75248616   211.98734221
 Q     40  38  24     4.101036454361   122.22818725   124.57475849
 Q    176  40  38     1.475161008161    94.65531443   235.85334074
 Q    177 176  40     0.822070556583    26.57135955    23.73065575
 Q     53  27  26     3.385528023810    98.99943057   226.29921880
 Q    179  53  27     1.482194319244    65.11462775   204.62986033
 Q    179  53  27     0.831745153277    56.32162955   234.67121738
 Q     79  77  19     3.055797768178   154.24475835   202.18260463
 Q    182  79  77     1.515123757321   114.85691250    58.54774302
 Q    182  79  77     0.844274836768   119.63226409    28.87005654
 Q    131 125  57     2.214520264075   117.48187396    96.68719382
 Q    185 131 125     1.628158468946    75.89305013   355.82482981
 Q    186 185 131     0.881873006731    23.04974308   330.93622369
 Q    179  53  27     2.323510275424   125.14301933    33.38242432
 Q    188 179  53     1.593486742963    77.76875154    79.32100903
 Q    188 179  53     0.860987804792    54.04150221    85.73888403
 Q    176  40  38     2.814764643802   116.35664659    16.28731289
 Q    191 176  40     1.484452761121   104.57105458   229.14390856
 Q    191 176  40     0.828070045346   131.28211750   228.51990412
 Q    188 179  53     2.506032721255   145.98743821   291.03352685
 Q    194 188 179     1.541849538703    69.92645283    28.68279673
 Q    195 194 188     0.842674314311    25.49060566   291.91218992
 Q    104 100  98     2.450387724422   101.48305891   224.72290016
 Q    197 104 100     1.557851084026    58.06867297   130.11968684
 Q    198 197 104     0.826075057123    22.77096811    38.88645727
 Q    160 159 158     2.011790247516    81.44221800   189.84196574
 Q    200 160 159     1.413258645825   141.00749935   273.74925907
 Q    200 160 159     0.808331615118   156.83651203   326.46371406
 Q    148 147 146     3.321957254391   131.13352311   121.92567032
 Q    203 148 147     1.486943173090   107.23195976    71.30496201
 Q    203 148 147     0.828130424511   116.39773189    42.98823943
 Q     62   6   4     1.725514416051   126.99558637    97.68385734
 Q    206  62   6     1.594804063200   152.61623129   180.10755381
 Q    207 206  62     0.867928568489    23.81694168   175.65886016
 Q     66  65  28     2.125958607311   140.93074868    37.47297922
 Q    209  66  65     1.640579166026    71.81837742   199.63145490
 Q    209  66  65     0.872582374335    53.87334639   187.65813226
 Q    210 209  66     2.259424705539   155.49952736   107.50844426
 Q    212 210 209     1.444056785587    70.64197021   135.19634267
 Q    213 212 210     0.806783738061    27.45784262    50.66357013
 Q    135 134  68     3.216162309337   134.80781518    72.67895507
 Q    215 135 134     1.516212386178    65.70647796   177.50963044
 Q    215 135 134     0.838152730712    43.70171367   159.84296370
 Q    161  88  86     2.662292245416   117.49663459   357.41617550
 Q    218 161  88     1.529575104400    56.09383299   145.82179158
 Q    219 218 161     0.827586853448    22.93351165    47.81234076
 Q    218 161  88     4.085388598408   129.93759915    26.81571323
 Q    221 218 161     1.572927207470   101.80095195   250.06068840
 Q    221 218 161     0.852408352845   123.34474182   263.60823574
 Q    121 119  43     3.330135132393    86.15011124   295.04922978
 Q    224 121 119     1.456845908118    23.50329357   263.27770187
 Q    225 224 121     0.806101730553    26.27832003   201.26787567
 Q     74  30  29     3.457195395114   169.18909672    76.43196383
 Q    227  74  75     1.647057983193   126.71257752   184.81999067
 Q    227  74  75     0.880284045067   112.67687525   202.80333556
 Q    215 135 134     3.111334118991    98.71969611   322.22769856
 Q    230 215 135     1.478039241698   132.63840225   135.60819603
 Q    231 230 215     0.816210757096    27.61111954   358.45824508
 Q     67  65  28     2.711549372591   156.55320894   174.68801862
 Q    233  67  65     1.661505341550    99.47316335    19.65280405
 Q    233  67  65     0.874070935336   114.83361978     2.62391232
 Q    106 105 104     2.146182657651    84.94264049   106.25333209
 Q    236 106 105     1.554413072513   155.04506333   147.34973718
 Q    236 106 105     0.833606621855   174.48813687    53.34856784
 Q    207 206  62     4.219407541350   114.10832003   254.70198472
 Q    239 207 206     1.625330735574    94.22125625   268.74533525
 Q    240 239 207     0.864233764672    21.31287721    85.63326253
 Q     60  59  18     2.620877715575   162.84701629   291.31465300
 Q    242  60  59     1.536782352840    61.94842135   133.59017852
 Q    243 242  60     0.836480723030    25.77435633    63.13258023
 Q    141 140 115     2.259291924475   109.17747946    53.65494880
 Q    245 141 140     1.429055632227    79.44540700   260.95904963
 Q    245 141 140     0.793095202356    86.80713689   232.64068149
 Q    194 188 179     2.921455116890   152.57740576   310.75206824
 Q    248 194 188     1.481418239391    41.98326285    97.03362879
 Q    249 248 194     0.829759001156    26.93248223   171.30169798
 Q    239 207 206     3.265731158562   120.93966500    29.00557170
 Q    251 239 207     1.604774127409    42.00399175   254.54812369
 Q    252 251 239     0.869712596206    24.28388510   141.74015724
 Q    114 113  94     2.574276597415    93.83663585    55.86742058
 Q    254 114 113     1.541103500742    97.66132949    71.86391576
 Q    254 114 113     0.827163828996   116.45158373    54.78053519
 Q    174 173  82     2.145553541630   138.37143098   208.83517932
 Q    257 174 173     1.493251485852    68.53488793   214.84869375
 Q    257 174 173     0.809258920247    54.47484067   239.57628605
 Q    224 121 119     2.966546814058   135.62257756   345.69187251
 Q    260 224 121     1.672214101125   109.33202651    27.15328387
 Q    261 260 224     0.885324799156    20.90493076   356.24718225
 Q    142 141 140     2.058178806615   118.10736076   126.65147830
 Q    263 142 141     1.434015341619   131.59087190    49.64051382
 Q    263 142 141     0.788542960149   156.92379262    30.43799683
 Q     40  38  24     2.129812198294   154.06027061   219.96011260
 Q    266  40  38     1.553254647506    73.08341402   237.11959872
 Q    266  40  38     0.838689453850    76.42715330   262.20566100
 Q    172 171 170     3.527336105335   102.42693256   180.41736983
 Q    269 172 171     1.607046981267    13.06316435    66.99380973
 Q    269 172 171     0.857962703152    31.85204497   103.87593911
 Q    185 131 125     4.680053418499   141.72337863   257.51983370
 Q    272 185 131     1.544150251757    43.07525409    15.69889909
 Q    273 272 185     0.842555636145    23.90805411   136.13648441
 Q    254 114 113     2.507927431167    62.94428395   209.31082659
 Q    275 254 114     1.558524943657    66.96716028    93.89543385
 Q    276 275 254     0.856037382361    25.55871453   307.67628234
 Q    138 137  36     3.795431464274   150.48564051    82.44313622
 Q    278 138 137     1.646420359447   125.28359433   240.53752492
 Q    278 138 137     0.879545337092   115.77117961   218.72858326
 Q     77  19  17     1.950589654438   100.15333286   128.39121816
 Q    281  77  19     1.585370619130   130.16075734   106.41330206
 Q    281  77  19     0.849705831450   153.74207105   110.22367567
 Q    166 164 123     2.189840176817   101.58455099    85.59131220
 Q    284 166 164     1.439756923928   122.99873447   115.14344017
 Q    284 166 164     0.803056660517   134.39525857    83.73726412
 Q    278 138 137     2.540098423290    77.53861795    63.96640311
 Q    287 278 138     1.523515671071    63.95623417   311.15933405
 Q    287 278 138     0.834086326467    44.84373960   289.01308019
 Q    283 281  77     2.153810576629   100.44555044   233.87109744
 Q    290 283 281     1.558909875522   119.55374240   204.86342904
 Q    290 283 281     0.848645980371   136.46559613   226.88825843
 Q    268 266  40     1.811159849378   106.01988257   165.11395431
 Q    293 268 266     1.624499923053   145.96455039   166.91078999
 Q    293 268 266     0.879829528943   167.19803364   195.92897769
 Q    216 215 135     2.823774070283   169.19249469   183.36170448
 Q    296 216 217     1.541590088188    75.03904597   167.02812923
 Q    297 296 216     0.831203946093    23.18384842    17.91782409
 Q    208 207 206     1.948358283273   108.42593184   188.74298633
 Q    299 208 207     1.537888162384   158.77489321    75.39850360
 Q    300 299 208     0.828673639016    24.90465373   212.76826291
 Q    233  67  65     2.055504804178    80.20396557   137.31579562
 Q    302 233  67     1.607326973581    73.56237690    67.17202779
 Q    302 233  67     0.858545281275    66.63411045    43.36490797
 Q    152  93  92     2.215987364585    65.53069740   247.48812748
 Q    305 152  93     1.630245380303    97.48657351   113.84804379
 Q    306 305 152     0.876184911991    22.08401959    45.81093140
 Q    269 172 171     2.353635485796   129.78355141   119.36814417
 Q    308 269 172     1.573086138773   146.72388668    37.26903891
 Q    308 269 172     0.841427358719   171.37174509    38.79301315
 Q    242  60  59     2.223173407542    85.40781628   357.80483939
 Q    311 242  60     1.527710705598    76.80109318   117.11180090
 Q    312 311 242     0.824499848393    25.67839781    45.11532919
 Q    251 239 207     3.679239051761    64.76895985    70.99362646
 Q    314 251 239     1.494356048604   128.35309767   198.85165529
 Q    314 251 239     0.822009732302   127.02107963   232.05131630
 Q     80  29  20     1.637375949500   107.79358801   134.74631720
 Q    317  80  29     1.638444384164   160.79187304   206.73264962
 Q    317  80  29     0.871665073294   172.36793370   103.46617028
 Q    223 221 218     2.190730471783   119.11821880   108.00973182
 Q    320 223 221     1.515585695367   133.92250862   155.71885122
 Q    320 223 221     0.820609529557   154.08060722   182.50639718
 Q    168 167 113     2.089545405106   132.67447967   146.14151032
 Q    323 168 167     1.547320264199    61.57554570   184.39274418
 Q    323 168 167     0.847112743382    60.27024921   155.83167066
 Q    270 269 271     3.344996263077   107.92110535    17.27358256
 Q    326 270 269     1.592607924129    39.53803930   351.81501331
 Q    326 270 269     0.853580693315    64.06133565   344.13005864
 Q    294 293 268     1.937524193397   122.58303292    34.65124963
 Q    329 294 293     1.538505768595    78.41160794    12.02693291
 Q    329 294 293     0.846167832052    94.49188868   351.55455306
 Q    145 143 102     2.076776348093   104.41545481   210.07199104
 Q    332 145 143     1.535838533180   133.23384914   107.84623586
 Q    332 145 143     0.841070746133   156.93624759   117.27822439
 Q     98  13  10     1.940747278756   146.76178767   228.58874129
 Q    335  98  13     1.485765795810   116.56863727   264.68472306
 Q    336 335  98     0.816455755078    26.30998189   162.56856974
 Q     70  68   2     2.705734650700   145.96233009   107.21885660
 Q    338  70  68     1.584013888828    65.21087651    95.68171603
 Q    338  70  68     0.861916469271    47.58842890   115.74169895
 Q    326 270 269     1.976866206904   115.99636122   204.99301253
 Q    341 326 270     1.504958471188    93.20627562   212.05270762
 Q    341 326 270     0.826135582093    77.87633796   232.41795620
 Q    262 261 260     2.015787687233    81.80127871   231.52164018
 Q    344 262 261     1.390143877446   119.23285911    77.22323257
 Q    345 344 262     0.801061795369    31.23237079   195.54917108
 Q    311 242  60     2.037792923729   156.55973943   334.99275439
 Q    347 311 242     1.534600925322    94.42727659   343.91570901
 Q    347 311 242     0.837794724261    71.07192850   336.80078077
 Q    247 245 141     2.036295656333   123.81262786   269.39960853
 Q    350 247 245     1.541525218736   146.33933544   178.94761629
 Q    351 350 247     0.829759001156    25.54073645   144.35044117
 Q    119  43  41     2.355122077515    79.95796727    81.75033361
 Q    353 119  43     1.603402631905    83.84773971    33.64185189
 Q    354 353 119     0.867525215772    22.74727002   347.76952617
 Q    189 188 179     2.276774033583   120.26285960   209.20741398
 Q    356 189 188     1.568693724090    70.93189181   152.10984211
 Q    356 189 188     0.858545281275    62.40367337   177.46921120
 Q    143 102 101     2.240424067002   126.17429992    16.61070011
 Q    359 143 102     1.616725084855   133.47986726   106.26307361
 Q    360 359 143     0.863770802933    21.59043495   121.51425661
 Q    197 104 100     1.870882144872   107.87056213   296.65254844
 Q    362 197 104     1.550161281932    96.49187835   167.74635691
 Q    363 362 197     0.850294066779    25.39796018   322.72137842
 Q     35  20  22     1.778932264028   118.16018221    88.84928650
 Q    365  35  20     1.557786891715   155.71616521    44.26754923
 Q    365  35  20     0.846994687114   166.92778469   118.14850604
 Q    319 317  80     2.278135202309    99.15068191   211.72051014
 Q    368 319 317     1.572005089050   141.55380369   241.40965975
 Q    368 319 317     0.850235261560   145.75190575   279.53701021
 Q     34  32  24     3.416006440275   149.43149150   140.37545436
 Q    371  34  32     1.574420528321    47.77221431     8.20074770
 Q    371  34  32     0.836062198643    22.94634849     0.67842120
 Q    287 278 138     2.200499943195   118.38723986   112.62150920
 Q    374 287 278     1.592733499365    93.17636105   161.41449808
 Q    375 374 287     0.852115015711    23.88105675   340.01490946
 Q    340 338  70     2.204948979002    95.24403087    96.45941481
 Q    377 340 338     1.537432925366   133.27451546    44.91056802
 Q    378 377 340     0.830963296422    22.79150085   203.57972929
 Q    316 314 251     2.056428943582   113.66837786    64.19087069
 Q    380 316 314     1.557786891715   134.19368586   129.66720534
 Q    380 316 314     0.837794724261   156.51076121   113.22684115
 Q    221 218 161     2.023264688566    25.84257268    81.08753087
 Q    383 221 218     1.479729705048    78.44696493   295.17020535
 Q    383 221 218     0.805232885568    80.24657747   320.49176216
 Q    366 365  35     2.687005768509   140.48595894   115.43845188
 Q    386 366 365     1.532220610748    50.49979248   265.50806277
 Q    387 386 366     0.833606621855    23.93855300   286.87758315
 Q    346 345 344     2.102974084481   132.16380031   163.18907187
 Q    389 346 345     1.556406116667   175.28387222   207.93158682
 Q    390 389 346     0.845931439302    24.79911896   105.36392011
 Q    234 233  67     2.084250464795   100.03960981    62.48867785
 Q    392 234 233     1.521643847949    81.70408593   165.43545447
 Q    392 234 233     0.835463942968    65.06939561   185.59327981
 Q    186 185 131     2.674415824063    96.38706021   188.62821600
 Q    395 186 185     1.585212919453   131.76236178    47.29374217
 Q    396 395 186     0.825893455598    23.21639037   290.28678376
 Q    107  84  83     2.157452201093   135.98752279    22.14154871
 Q    398 107  84     1.521413816159    76.37890071    12.14948510
 Q    398 107  84     0.833666600027    58.90129083   351.81221918
 Q    208 207 206     2.066615590767   110.92489702   117.34591573
 Q    401 208 207     1.609099126841   127.12805789   341.49381729
 Q    401 208 207     0.856562899033   142.72477894   319.70602963
 Q    186 185 131     2.424066830762   134.63195653   136.43343973
 Q    404 186 185     1.479628331710    71.09494161   120.27859994
 Q    404 186 185     0.806783738061    45.98133482   110.79758290
 Q    259 257 174     1.874833325925   128.36043473   100.42881670
 Q    407 259 257     1.523187447427   145.74960723   230.46571784
 Q    408 407 259     0.827586853448    26.08207301   177.67382454
 Q    235 233  67     1.872591786802    97.37847485   294.96988497
 Q    410 235 233     1.495192295325   150.91424309    93.57882897
 Q    411 410 235     0.819390017025    26.98070550   228.36181761
 Q    346 345 344     2.632926128854   107.37102566    89.40192135
 Q    413 346 345     1.514793715329   139.28904204   296.39605106
 Q    413 346 345     0.826196102629   113.57457697   287.46253542
 Q    204 203 148     2.137615493956   136.73588942    71.64262397
 Q    416 204 203     1.636520699533    61.87248503   155.55774319
 Q    417 416 204     0.884364178379    22.31437057   273.78413453
 Q    239 207 206     4.029305151015    59.74493876   175.54132658
 Q    419 239 207     1.625146147274    65.58649479   341.58018012
 Q    419 239 207     0.865852181380    79.01992694   357.61489816
 Q    318 317  80     2.942872746144    95.44457954   303.99341640
 Q    422 318 317     1.673260290570    75.32709878    72.32936208
 Q    423 422 318     0.875728268357    20.34600868   149.11801460
 Q    193 191 176     2.025586334867   116.06113147   147.70093242
 Q    425 193 191     1.579493589731   136.54780682   199.08358376
 Q    426 425 193     0.858661749468    23.30465345   166.84672516
 Q    258 257 174     2.562284137249    91.44672393   192.26782067
 Q    428 258 257     1.435583505060   121.08722767   359.44981638
 Q    429 428 258     0.813080561814    28.95902024   135.42201369
 Q    236 106 105     2.443235559663   101.84575289   265.97222820
 Q    431 236 106     1.505523164883   130.56977037    32.73308447
 Q    431 236 106     0.824863625092   137.22878270   358.16825803
 Q    280 278 138     1.961351574808    85.45167721    31.26213815
 Q    434 280 278     1.518486088181   149.54637836    49.40420749
 Q    435 434 280     0.811233628494    23.93682245   160.19152180
 Q    163 161  88     2.085857137965   129.49055082    23.47949659
 Q    437 163 161     1.603246705906   153.68533484   240.66342940
 Q    437 163 161     0.863539228987   164.41572048   302.02500037
 Q    363 362 197     2.545761182829   144.21405228   167.92034840
 Q    440 363 362     1.480844353739    55.86768198   138.35979119
 Q    440 363 362     0.806597793203    39.05741220   164.58036530
 Q    310 308 309     2.020346504934   121.19870469   113.87120061
 Q    443 310 308     1.562945936365   163.80572202    19.46293903
 Q    443 310 308     0.855920557061   163.43655283   282.89305052
 Q    229 227  74     2.017077093222   106.33187315    28.92940774
 Q    446 229 227     1.540324641107   140.98369842    75.19316605
 Q    447 446 229     0.834925146345    25.43524692   189.06519567
 Q    364 363 362     1.984288285507   117.33643920   233.88824490
 Q    449 364 363     1.664271612448   151.61288836   274.68393917
 Q    450 449 364     0.897162192694    22.17330930   135.68221616
 Q    382 380 316     2.143525133979    97.39370970   293.78710270
 Q    452 382 380     1.458903697987   126.71162282   124.71538691
 Q    453 452 382     0.788606365686    28.17261631   159.96829286
 Q     53  27  26     1.966341781075   175.57438927   135.23420381
 Q    455  53  55     1.578638654031   143.83375619   108.56358065
 Q    455  53  55     0.852994724485   160.82257263    73.71686283
 Q    304 302 233     1.949410167204    90.21909740   209.07410187
 Q    458 304 302     1.629386387570   135.16827546   260.78690569
 Q    459 458 304     0.857729561109    21.60338448   134.49729421
 Q    355 354 353     1.956399754651    99.44102672   260.08462623
 Q    461 355 354     1.535545505675   142.19262724   177.81869368
 Q    461 355 354     0.839285410334   150.92048628   135.41594489
 Q    185 131 125     2.015787687233   171.30514694   308.04399819
 Q    464 185 187     1.535219853962    97.73841342   184.31941985
 Q    465 464 185     0.844097150807    25.85077984   328.67834261
 Q    338  70  68     2.436329205998    95.00666654    24.86253784
 Q    467 338  70     1.590314434318   170.89402486   185.55732646
 Q    467 338  70     0.871492971859   163.16990070   336.59696676
 Q    414 413 346     2.105943968865   176.76906291   150.76783087
 Q    470 414 415     1.571050603895    77.41484548   157.49137454
 Q    470 414 415     0.832886546896    58.91166762   172.73237853
 Q    322 320 223     2.164924940962   106.06423444   218.52991128
 Q    473 322 320     1.620277753967    91.40975920    74.55093674
 Q    473 322 320     0.862902080192   113.00559951    69.35040007
 Q    312 311 242     2.021113554455   152.62472862   202.52397581
 Q    476 312 311     1.511654722481    92.29790375    79.91889326
 Q    477 476 312     0.830662386292    25.95759973   303.97034742
 Q    392 234 233     2.277564488659   116.84838816    58.79553811
 Q    479 392 234     1.619691328618    82.79136161   247.17781546
 Q    480 479 392     0.859127464350    22.22925694   346.29285998
 Q     84  83  58     2.017324961428   173.80582522    22.96155761
 Q    482  84  83     1.577466322937    94.00029981   185.36968426
 Q    483 482  84     0.830240928888    22.81614557    31.92321741
 Q    273 272 185     2.324177273790   163.09516214   160.35056697
 Q    485 273 272     1.580727680532    86.09501020   199.46502075
 Q    486 485 273     0.860406880493    23.49629708   304.88209016
 Q    451 450 449     1.930595762971   102.63265595   247.07465457
 Q    488 451 450     1.536164053739   145.14952887   227.86596182
 Q    488 451 450     0.847348806573   163.14344260   180.78920072
 Q    282 281  77     2.540570802005   147.34500303    89.23564511
 Q    491 282 281     1.311220805204    79.45227644   266.09588742
 Q    491 282 281     0.761248973727    50.19524091   250.56241375
 Q    390 389 391     2.356544079791   125.68697378   138.51233928
 Q    494 390 389     1.602903615318    66.47022506   144.25304892
 Q    494 390 389     0.850117638918    55.32644325   121.60024940
 Q    385 383 221     1.989296358012   132.86043385    77.21992065
 Q    497 385 383     1.508409758653   118.67836022   121.08632426
 Q    498 497 385     0.837615663655    26.67433724   175.16915938
 Q    118 116  90     2.041519042282    81.01674056    96.71328304
 Q    500 118 116     1.654962235219   159.23648980   107.98724533
 Q    501 500 118     0.882779700718    21.42598318   197.81512063
 Q    153 152  93     2.111918559036   152.03410308   338.95575890
 Q    503 153 152     1.526106156203   106.30199762   317.54917306
 Q    504 503 153     0.828251169634    25.63308881   332.41367034
 Q     38  24  23     1.788435070110   156.40806226   323.01522932
 Q    506  38  24     1.486270500279   151.70475869   321.45976479
 Q    506  38  24     0.807650914690   163.13395315   251.62227255
 Q    256 254 114     1.991331213033   102.36072515   219.02430080
 Q    509 256 254     1.599187293596   161.33920453   326.45492337
 Q    510 509 256     0.857438044409    23.25531392   138.37994784
 Q    490 488 451     1.936233456998    98.39741146   216.68398717
 Q    512 490 488     1.548773708455   143.69329941    85.62465423
 Q    512 490 488     0.847407812095   166.21214425   108.58576791
 Q    274 273 272     1.964153761802   113.39458485   187.23418706
 Q    515 274 273     1.451688671858   128.61304472   119.67944998
 Q    516 515 274     0.791580697087    26.85479914   170.99669879
 Q    247 245 141     2.167809954770   100.07277057   174.98545340
 Q    518 247 245     1.543113735277   162.99947408   306.28419368
 Q    519 518 247     0.835104783845    24.80191157   117.65470842
 Q    198 197 104     2.937022301584   153.82398083   339.64766950
 Q    521 198 197     1.506983742447    52.51966581   304.12790495
 Q    522 521 198     0.831564790019    26.42727045   306.60247550
 Q    212 210 209     2.321572742776   121.75369420   354.39098427
 Q    524 212 210     1.527121475194    81.06071248   222.85582710
 Q    524 212 210     0.834745470188    63.74739999   204.38171283
 Q    225 224 121     3.271834347885    92.84518788   278.86013505
 Q    527 225 224     1.472718574610    47.32598610   177.85423127
 Q    528 527 225     0.818596359630    26.13540878   174.15279861
 Q    467 338  70     1.892749323075    95.67254042    67.67717189
 Q    530 467 338     1.514364553204    94.77097727    64.00937336
 Q    530 467 338     0.827103379270   111.47807425    43.52259357
 Q    372 371  34     2.617938119972   131.13825337   183.89782522
 Q    533 372 371     1.540811474516    71.95365068   165.47553333
 Q    533 372 371     0.841783820229    48.00659486   162.82170972
 Q    324 323 168     2.375310506018   112.51178320   151.83667003
 Q    536 324 323     1.671227094084    60.93959407   158.34135699
 Q    537 536 324     0.901443287179    22.38440603    39.02981319
 Q    309 308 269     2.129342621562   156.04428704   205.89870522
 Q    539 309 308     1.524795068198   101.30539655   215.77967872
 Q    540 539 309     0.824499848393    22.85405951   303.64406179
 Q    315 314 251     2.776706682385   147.64268670    88.55551189
 Q    542 315 314     1.604275537431   104.60174357    35.22837469
 Q    542 315 314     0.857612966320   106.77529889    57.69582236
 Q    407 259 257     2.312812141096    80.12559398   318.35726657
 Q    545 407 259     1.585591372328   165.15050559   141.61845800
 Q    545 407 259     0.846935652810   159.83195966    67.08583440
 Q    288 287 278     2.115514121910   169.41748439   276.74262485
 Q    548 288 289     1.414001414426    77.76559244   162.33500759
 Q    549 548 288     0.799312204336    30.22297868    39.64506338
 Q    511 510 509     1.960561144163    89.62508288   200.63694188
 Q    551 511 510     1.519638114815   154.86373570   239.04066023
 Q    551 511 510     0.850117638918   162.68762453   317.47037355
 Q     59  18  17     1.778032620623   128.21155276   135.93404329
 Q    554  59  18     1.560448653433   124.66277532   340.05386946
 Q    554  59  18     0.846167832052   139.10045762     7.40670767
 Q    136 134  68     1.934890177762   132.25471627   227.29301160
 Q    557 136 134     1.570636813525   128.50414258    89.16285312
 Q    557 136 134     0.848174510346   148.94457627   109.08848544
 Q    463 461 355     2.127980263066    96.29407450   294.09209423
 Q    560 463 461     1.548773708455   167.10943825   227.78118267
 Q    561 560 463     0.844866853415    24.44622201   215.91161362
 Q    274 273 272     2.006614063541    91.15569709    89.75962011
 Q    563 274 273     1.533786165018   138.46142136   282.81311279
 Q    564 563 274     0.824984848346    23.99499667   172.93570307
 Q    156 155 105     2.612967661491   125.34422063   303.48030763
 Q    566 156 155     1.628404126745    72.26679074   201.82641077
 Q    566 156 155     0.867236991831    85.47953707   182.20965429
 Q    138 137  36     2.209275899475   136.42988484   287.55172749
 Q    569 138 137     1.511985449665   103.38714493   228.76259583
 Q    569 138 137     0.820792300159    88.41049061   247.39749516
 Q     74  30  29     2.095089496895   121.47026058    12.49409664
 Q    572  74  30     1.439235908390   130.67517674   319.07338151
 Q    573 572  74     0.793158243984    25.97835156   158.84321975
 Q    421 419 239     2.208755305596   101.06978522    65.53789210
 Q    575 421 419     1.659246817083   144.85074943   196.72951582
 Q    576 575 421     0.894538987412    22.12156586   174.41027674
 Q    445 443 310     2.353444284448   142.11387117   277.17086855
 Q    578 445 443     1.659548131269    92.93380638   141.58029635
 Q    579 578 445     0.886397202162    21.35732744   153.42088602
 Q     56   9   7     2.186206760579    92.79364502   319.33151076
 Q    581  56   9     1.577402928868   115.57678522   261.33854465
 Q    582 581  56     0.857438044409    23.15196976   194.47111912
 Q    471 470 414     1.786672885561    90.71648293    91.03694932
 Q    584 471 470     1.530163389969   151.84452501    13.86649734
 Q    585 584 471     0.828311535595    25.12822253   138.36045492
 Q    322 320 223     1.979419106708   102.19418097   107.23651346
 Q    587 322 320     1.596903253175   157.30994587   277.26412953
 Q    588 587 322     0.871492971859    24.00729117   171.22211534
 Q    586 585 584     2.237610332475   102.79915979   244.32348287
 Q    590 586 585     1.496763174320   150.76961791   281.36930190
 Q    591 590 586     0.823771813065    24.76471877   195.61687420
 Q     50  11  10     1.856717533714   159.54872083   131.98236106
 Q    593  50  11     1.627851344564   149.97243871   238.23600805
 Q    594 593  50     0.863075894693    22.82946602   132.30714727
 Q    132 131 125     2.580620080523   156.92179659   229.20905284
 Q    596 132 131     1.551031914565    61.70645238   147.17110102
 Q    597 596 132     0.833366666000    24.06846079   349.90568521
 Q    213 212 210     2.153624851268   158.38176537   262.23694416
 Q    599 213 212     1.629570495560    91.85005570    11.09160293
 Q    600 599 213     0.886002257333    23.74306087   304.39891695
 Q    130 129 128     2.080624906128   104.71671938   239.06113645
 Q    602 130 129     1.528594125332   149.15209031   106.72683863
 Q    602 130 129     0.828311535595   174.75880018   130.64544679

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.949076396494     0.00000000     0.00000000
 H      1   2   0     2.071039836608   109.55785023     0.00000000
 C      1   2   3     2.952088529725   106.14365133   243.82603242
 H      4   1   2     2.134219583476   105.45663732   291.07035591
 H      4   1   2     2.048239975923   107.44465858    44.96940177
 C      4   1   2     2.861796665162   117.11879401   169.35275841
 H      7   4   1     2.042653221635   113.06055928   316.18869770
 H      7   4   1     2.022889820153   110.43489768   196.79515477
 C      7   4   1     2.896525467687   111.24463821    73.83859367
 H     10   7   4     2.141068883141   112.32213074    60.42157928
 H     10   7   4     2.056938902248   107.99404460   293.63912115
 O     10   7   4     2.793217232656   108.55635141   174.85204299
 H     13  10   7     1.910960734052   114.71718706   291.18899073
 O      1   2   3     2.570930561420   108.13251914   120.69765155
 H     15   1   2     1.785866184113   105.61611540   289.62692487
 O     11  10   7     5.518129742829   142.63758283   126.27548213
 H     17  11  10     1.958124700191    91.56809609    21.43366195
 H     17  11  10     1.871306015305   159.48381967   226.01698903
 O     16  15   1     3.863600422715   159.95343069   159.98332934
 H     20  16  15     1.895575232842    99.94815586   202.00056495
 H     20  16  15     1.789162525206    82.20323819    99.82022329
 O      5   4   1     5.789104378885   132.81940237    44.08943528
 H     23   5   4     1.841974137888   136.99833458   143.99309189
 H     23   5   4     1.849423132785    70.72680477   244.67396209
 O     18  17  11     3.551528994156   167.71231905    25.22945410
 H     26  18  17     1.836148778145   112.76448052    99.18639857
 H     26  18  17     1.857803592518   121.02876193   332.96311386
 O     20  16  15     4.923924315250    80.51368994   283.71948470
 H     29  20  16     1.821405846065   108.94595412   336.04755226
 H     29  20  16     1.845460527389    17.29075990   100.71251913
 O     24  23   5     3.515906444093   167.24916079   270.55948029
 H     32  24  23     1.832254915681   113.37105259   354.37415583
 H     32  24  23     1.835078789626   116.14757023   225.74974581
 O     20  16  15     5.691151130028   171.92429850   315.08795309
 H     35  20  22     1.861835830784   114.42852560   221.12867058
 H     35  20  22     1.877307623045     5.68906678   281.19364837
 O     24  23   5     5.139985608571   104.20297086    24.76958731
 H     38  24  23     1.822973658574    41.38692590   350.73627866
 H     38  24  23     1.831962542352    72.13983203   181.73311384
 O     14  13  10     4.602443420329   159.24857330   306.41592334
 H     41  14  13     1.733405311586    88.05817176   341.56264518
 H     41  14  13     1.833521328034   139.22476698   245.07248940
 O     28  26  18     5.263794748255   108.06116593    71.33915186
 H     44  28  26     1.869205676276   166.70593601    88.00356925
 H     44  28  26     1.825714090833    86.19042778   191.83242024
 O     46  44  28     3.465677358648   171.61620415   294.00325974
 H     47  46  44     1.867485460043   136.20918789   355.55909321
 H     47  46  44     1.730002734158    88.88742231   106.25493691
 O     11  10   7     4.895594418416   124.59674189   217.33918475
 H     50  11  10     1.736698414173    71.22710724   201.57636131
 H     50  11  10     1.852124430402    73.70793784   321.74893167
 O     27  26  18     4.062207973164   148.80615546   277.08653652
 H     53  27  26     1.942928888251    67.27778175   341.96471033
 H     53  27  26     1.801990365766    93.34490395    93.10580461
 O      9   7   4     5.114773402641   122.12223983   116.10073063
 H     56   9   7     1.816301109067   152.37530235   243.05466540
 H     56   9   7     1.875023561419    86.01358959   134.39186153
 O     18  17  11     5.241870035418   114.76438460   220.70550889
 H     59  18  17     1.752765557658    99.13349349   288.13583920
 H     59  18  17     1.888497412470    53.20356383   182.36568155
 O      6   4   1     5.180331863803   139.17553337   176.74188643
 H     62   6   4     1.808419530947    95.43333265   211.90263426
 H     62   6   4     1.897081750253    86.57518430   316.98825505
 O     28  26  18     3.887557536448   138.60574237   179.26309442
 H     65  28  26     1.828059763009   115.88180972   282.92260073
 H     65  28  26     1.864614906325   121.49986077   128.27524323
 O      2   1   3     5.410131137233   142.44775490    26.04419515
 H     68   2   1     1.821699913690   146.18880780   231.36244380
 H     68   2   1     1.745722415669   100.87549275    58.08129253
 O     65  28  26     5.662055959204    76.28793296    24.48278787
 H     71  65  28     1.881582765498   116.19458575    58.93926958
 H     71  65  28     1.766464399794    10.11066743    31.12241549
 O     30  29  20     5.685312601643    82.33646456   252.19594143
 H     74  30  29     1.768989581058    39.83912990    60.90148310
 H     74  30  29     1.840034400474    82.72023838   284.19570533
 O     19  17  11     3.774441171534   165.54879347   328.04949666
 H     77  19  17     1.939985890991   153.85057049   257.84960338
 H     77  19  17     1.793647772969    90.93693960    24.98311589
 O     29  20  16     5.336862291661   116.28508909   110.28070106
 H     80  29  20     1.805158354790     8.30068386   335.13430819
 H     80  29  20     1.924275748068   110.33589650   247.09239023
 O     58  56   9     3.316994247423   161.84307720   287.78321573
 H     83  58  56     1.822875709798   132.41293732   223.77686844
 H     83  58  56     1.769191439857   115.85719593    94.30152274
 O     22  20  16     3.963787843709   172.16835634   298.89433799
 H     86  22  20     1.884143194809   111.17404686    53.71174691
 H     86  22  20     1.904971420252    85.86411387   155.88490357
 O     76  74  30     3.624827726995   146.15811784   320.32940061
 H     89  76  74     1.864806414044   101.52224603   111.40853048
 H     89  76  74     1.950175396523    93.69292297     5.62230546
 O     21  20  16     3.418315569460   160.29135795   146.05595855
 H     92  21  20     1.862507021784   126.72124964   346.72632666
 H     92  21  20     1.803377045744   127.68565923   186.79503878
 O     25  23   5     3.190728570854   169.22206623    28.73790334
 H     95  25  23     1.875404431535    93.22609214    21.60960023
 H     95  25  23     1.905721113874   141.06490014   263.59906868
 O     13  10   7     5.859034852642   115.83906972    42.22684715
 H     98  13  10     1.826789564459    30.82169765   296.16811513
 H     98  13  10     1.864327607860   112.14461690    23.94950861
 O     30  29  20     3.954632910050   155.97483558   196.21151623
 H    101  30  29     1.908623395260   111.07095985   125.05627149
 H    101  30  29     1.871115172817    91.75889132   243.17726036
 Q    100  98  13     9.654355411440   101.01255923   139.92528386
 Q    104 100  98     2.997108031407    81.24145030    66.45465271
 Q    105 104 100     1.618117658346    24.23104931   322.83312393
 Q     84  83  58     5.951557380384   114.56541953    43.59004299
 Q    107  84  83     2.942516586619   114.95583769   201.74030580
 Q    107  84  83     1.616351153825    88.72373402   202.43311566
 Q    107  84  83     5.506144427712   112.71966466   106.18922980
 Q    110 107  84     3.007990531715   131.99840125   158.85323414
 Q    111 110 107     1.639058295211    23.99552321    39.23985122
 Q     94  92  21     6.322482569654   145.48420242   273.93452983
 Q    113  94  92     2.905081339056   154.11369610   149.52158395
 Q    114 113  94     1.531261306205    25.63228536   204.23192610
 Q     90  89  76     5.082239175280    98.00747627   145.55030728
 Q    116  90  89     2.964281059132    50.21270831   357.03761759
 Q    116  90  89     1.613033743568    74.97031626     7.00087612
 Q     43  41  14     8.167902652297   108.81313289   202.05303888
 Q    119  43  41     2.753299200488   131.71865492   306.04901201
 Q    119  43  41     1.542414798473   113.18974483   281.73670341
 Q    117 116  90     4.993491803688    99.19146207   243.08373806
 Q    122 117 116     2.821836357332    85.39055092   151.19755698
 Q    122 117 116     1.570861489472    95.75603471   175.58372094
 Q     57  56   9     4.282513024825   162.16685827   134.72069401
 Q    125  57  56     3.034937824167    77.09573133    60.38059582
 Q    125  57  56     1.620102673598    56.99163901    65.01635918
 Q     72  71  65     5.336996116366   150.92565054   137.72359853
 Q    128  72  71     2.972161359552   117.19280459     5.67503948
 Q    129 128  72     1.617786585676    24.95101870   180.94722973
 Q    125  57  56     3.752712537183   142.26290539   282.67838823
 Q    131 125  57     2.989532409623    75.27371169   228.40506226
 Q    131 125  57     1.621644894484    82.37905045   252.58107711
 Q     68   2   1     3.664850890494    90.13931262   332.30492603
 Q    134  68   2     2.907047470216   117.29497336   127.53021734
 Q    134  68   2     1.573133163095   141.90772727   128.77676589
 Q     36  35  20     4.525174043861   108.70474701    75.48800793
 Q    137  36  35     2.912937901287   137.45072594   208.64345154
 Q    138 137  36     1.608932850650    25.87937592    20.82681458
 Q    115 114 113     6.719271979462    87.00976727    86.63309926
 Q    140 115 114     2.743814669477    78.53943705   101.88265219
 Q    141 140 115     1.533358765792    28.16995582   118.51406374
 Q    102 101  30     6.122479369937    83.89516268   200.68254189
 Q    143 102 101     2.848977592590    37.05301850   336.69026560
 Q    143 102 101     1.560712446879    60.54976860   324.27166520
 Q    109 107  84     3.957070280334   103.77268341    91.77874663
 Q    146 109 107     2.877662646436   110.80508559    89.56686159
 Q    147 146 109     1.576647788791    24.86839963   165.86459897
 Q    121 119  43     3.587594176161    85.24687595    26.42450639
 Q    149 121 119     3.088531764011   159.87596567     7.75103269
 Q    150 149 121     1.644604671613    21.80654277   158.18279863
 Q     93  92  21     9.676597264519    96.78547512   113.44607922
 Q    152  93  92     2.965425301836    96.77247711    83.10639089
 Q    153 152  93     1.602706134848    24.80561525   181.91968371
 Q    105 104 100     3.930403221449   136.49024507   164.03804019
 Q    155 105 104     2.868402593825    61.87945034   151.03408167
 Q    155 105 104     1.602706134848    56.19974443   182.85766130
 Q    139 138 137     4.292840576629   118.89223775   246.10600613
 Q    158 139 138     2.958734256537   148.68468753   216.28969159
 Q    159 158 139     1.626701897143    25.11999679   258.35263566
 Q     88  86  22     6.439087557353   104.92887271    84.43799342
 Q    161  88  86     2.778025966688    99.08453104   170.69005844
 Q    161  88  86     1.518615714188    72.07409437   166.68399913
 Q    123 122 117     8.059477035160   136.29014967   111.72931470
 Q    164 123 122     2.841949576722    73.42041834   227.52008258
 Q    164 123 122     1.519085946655    72.55150586   255.39907373
 Q    113  94  92     4.079270527966    56.79277067   166.04042598
 Q    167 113  94     2.883365412746    86.19279200    65.03251490
 Q    168 167 113     1.565852206856    25.20847417   307.24481833
 Q     55  53  27     7.070328949904   114.78938716   165.40047094
 Q    170  55  53     2.917409122877   145.42503314   236.66699771
 Q    171 170  55     1.588831567662    25.15569510   338.43758696
 Q     82  80  29     4.606088736338   155.55436767   229.79091508
 Q    173  82  80     2.978822244977    78.64620545   199.87352209
 Q    173  82  80     1.620102673598    57.75248616   211.98734221
 Q     40  38  24     7.749835763970   122.22818725   124.57475849
 Q    176  40  38     2.787650308864    94.65531443   235.85334074
 Q    177 176  40     1.553488214701    26.57135955    23.73065575
 Q     53  27  26     6.397720783716    98.99943057   226.29921880
 Q    179  53  27     2.800941340626    65.11462775   204.62986033
 Q    179  53  27     1.571770552910    56.32162955   234.67121738
 Q     79  77  19     5.774620902504   154.24475835   202.18260463
 Q    182  79  77     2.863168960335   114.85691250    58.54774302
 Q    182  79  77     1.595448223253   119.63226409    28.87005654
 Q    131 125  57     4.184836817121   117.48187396    96.68719382
 Q    185 131 125     3.076773608932    75.89305013   355.82482981
 Q    186 185 131     1.666498467618    23.04974308   330.93622369
 Q    179  53  27     4.390798089903   125.14301933    33.38242432
 Q    188 179  53     3.011253542235    77.76875154    79.32100903
 Q    188 179  53     1.627031155702    54.04150221    85.73888403
 Q    176  40  38     5.319134308231   116.35664659    16.28731289
 Q    191 176  40     2.805209177262   104.57105458   229.14390856
 Q    191 176  40     1.564825605408   131.28211750   228.51990412
 Q    188 179  53     4.735715525817   145.98743821   291.03352685
 Q    194 188 179     2.913673367862    69.92645283    28.68279673
 Q    195 194 188     1.592423674138    25.49060566   291.91218992
 Q    104 100  98     4.630561721081   101.48305891   224.72290016
 Q    197 104 100     2.943911906241    58.06867297   130.11968684
 Q    198 197 104     1.561055624025    22.77096811    38.88645727
 Q    160 159 158     3.801732606699    81.44221800   189.84196574
 Q    200 160 159     2.670671797006   141.00749935   273.74925907
 Q    200 160 159     1.527525377964   156.83651203   326.46371406
 Q    148 147 146     6.277589439392   131.13352311   121.92567032
 Q    203 148 147     2.809915373845   107.23195976    71.30496201
 Q    203 148 147     1.564939705493   116.39773189    42.98823943
 Q     62   6   4     3.260749686470   126.99558637    97.68385734
 Q    206  62   6     3.013742916713   152.61623129   180.10755381
 Q    207 206  62     1.640147298251    23.81694168   175.65886016
 Q     66  65  28     4.017479539871   140.93074868    37.47297922
 Q    209  66  65     3.100245324807    71.81837742   199.63145490
 Q    209  66  65     1.648941716780    53.87334639   187.65813226
 Q    210 209  66     4.269693913684   155.49952736   107.50844426
 Q    212 210 209     2.728871846590    70.64197021   135.19634267
 Q    213 212 210     1.524600314237    27.45784262    50.66357013
 Q    135 134  68     6.077665966887   134.80781518    72.67895507
 Q    215 135 134     2.865226170736    65.70647796   177.50963044
 Q    215 135 134     1.583879119444    43.70171367   159.84296370
 Q    161  88  86     5.031003232298   117.49663459   357.41617550
 Q    218 161  88     2.890478048580    56.09383299   145.82179158
 Q    219 218 161     1.563912505050    22.93351165    47.81234076
 Q    218 161  88     7.720265601635   129.93759915    26.81571323
 Q    221 218 161     2.972401650712   101.80095195   250.06068840
 Q    221 218 161     1.610818341144   123.34474182   263.60823574
 Q    121 119  43     6.293043389173    86.15011124   295.04922978
 Q    224 121 119     2.753039785667    23.50329357   263.27770187
 Q    225 224 121     1.523311506825    26.27832003   201.26787567
 Q     74  30  29     6.533152488220   169.18909672    76.43196383
 Q    227  74  75     3.112488514924   126.71257752   184.81999067
 Q    227  74  75     1.663495765238   112.67687525   202.80333556
 Q    215 135 134     5.879569396019    98.71969611   322.22769856
 Q    230 215 135     2.793089381998   132.63840225   135.60819603
 Q    231 230 215     1.542414798473    27.61111954   358.45824508
 Q     67  65  28     5.124085712803   156.55320894   174.68801862
 Q    233  67  65     3.139790065577    99.47316335    19.65280405
 Q    233  67  65     1.651754689406   114.83361978     2.62391232
 Q    106 105 104     4.055697456331    84.94264049   106.25333209
 Q    236 106 105     2.937415006037   155.04506333   147.34973718
 Q    236 106 105     1.575288218729   174.48813687    53.34856784
 Q    207 206  62     7.973524700553   114.10832003   254.70198472
 Q    239 207 206     3.071429967279    94.22125625   268.74533525
 Q    240 239 207     1.633165130919    21.31287721    85.63326253
 Q     60  59  18     4.952741112935   162.84701629   291.31465300
 Q    242  60  59     2.904097774310    61.94842135   133.59017852
 Q    243 242  60     1.580719482830    25.77435633    63.13258023
 Q    141 140 115     4.269442993839   109.17747946    53.65494880
 Q    245 141 140     2.700523775047    79.44540700   260.95904963
 Q    245 141 140     1.498732730580    86.80713689   232.64068149
 Q    194 188 179     5.520750083464   152.57740576   310.75206824
 Q    248 194 188     2.799474762245    41.98326285    97.03362879
 Q    249 248 194     1.568017269342    26.93248223   171.30169798
 Q    239 207 206     6.171337516695   120.93966500    29.00557170
 Q    251 239 207     3.032583607605    42.00399175   254.54812369
 Q    252 251 239     1.643518622052    24.28388510   141.74015724
 Q    114 113  94     4.864677762078    93.83663585    55.86742058
 Q    254 114 113     2.912263560430    97.66132949    71.86391576
 Q    254 114 113     1.563113104689   116.45158373    54.78053519
 Q    174 173  82     4.054508599345   138.37143098   208.83517932
 Q    257 174 173     2.821836357332    68.53488793   214.84869375
 Q    257 174 173     1.529277730700    54.47484067   239.57628605
 Q    224 121 119     5.605961042027   135.62257756   345.69187251
 Q    260 224 121     3.160026688407   109.33202651    27.15328387
 Q    261 260 224     1.673021409973    20.90493076   356.24718225
 Q    142 141 140     3.889394279144   118.10736076   126.65147830
 Q    263 142 141     2.709896267502   131.59087190    49.64051382
 Q    263 142 141     1.490130239513   156.92379262    30.43799683
 Q     40  38  24     4.024761771460   154.06027061   219.96011260
 Q    266  40  38     2.935225900027    73.08341402   237.11959872
 Q    266  40  38     1.584893379185    76.42715330   262.20566100
 Q    172 171 170     6.665699221376   102.42693256   180.41736983
 Q    269 172 171     3.036878678940    13.06316435    66.99380973
 Q    269 172 171     1.621314542076    31.85204497   103.87593911
 Q    185 131 125     8.844019253084   141.72337863   257.51983370
 Q    272 185 131     2.918021085446    43.07525409    15.69889909
 Q    273 272 185     1.592199404906    23.90805411   136.13648441
 Q    254 114 113     4.739296008654    62.94428395   209.31082659
 Q    275 254 114     2.945185316396    66.96716028    93.89543385
 Q    276 275 254     1.617676213062    25.55871453   307.67628234
 Q    138 137  36     7.172326027545   150.48564051    82.44313622
 Q    278 138 137     3.111283580666   125.28359433   240.53752492
 Q    278 138 137     1.662099809471   115.77117961   218.72858326
 Q     77  19  17     3.686080246548   100.15333286   128.39121816
 Q    281  77  19     2.995916290920   130.16075734   106.41330206
 Q    281  77  19     1.605711315836   153.74207105   110.22367567
 Q    166 164 123     4.138198211241   101.58455099    85.59131220
 Q    284 166 164     2.720746285642   122.99873447   115.14344017
 Q    284 166 164     1.517557158398   134.39525857    83.73726412
 Q    278 138 137     4.800090373223    77.53861795    63.96640311
 Q    287 278 138     2.879027379062    63.95623417   311.15933405
 Q    287 278 138     1.576194729072    44.84373960   289.01308019
 Q    283 281  77     4.070112134172   100.44555044   233.87109744
 Q    290 283 281     2.945912732202   119.55374240   204.86342904
 Q    290 283 281     1.603708487554   136.46559613   226.88825843
 Q    268 266  40     3.422596100079   106.01988257   165.11395431
 Q    293 268 266     3.069859959147   145.96455039   166.91078999
 Q    293 268 266     1.662636854239   167.19803364   195.92897769
 Q    216 215 135     5.336159656902   169.19249469   183.36170448
 Q    296 216 217     2.913183077443    75.03904597   167.02812923
 Q    297 296 216     1.570747819550    23.18384842    17.91782409
 Q    208 207 206     3.681863566144   108.42593184   188.74298633
 Q    299 208 207     2.906187451505   158.77489321    75.39850360
 Q    300 299 208     1.565966232140    24.90465373   212.76826291
 Q    233  67  65     3.884341146856    80.20396557   137.31579562
 Q    302 233  67     3.037407787732    73.56237690    67.17202779
 Q    302 233  67     1.622415455181    66.63411045    43.36490797
 Q    152  93  92     4.187609235295    65.53069740   247.48812748
 Q    305 152  93     3.080717299863    97.48657351   113.84804379
 Q    306 305 152     1.655749526336    22.08401959    45.81093140
 Q    269 172 171     4.447726487234   129.78355141   119.36814417
 Q    308 269 172     2.972701987349   146.72388668    37.26903891
 Q    308 269 172     1.590067269567   171.37174509    38.79301315
 Q    242  60  59     4.201188888470    85.40781628   357.80483939
 Q    311 242  60     2.886954845441    76.80109318   117.11180090
 Q    312 311 242     1.558078910922    25.67839781    45.11532919
 Q    251 239 207     6.952754189056    64.76895985    70.99362646
 Q    314 251 239     2.823923678431   128.35309767   198.85165529
 Q    314 251 239     1.553373273470   127.02107963   232.05131630
 Q     80  29  20     3.094192122824   107.79358801   134.74631720
 Q    317  80  29     3.096211171732   160.79187304   206.73264962
 Q    317  80  29     1.647208269029   172.36793370   103.46617028
 Q    223 221 218     4.139880624907   119.11821880   108.00973182
 Q    320 223 221     2.864041896732   133.92250862   155.71885122
 Q    320 223 221     1.550727273749   154.08060722   182.50639718
 Q    168 167 113     3.948668560044   132.67447967   146.14151032
 Q    323 168 167     2.924011540802    61.57554570   184.39274418
 Q    323 168 167     1.600811089546    60.27024921   155.83167066
 Q    270 269 271     6.321126856206   107.92110535    17.27358256
 Q    326 270 269     3.009592815318    39.53803930   351.81501331
 Q    326 270 269     1.613033743568    64.06133565   344.13005864
 Q    294 293 268     3.661390103368   122.58303292    34.65124963
 Q    329 294 293     2.907354558103    78.41160794    12.02693291
 Q    329 294 293     1.599025465913    94.49188868   351.55455306
 Q    145 143 102     3.924538539302   104.41545481   210.07199104
 Q    332 145 143     2.902314213633   133.23384914   107.84623586
 Q    332 145 143     1.589393369443   156.93624759   117.27822439
 Q     98  13  10     3.667480852002   146.76178767   228.58874129
 Q    335  98  13     2.807690453229   116.56863727   264.68472306
 Q    336 335  98     1.542877777561    26.30998189   162.56856974
 Q     70  68   2     5.113097480885   145.96233009   107.21885660
 Q    338  70  68     2.993352442212    65.21087651    95.68171603
 Q    338  70  68     1.628786077238    47.58842890   115.74169895
 Q    326 270 269     3.735735734453   115.99636122   204.99301253
 Q    341 326 270     2.843959353470    93.20627562   212.05270762
 Q    341 326 270     1.561169999643    77.87633796   232.41795620
 Q    262 261 260     3.809286673001    81.80127871   231.52164018
 Q    344 262 261     2.626991215120   119.23285911    77.22323257
 Q    345 344 262     1.513787409595    31.23237079   195.54917108
 Q    311 242  60     3.850870543490   156.55973943   334.99275439
 Q    347 311 242     2.899975473721    94.42727659   343.91570901
 Q    347 311 242     1.583202585298    71.07192850   336.80078077
 Q    247 245 141     3.848041118163   123.81262786   269.39960853
 Q    350 247 245     2.913060491945   146.33933544   178.94761629
 Q    351 350 247     1.568017269342    25.54073645   144.35044117
 Q    119  43  41     4.450535738456    79.95796727    81.75033361
 Q    353 119  43     3.029991856709    83.84773971    33.64185189
 Q    354 353 119     1.639385072080    22.74727002   347.76952617
 Q    189 188 179     4.302479392296   120.26285960   209.20741398
 Q    356 189 188     2.964401526532    70.93189181   152.10984211
 Q    356 189 188     1.622415455181    62.40367337   177.46921120
 Q    143 102 101     4.233787910479   126.17429992    16.61070011
 Q    359 143 102     3.055167644217   133.47986726   106.26307361
 Q    360 359 143     1.632290260021    21.59043495   121.51425661
 Q    197 104 100     3.535454882651   107.87056213   296.65254844
 Q    362 197 104     2.929380286259    96.49187835   167.74635691
 Q    363 362 197     1.606822919511    25.39796018   322.72137842
 Q     35  20  22     3.361694789810   118.16018221    88.84928650
 Q    365  35  20     2.943790600354   155.71616521    44.26754923
 Q    365  35  20     1.600587995533   166.92778469   118.14850604
 Q    319 317  80     4.305051628410    99.15068191   211.72051014
 Q    368 319 317     2.970659099436   141.55380369   241.40965975
 Q    368 319 317     1.606711793751   145.75190575   279.53701021
 Q     34  32  24     6.455316643831   149.43149150   140.37545436
 Q    371  34  32     2.975223618151    47.77221431     8.20074770
 Q    371  34  32     1.579928586360    22.94634849     0.67842120
 Q    287 278 138     4.158342250347   118.38723986   112.62150920
 Q    374 287 278     3.009830118122    93.17636105   161.41449808
 Q    375 374 287     1.610264014296    23.88105675   340.01490946
 Q    340 338  70     4.166749709582    95.24403087    96.45941481
 Q    377 340 338     2.905327178215   133.27451546    44.91056802
 Q    378 377 340     1.570293057577    22.79150085   203.57972929
 Q    316 314 251     3.886087517238   113.66837786    64.19087069
 Q    380 316 314     2.943790600354   134.19368586   129.66720534
 Q    380 316 314     1.583202585298   156.51076121   113.22684115
 Q    221 218 161     3.823416157824    25.84257268    81.08753087
 Q    383 221 218     2.796283894768    78.44696493   295.17020535
 Q    383 221 218     1.521669627750    80.24657747   320.49176216
 Q    366 365  35     5.077705022748   140.48595894   115.43845188
 Q    386 366 365     2.895477331063    50.49979248   265.50806277
 Q    387 386 366     1.575288218729    23.93855300   286.87758315
 Q    346 345 344     3.974045086403   132.16380031   163.18907187
 Q    389 346 345     2.941181313661   175.28387222   207.93158682
 Q    390 389 346     1.598578748355    24.79911896   105.36392011
 Q    234 233  67     3.938662572961   100.03960981    62.48867785
 Q    392 234 233     2.875490145989    81.70408593   165.43545447
 Q    392 234 233     1.578798046976    65.06939561   185.59327981
 Q    186 185 131     5.053913475705    96.38706021   188.62821600
 Q    395 186 185     2.995618281720   131.76236178    47.29374217
 Q    396 395 186     1.560712446879    23.21639037   290.28678376
 Q    107  84  83     4.076993807091   135.98752279    22.14154871
 Q    398 107  84     2.875055448905    76.37890071    12.14948510
 Q    398 107  84     1.575401561048    58.90129083   351.81221918
 Q    208 207 206     3.905337490641   110.92489702   117.34591573
 Q    401 208 207     3.040756672061   127.12805789   341.49381729
 Q    401 208 207     1.618669295650   142.72477894   319.70602963
 Q    186 185 131     4.580822440462   134.63195653   136.43343973
 Q    404 186 185     2.796092326923    71.09494161   120.27859994
 Q    404 186 185     1.524600314237    45.98133482   110.79758290
 Q    259 257 174     3.542921532747   128.36043473   100.42881670
 Q    407 259 257     2.878407126264   145.74960723   230.46571784
 Q    408 407 259     1.563912505050    26.08207301   177.67382454
 Q    235 233  67     3.538685637687    97.37847485   294.96988497
 Q    410 235 233     2.825503955714   150.91424309    93.57882897
 Q    411 410 235     1.548422729046    26.98070550   228.36181761
 Q    346 345 344     4.975509314379   107.37102566    89.40192135
 Q    413 346 345     2.862545271357   139.28904204   296.39605106
 Q    413 346 345     1.561284366883   113.57457697   287.46253542
 Q    204 203 148     4.039507863203   136.73588942    71.64262397
 Q    416 204 203     3.092575934611    61.87248503   155.55774319
 Q    417 416 204     1.671206099787    22.31437057   273.78413453
 Q    239 207 206     7.614283245417    59.74493876   175.54132658
 Q    419 239 207     3.071081145945    65.58649479   341.58018012
 Q    419 239 207     1.636223495266    79.01992694   357.61489816
 Q    318 317  80     5.561223537194    95.44457954   303.99341640
 Q    422 318 317     3.162003699944    75.32709878    72.32936208
 Q    423 422 318     1.654886594928    20.34600868   149.11801460
 Q    193 191 176     3.827803433512   116.06113147   147.70093242
 Q    425 193 191     2.984810314875   136.54780682   199.08358376
 Q    426 425 193     1.622635548169    23.30465345   166.84672516
 Q    258 257 174     4.842015296692    91.44672393   192.26782067
 Q    428 258 257     2.712859666938   121.08722767   359.44981638
 Q    429 428 258     1.536499586644    28.95902024   135.42201369
 Q    236 106 105     4.617046088420   101.84575289   265.97222820
 Q    431 236 106     2.845026469904   130.56977037    32.73308447
 Q    431 236 106     1.558766349257   137.22878270   358.16825803
 Q    280 278 138     3.706417328721    85.45167721    31.26213815
 Q    434 280 278     2.869522844832   149.54637836    49.40420749
 Q    435 434 280     1.533009388481    23.93682245   160.19152180
 Q    163 161  88     3.941698745239   129.49055082    23.47949659
 Q    437 163 161     3.029697199275   153.68533484   240.66342940
 Q    437 163 161     1.631852648684   164.41572048   302.02500037
 Q    363 362 197     4.810791437915   144.21405228   167.92034840
 Q    440 363 362     2.798390275530    55.86768198   138.35979119
 Q    440 363 362     1.524248929379    39.05741220   164.58036530
 Q    310 308 309     3.817901589951   121.19870469   113.87120061
 Q    443 310 308     2.953539781855   163.80572202    19.46293903
 Q    443 310 308     1.617455445239   163.43655283   282.89305052
 Q    229 227  74     3.811723297195   106.33187315    28.92940774
 Q    446 229 227     2.910791729022   140.98369842    75.19316605
 Q    447 446 229     1.577779868917    25.43524692   189.06519567
 Q    364 363 362     3.749761430356   117.33643920   233.88824490
 Q    449 364 363     3.145017559986   151.61288836   274.68393917
 Q    450 449 364     1.695390841900    22.17330930   135.68221616
 Q    382 380 316     4.050675464397    97.39370970   293.78710270
 Q    452 382 380     2.756928444960   126.71162282   124.71538691
 Q    453 452 382     1.490250058613    28.17261631   159.96829286
 Q     53  27  26     3.715847451918   175.57438927   135.23420381
 Q    455  53  55     2.983194720540   143.83375619   108.56358065
 Q    455  53  55     1.611926422957   160.82257263    73.71686283
 Q    304 302 233     3.683851338698    90.21909740   209.07410187
 Q    458 304 302     3.079094038847   135.16827546   260.78690569
 Q    459 458 304     1.620873967464    21.60338448   134.49729421
 Q    355 354 353     3.697059744762    99.44102672   260.08462623
 Q    461 355 354     2.901760471900   142.19262724   177.81869368
 Q    461 355 354     1.586019573728   150.92048628   135.41594489
 Q    185 131 125     3.809286673001   171.30514694   308.04399819
 Q    464 185 187     2.901145079347    97.73841342   184.31941985
 Q    465 464 185     1.595112445448    25.85077984   328.67834261
 Q    338  70  68     4.603994971410    95.00666654    24.86253784
 Q    467 338  70     3.005258747683   170.89402486   185.55732646
 Q    467 338  70     1.646883044451   163.16990070   336.59696676
 Q    414 413 346     3.979657354539   176.76906291   150.76783087
 Q    470 414 415     2.968855383894    77.41484548   157.49137454
 Q    470 414 415     1.573927474260    58.91166762   172.73237853
 Q    322 320 223     4.091115238914   106.06423444   218.52991128
 Q    473 322 320     3.061881215882    91.40975920    74.55093674
 Q    473 322 320     1.630648611954   113.00559951    69.35040007
 Q    312 311 242     3.819351103475   152.62472862   202.52397581
 Q    476 312 311     2.856613434538    92.29790375    79.91889326
 Q    477 476 312     1.569724419841    25.95759973   303.97034742
 Q    392 234 233     4.303973135910   116.84838816    58.79553811
 Q    479 392 234     3.060773032575    82.79136161   247.17781546
 Q    480 479 392     1.623515621751    22.22925694   346.29285998
 Q     84  83  58     3.812191700222   173.80582522    22.96155761
 Q    482  84  83     2.980979335834    94.00029981   185.36968426
 Q    483 482  84     1.568927980770    22.81614557    31.92321741
 Q    273 272 185     4.392058534146   163.09516214   160.35056697
 Q    485 273 272     2.987142408514    86.09501020   199.46502075
 Q    486 485 273     1.625933367874    23.49629708   304.88209016
 Q    451 450 449     3.648297267323   102.63265595   247.07465457
 Q    488 451 450     2.902929358341   145.14952887   227.86596182
 Q    488 451 450     1.601257184327   163.14344260   180.78920072
 Q    282 281  77     4.800983039626   147.34500303    89.23564511
 Q    491 282 281     2.477848222935    79.45227644   266.09588742
 Q    491 282 281     1.438552080072    50.19524091   250.56241375
 Q    390 389 391     4.453222933319   125.68697378   138.51233928
 Q    494 390 389     3.029048852024    66.47022506   144.25304892
 Q    494 390 389     1.606489519171    55.32644325   121.60024940
 Q    385 383 221     3.759225315850   132.86043385    77.21992065
 Q    497 385 383     2.850481341589   118.67836022   121.08632426
 Q    498 497 385     1.582864209790    26.67433724   175.16915938
 Q    118 116  90     3.857911887098    81.01674056    96.71328304
 Q    500 118 116     3.127425386545   159.23648980   107.98724533
 Q    501 500 118     1.668211870942    21.42598318   197.81512063
 Q    153 152  93     3.990947693723   152.03410308   338.95575890
 Q    503 153 152     2.883922686514   106.30199762   317.54917306
 Q    504 503 153     1.565167880708    25.63308881   332.41367034
 Q     38  24  23     3.379652490808   156.40806226   323.01522932
 Q    506  38  24     2.808644206454   151.70475869   321.45976479
 Q    506  38  24     1.526239040576   163.13395315   251.62227255
 Q    256 254 114     3.763070634562   102.36072515   219.02430080
 Q    509 256 254     3.022026021744   161.33920453   326.45492337
 Q    510 509 256     1.620323080738    23.25531392   138.37994784
 Q    490 488 451     3.658950965063    98.39741146   216.68398717
 Q    512 490 488     2.926758152397   143.69329941    85.62465423
 Q    512 490 488     1.601368688605   166.21214425   108.58576791
 Q    274 273 272     3.711712694717   113.39458485   187.23418706
 Q    515 274 273     2.743294021527   128.61304472   119.67944998
 Q    516 515 274     1.495870730392    26.85479914   170.99669879
 Q    247 245 141     4.096567124904   100.07277057   174.98545340
 Q    518 247 245     2.916062353165   162.99947408   306.28419368
 Q    519 518 247     1.578119334594    24.80191157   117.65470842
 Q    198 197 104     5.550167799212   153.82398083   339.64766950
 Q    521 198 197     2.847786561497    52.51966581   304.12790495
 Q    522 521 198     1.571429715748    26.42727045   306.60247550
 Q    212 210 209     4.387136683823   121.75369420   354.39098427
 Q    524 212 210     2.885841361347    81.06071248   222.85582710
 Q    524 212 210     1.577440330187    63.74739999   204.38171283
 Q    225 224 121     6.182870873059    92.84518788   278.86013505
 Q    527 225 224     2.783034778351    47.32598610   177.85423127
 Q    528 527 225     1.546922933926    26.13540878   174.15279861
 Q    467 338  70     3.576777860776    95.67254042    67.67717189
 Q    530 467 338     2.861734272473    94.77097727    64.00937336
 Q    530 467 338     1.562998871261   111.47807425    43.52259357
 Q    372 371  34     4.947186082299   131.13825337   183.89782522
 Q    533 372 371     2.911711710839    71.95365068   165.47553333
 Q    533 372 371     1.590740884200    48.00659486   162.82170972
 Q    324 323 168     4.488686339400   112.51178320   151.83667003
 Q    536 324 323     3.158161515408    60.93959407   158.34135699
 Q    537 536 324     1.703480938030    22.38440603    39.02981319
 Q    309 308 269     4.023874400038   156.04428704   205.89870522
 Q    539 309 308     2.881445089247   101.30539655   215.77967872
 Q    540 539 309     1.558078910922    22.85405951   303.64406179
 Q    315 314 251     5.247215183936   147.64268670    88.55551189
 Q    542 315 314     3.031641409094   104.60174357    35.22837469
 Q    542 315 314     1.620653635244   106.77529889    57.69582236
 Q    407 259 257     4.370581545879    80.12559398   318.35726657
 Q    545 407 259     2.996333454008   165.15050559   141.61845800
 Q    545 407 259     1.600476436864   159.83195966    67.08583440
 Q    288 287 278     3.997742322853   169.41748439   276.74262485
 Q    548 288 289     2.672075426243    77.76559244   162.33500759
 Q    549 548 288     1.510481161695    30.22297868    39.64506338
 Q    511 510 509     3.704923631275    89.62508288   200.63694188
 Q    551 511 510     2.871699859670   154.86373570   239.04066023
 Q    551 511 510     1.606489519171   162.68762453   317.47037355
 Q     59  18  17     3.359994710156   128.21155276   135.93404329
 Q    554  59  18     2.948820601034   124.66277532   340.05386946
 Q    554  59  18     1.599025465913   139.10045762     7.40670767
 Q    136 134  68     3.656412535184   132.25471627   227.29301160
 Q    557 136 134     2.968073433417   128.50414258    89.16285312
 Q    557 136 134     1.602817538326   148.94457627   109.08848544
 Q    463 461 355     4.021299915585    96.29407450   294.09209423
 Q    560 463 461     2.926758152397   167.10943825   227.78118267
 Q    561 560 463     1.596566972583    24.44622201   215.91161362
 Q    274 273 272     3.791951036567    91.15569709    89.75962011
 Q    563 274 273     2.898435799881   138.46142136   282.81311279
 Q    564 563 274     1.558995428008    23.99499667   172.93570307
 Q    156 155 105     4.937793277011   125.34422063   303.48030763
 Q    566 156 155     3.077237834895    72.26679074   201.82641077
 Q    566 156 155     1.638840407766    85.47953707   182.20965429
 Q    138 137  36     4.174926404280   136.42988484   287.55172749
 Q    569 138 137     2.857238418341   103.38714493   228.76259583
 Q    569 138 137     1.551072660131    88.41049061   247.39749516
 Q     74  30  29     3.959145375187   121.47026058    12.49409664
 Q    572  74  30     2.719761708963   130.67517674   319.07338151
 Q    573 572  74     1.498851861992    25.97835156   158.84321975
 Q    421 419 239     4.173942624423   101.06978522    65.53789210
 Q    575 421 419     3.135522072867   144.85074943   196.72951582
 Q    576 575 421     1.690433702324    22.12156586   174.41027674
 Q    445 443 310     4.447365169049   142.11387117   277.17086855
 Q    578 445 443     3.136091474160    92.93380638   141.58029635
 Q    579 578 445     1.675047957960    21.35732744   153.42088602
 Q     56   9   7     4.131332049621    92.79364502   319.33151076
 Q    581  56   9     2.980859538405   115.57678522   261.33854465
 Q    582 581  56     1.620323080738    23.15196976   194.47111912
 Q    471 470 414     3.376322444614    90.71648293    91.03694932
 Q    584 471 470     2.891589747193   151.84452501    13.86649734
 Q    585 584 471     1.565281955843    25.12822253   138.36045492
 Q    322 320 223     3.740560015929   102.19418097   107.23651346
 Q    587 322 320     3.017709810868   157.30994587   277.26412953
 Q    588 587 322     1.646883044451    24.00729117   171.22211534
 Q    586 585 584     4.228470722811   102.79915979   244.32348287
 Q    590 586 585     2.828472486803   150.76961791   281.36930190
 Q    591 590 586     1.556703123536    24.76471877   195.61687420
 Q     50  11  10     3.508687646769   159.54872083   131.98236106
 Q    593  50  11     3.076193227962   149.97243871   238.23600805
 Q    594 593  50     1.630977073759    22.82946602   132.30714727
 Q    132 131 125     4.876665207887   156.92179659   229.20905284
 Q    596 132 131     2.931025543500    61.70645238   147.17110102
 Q    597 596 132     1.574834767879    24.06846079   349.90568521
 Q    213 212 210     4.069761164104   158.38176537   262.23694416
 Q    599 213 212     3.079441952527    91.85005570    11.09160293
 Q    600 599 213     1.674301620396    23.74306087   304.39891695
 Q    130 129 128     3.931811259997   104.71671938   239.06113645
 Q    602 130 129     2.888624266799   149.15209031   106.72683863
 Q    602 130 129     1.565281955843   174.75880018   130.64544679

---------------------
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 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4

-------------------------
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 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4

-------------------------------------
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 final069.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    604
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   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 = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    236609
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    280935
          la=0 lb=0:  62136 shell pairs
          la=1 lb=0:  68019 shell pairs
          la=1 lb=1:  18677 shell pairs
          la=2 lb=0:  35331 shell pairs
          la=2 lb=1:  20162 shell pairs
          la=2 lb=2:   5333 shell pairs
          la=3 lb=0:  13826 shell pairs
          la=3 lb=1:   8075 shell pairs
          la=3 lb=2:   4173 shell pairs
          la=3 lb=3:    877 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5102.724244896817 Eh

SHARK setup successfully completed in   8.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 337.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final069.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5102.7242448968 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                        ... 3.938e-06
Time for diagonalization                   ...    1.076 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.248 sec
Total time needed                          ...    2.367 sec

Time for model grid setup =    1.963 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 (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.955727993
     EX              =   -294.662236965
     EC              =    -11.599345575
     EX+EC           =   -306.261582540
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.3 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                  ...   438883
Total number of batches                      ...     7041
Average number of points per batch           ...       62
Average number of grid points per atom       ...      727
Time for grid setup =    6.805 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                  ...    55818
Total number of batches                      ...     1104
Average number of points per batch           ...       50
Average number of grid points per atom       ...       92
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                  ...   121808
Total number of batches                      ...     2074
Average number of points per batch           ...       58
Average number of grid points per atom       ...      202
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                  ...   260267
Total number of batches                      ...     4228
Average number of points per batch           ...       61
Average number of grid points per atom       ...      431
UseSFitting                                  ... on

Time for X-Grid setup             =   12.659 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.203 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2684.1692687914   0.000000000000 0.51853127  0.00068784  0.3981159 0.7000
  1  -2685.6818782512  -1.512609459785 0.38716731  0.00048224  0.1525606 0.7000
                               ***Turning on DIIS***
  2  -2686.1620602521  -0.480182000928 0.18930605  0.00048028  0.0332674 0.0000
  3  -2687.0297967986  -0.867736546495 0.37006649  0.00039135  0.0899113 0.0000
  4  -2687.1929004754  -0.163103676810 0.10178951  0.00010524  0.0173533 0.0000
  5  -2687.1984009391  -0.005500463650 0.03001313  0.00003055  0.0047955 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  -2687.19877591  -0.0003749663  0.000174  0.000174  0.004281  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2687.19887970  -0.0001037983  0.000087  0.000291  0.007188  0.000036
  8  -2687.19888288  -0.0000031783  0.000092  0.000081  0.002103  0.000008
  9  -2687.19888797  -0.0000050835  0.000023  0.000048  0.002118  0.000009
 10  -2687.19888811  -0.0000001471  0.000019  0.000013  0.001994  0.000002
 11  -2687.19888830  -0.0000001841  0.000004  0.000013  0.000578  0.000002
 12  -2687.19888829   0.0000000044  0.000003  0.000004  0.000765  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.876036064 Eh
New exchange energy                            =    -59.876025761 Eh
Exchange energy change after final integration =      0.000010303 Eh
Total energy after final integration           =  -2687.198877895 Eh
Final COS-X integration done in                =    81.360 sec

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

Total Energy       :        -2687.19887789 Eh          -73122.39894 eV

Components:
Nuclear Repulsion  :         5102.72424490 Eh          138852.18581 eV
Electronic Energy  :        -7789.92312279 Eh         -211974.58475 eV
One Electron Energy:       -13982.45207676 Eh         -380481.86433 eV
Two Electron Energy:         6192.52895397 Eh          168507.27958 eV
Max COSX asymmetry :            0.00001344 Eh               0.00037 eV

Virial components:
Potential Energy   :        -5198.03294405 Eh         -141445.66737 eV
Kinetic Energy     :         2510.83406616 Eh           68323.26843 eV
Virial Ratio       :            2.07024152


DFT components:
N(Alpha)           :      169.999790273601 electrons
N(Beta)            :      169.999790273601 electrons
N(Total)           :      339.999580547203 electrons
E(X)               :     -238.504878111226 Eh       
E(C)               :      -13.769324152737 Eh       
E(XC)              :     -252.274202263964 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    9.4062e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.9224e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4516e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6562e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final069.orca.gbw) ****
             **** DENSITY final069.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final069.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final069.orca.gbw) ****
             **** DENSITY final069.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.164411      -521.4901 
   1   2.0000     -19.153597      -521.1959 
   2   2.0000     -19.149265      -521.0780 
   3   2.0000     -19.147031      -521.0172 
   4   2.0000     -19.146901      -521.0137 
   5   2.0000     -19.144855      -520.9580 
   6   2.0000     -19.143536      -520.9221 
   7   2.0000     -19.141609      -520.8697 
   8   2.0000     -19.138397      -520.7823 
   9   2.0000     -19.137388      -520.7548 
  10   2.0000     -19.133187      -520.6405 
  11   2.0000     -19.132934      -520.6336 
  12   2.0000     -19.131827      -520.6035 
  13   2.0000     -19.131253      -520.5878 
  14   2.0000     -19.130751      -520.5742 
  15   2.0000     -19.130656      -520.5716 
  16   2.0000     -19.129001      -520.5266 
  17   2.0000     -19.127791      -520.4937 
  18   2.0000     -19.125310      -520.4261 
  19   2.0000     -19.121328      -520.3178 
  20   2.0000     -19.116032      -520.1737 
  21   2.0000     -19.113000      -520.0912 
  22   2.0000     -19.112098      -520.0666 
  23   2.0000     -19.104743      -519.8665 
  24   2.0000     -19.103098      -519.8217 
  25   2.0000     -19.102272      -519.7992 
  26   2.0000     -19.101756      -519.7852 
  27   2.0000     -19.101235      -519.7710 
  28   2.0000     -19.098655      -519.7008 
  29   2.0000     -19.084969      -519.3284 
  30   2.0000     -19.084456      -519.3144 
  31   2.0000     -10.214051      -277.9385 
  32   2.0000     -10.195980      -277.4467 
  33   2.0000     -10.154845      -276.3274 
  34   2.0000     -10.153475      -276.2901 
  35   2.0000      -1.048635       -28.5348 
  36   2.0000      -1.047550       -28.5053 
  37   2.0000      -1.040303       -28.3081 
  38   2.0000      -1.039657       -28.2905 
  39   2.0000      -1.036149       -28.1950 
  40   2.0000      -1.035077       -28.1659 
  41   2.0000      -1.028821       -27.9957 
  42   2.0000      -1.027991       -27.9730 
  43   2.0000      -1.019137       -27.7321 
  44   2.0000      -1.015339       -27.6288 
  45   2.0000      -1.010910       -27.5082 
  46   2.0000      -1.010467       -27.4962 
  47   2.0000      -1.009429       -27.4680 
  48   2.0000      -1.008600       -27.4454 
  49   2.0000      -1.003037       -27.2940 
  50   2.0000      -1.002344       -27.2752 
  51   2.0000      -0.998603       -27.1734 
  52   2.0000      -0.997975       -27.1563 
  53   2.0000      -0.995310       -27.0838 
  54   2.0000      -0.995265       -27.0826 
  55   2.0000      -0.994306       -27.0564 
  56   2.0000      -0.992315       -27.0023 
  57   2.0000      -0.991204       -26.9720 
  58   2.0000      -0.988517       -26.8989 
  59   2.0000      -0.982637       -26.7389 
  60   2.0000      -0.979354       -26.6496 
  61   2.0000      -0.978286       -26.6205 
  62   2.0000      -0.974262       -26.5110 
  63   2.0000      -0.964122       -26.2351 
  64   2.0000      -0.960032       -26.1238 
  65   2.0000      -0.949009       -25.8238 
  66   2.0000      -0.781437       -21.2640 
  67   2.0000      -0.702753       -19.1229 
  68   2.0000      -0.630486       -17.1564 
  69   2.0000      -0.571208       -15.5434 
  70   2.0000      -0.569382       -15.4937 
  71   2.0000      -0.565889       -15.3986 
  72   2.0000      -0.562307       -15.3012 
  73   2.0000      -0.557703       -15.1759 
  74   2.0000      -0.555333       -15.1114 
  75   2.0000      -0.539480       -14.6800 
  76   2.0000      -0.538417       -14.6511 
  77   2.0000      -0.536240       -14.5918 
  78   2.0000      -0.535362       -14.5679 
  79   2.0000      -0.532757       -14.4971 
  80   2.0000      -0.531016       -14.4497 
  81   2.0000      -0.530210       -14.4277 
  82   2.0000      -0.528852       -14.3908 
  83   2.0000      -0.526638       -14.3306 
  84   2.0000      -0.525040       -14.2871 
  85   2.0000      -0.521626       -14.1942 
  86   2.0000      -0.521524       -14.1914 
  87   2.0000      -0.520570       -14.1654 
  88   2.0000      -0.519725       -14.1424 
  89   2.0000      -0.519598       -14.1390 
  90   2.0000      -0.519292       -14.1306 
  91   2.0000      -0.518497       -14.1090 
  92   2.0000      -0.518040       -14.0966 
  93   2.0000      -0.515407       -14.0249 
  94   2.0000      -0.513518       -13.9735 
  95   2.0000      -0.510608       -13.8944 
  96   2.0000      -0.506924       -13.7941 
  97   2.0000      -0.497030       -13.5249 
  98   2.0000      -0.492507       -13.4018 
  99   2.0000      -0.488844       -13.3021 
 100   2.0000      -0.481208       -13.0943 
 101   2.0000      -0.472846       -12.8668 
 102   2.0000      -0.449858       -12.2413 
 103   2.0000      -0.444289       -12.0897 
 104   2.0000      -0.439162       -11.9502 
 105   2.0000      -0.434877       -11.8336 
 106   2.0000      -0.431955       -11.7541 
 107   2.0000      -0.421534       -11.4705 
 108   2.0000      -0.417410       -11.3583 
 109   2.0000      -0.416419       -11.3313 
 110   2.0000      -0.414058       -11.2671 
 111   2.0000      -0.412637       -11.2284 
 112   2.0000      -0.411953       -11.2098 
 113   2.0000      -0.408286       -11.1100 
 114   2.0000      -0.406766       -11.0687 
 115   2.0000      -0.404345       -11.0028 
 116   2.0000      -0.398382       -10.8405 
 117   2.0000      -0.397273       -10.8103 
 118   2.0000      -0.397239       -10.8094 
 119   2.0000      -0.394284       -10.7290 
 120   2.0000      -0.389890       -10.6094 
 121   2.0000      -0.387935       -10.5563 
 122   2.0000      -0.385818       -10.4986 
 123   2.0000      -0.385144       -10.4803 
 124   2.0000      -0.379027       -10.3139 
 125   2.0000      -0.376826       -10.2539 
 126   2.0000      -0.376569       -10.2470 
 127   2.0000      -0.375760       -10.2250 
 128   2.0000      -0.373115       -10.1530 
 129   2.0000      -0.370441       -10.0802 
 130   2.0000      -0.369268       -10.0483 
 131   2.0000      -0.359366        -9.7788 
 132   2.0000      -0.357047        -9.7157 
 133   2.0000      -0.354725        -9.6526 
 134   2.0000      -0.353989        -9.6325 
 135   2.0000      -0.352361        -9.5882 
 136   2.0000      -0.349665        -9.5149 
 137   2.0000      -0.344352        -9.3703 
 138   2.0000      -0.339786        -9.2460 
 139   2.0000      -0.338259        -9.2045 
 140   2.0000      -0.337610        -9.1868 
 141   2.0000      -0.335129        -9.1193 
 142   2.0000      -0.334544        -9.1034 
 143   2.0000      -0.333454        -9.0738 
 144   2.0000      -0.331625        -9.0240 
 145   2.0000      -0.328759        -8.9460 
 146   2.0000      -0.327407        -8.9092 
 147   2.0000      -0.326383        -8.8813 
 148   2.0000      -0.325403        -8.8547 
 149   2.0000      -0.322351        -8.7716 
 150   2.0000      -0.321362        -8.7447 
 151   2.0000      -0.319159        -8.6848 
 152   2.0000      -0.318529        -8.6676 
 153   2.0000      -0.314969        -8.5707 
 154   2.0000      -0.313359        -8.5269 
 155   2.0000      -0.311801        -8.4845 
 156   2.0000      -0.310121        -8.4388 
 157   2.0000      -0.308450        -8.3934 
 158   2.0000      -0.304016        -8.2727 
 159   2.0000      -0.301857        -8.2139 
 160   2.0000      -0.301499        -8.2042 
 161   2.0000      -0.298467        -8.1217 
 162   2.0000      -0.295227        -8.0335 
 163   2.0000      -0.294081        -8.0024 
 164   2.0000      -0.291989        -7.9454 
 165   2.0000      -0.285686        -7.7739 
 166   2.0000      -0.285142        -7.7591 
 167   2.0000      -0.277136        -7.5412 
 168   2.0000      -0.270943        -7.3727 
 169   2.0000      -0.268560        -7.3079 
 170   0.0000      -0.028406        -0.7730 
 171   0.0000      -0.007657        -0.2084 
 172   0.0000      -0.000851        -0.0232 
 173   0.0000       0.002995         0.0815 
 174   0.0000       0.013758         0.3744 
 175   0.0000       0.015880         0.4321 
 176   0.0000       0.022700         0.6177 
 177   0.0000       0.026244         0.7141 
 178   0.0000       0.030719         0.8359 
 179   0.0000       0.032226         0.8769 
 180   0.0000       0.036193         0.9849 
 181   0.0000       0.040509         1.1023 
 182   0.0000       0.044625         1.2143 
 183   0.0000       0.048145         1.3101 
 184   0.0000       0.055240         1.5032 
 185   0.0000       0.057851         1.5742 
 186   0.0000       0.062702         1.7062 
 187   0.0000       0.063465         1.7270 
 188   0.0000       0.064993         1.7686 
 189   0.0000       0.069680         1.8961 
 190   0.0000       0.071523         1.9462 
 191   0.0000       0.073292         1.9944 
 192   0.0000       0.074500         2.0272 
 193   0.0000       0.081321         2.2129 
 194   0.0000       0.083260         2.2656 
 195   0.0000       0.087143         2.3713 
 196   0.0000       0.089218         2.4277 
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 1534   0.0000       3.667575        99.7998 
 1535   0.0000       3.671844        99.9160 
 1536   0.0000       3.675469       100.0146 
 1537   0.0000       3.679315       100.1193 
 1538   0.0000       3.679833       100.1333 
 1539   0.0000       3.685663       100.2920 
 1540   0.0000       3.687689       100.3471 
 1541   0.0000       3.689121       100.3861 
 1542   0.0000       3.689712       100.4022 
 1543   0.0000       3.692087       100.4668 
 1544   0.0000       3.694092       100.5214 
 1545   0.0000       3.698661       100.6457 
 1546   0.0000       3.701390       100.7199 
 1547   0.0000       3.703254       100.7707 
 1548   0.0000       3.706790       100.8669 
 1549   0.0000       3.708653       100.9176 
 1550   0.0000       3.710244       100.9609 
 1551   0.0000       3.716733       101.1375 
 1552   0.0000       3.719032       101.2000 
 1553   0.0000       3.721998       101.2807 
 1554   0.0000       3.723706       101.3272 
 1555   0.0000       3.725366       101.3724 
 1556   0.0000       3.730061       101.5001 
 1557   0.0000       3.735692       101.6534 
 1558   0.0000       3.737519       101.7030 
 1559   0.0000       3.741920       101.8228 
 1560   0.0000       3.745167       101.9112 
 1561   0.0000       3.748754       102.0088 
 1562   0.0000       3.750214       102.0485 
 1563   0.0000       3.752989       102.1240 
 1564   0.0000       3.753476       102.1373 
 1565   0.0000       3.757134       102.2368 
 1566   0.0000       3.760012       102.3151 
 1567   0.0000       3.763344       102.4058 
 1568   0.0000       3.765387       102.4614 
 1569   0.0000       3.767241       102.5119 
 1570   0.0000       3.770553       102.6020 
 1571   0.0000       3.775989       102.7499 
 1572   0.0000       3.780517       102.8731 
 1573   0.0000       3.782936       102.9389 
 1574   0.0000       3.783804       102.9625 
 1575   0.0000       3.792132       103.1891 
 1576   0.0000       3.794067       103.2418 
 1577   0.0000       3.798095       103.3514 
 1578   0.0000       3.799991       103.4030 
 1579   0.0000       3.803578       103.5006 
 1580   0.0000       3.806006       103.5667 
 1581   0.0000       3.809667       103.6663 
 1582   0.0000       3.812259       103.7368 
 1583   0.0000       3.815051       103.8128 
 1584   0.0000       3.817325       103.8747 
 1585   0.0000       3.820439       103.9594 
 1586   0.0000       3.825833       104.1062 
 1587   0.0000       3.826771       104.1317 
 1588   0.0000       3.828592       104.1813 
 1589   0.0000       3.830566       104.2350 
 1590   0.0000       3.835915       104.3806 
 1591   0.0000       3.837728       104.4299 
 1592   0.0000       3.838797       104.4590 
 1593   0.0000       3.841339       104.5282 
 1594   0.0000       3.845445       104.6399 
 1595   0.0000       3.849259       104.7437 
 1596   0.0000       3.851991       104.8180 
 1597   0.0000       3.852875       104.8421 
 1598   0.0000       3.855340       104.9091 
 1599   0.0000       3.857184       104.9593 
 1600   0.0000       3.860971       105.0624 
 1601   0.0000       3.864046       105.1460 
 1602   0.0000       3.864600       105.1611 
 1603   0.0000       3.869794       105.3024 
 1604   0.0000       3.872715       105.3819 
 1605   0.0000       3.873929       105.4150 
 1606   0.0000       3.875454       105.4565 
 1607   0.0000       3.877282       105.5062 
 1608   0.0000       3.879230       105.5592 
 1609   0.0000       3.885617       105.7330 
 1610   0.0000       3.886926       105.7686 
 1611   0.0000       3.888830       105.8205 
 1612   0.0000       3.890841       105.8752 
 1613   0.0000       3.891296       105.8875 
 1614   0.0000       3.898081       106.0722 
 1615   0.0000       3.899178       106.1020 
 1616   0.0000       3.900510       106.1383 
 1617   0.0000       3.902555       106.1939 
 1618   0.0000       3.906950       106.3135 
 1619   0.0000       3.910971       106.4229 
 1620   0.0000       3.912099       106.4536 
 1621   0.0000       3.917717       106.6065 
 1622   0.0000       3.918092       106.6167 
 1623   0.0000       3.919856       106.6647 
 1624   0.0000       3.924080       106.7796 
 1625   0.0000       3.925593       106.8208 
 1626   0.0000       3.926999       106.8591 
 1627   0.0000       3.933429       107.0341 
 1628   0.0000       3.935312       107.0853 
 1629   0.0000       3.936338       107.1132 
 1630   0.0000       3.937119       107.1345 
 1631   0.0000       3.942120       107.2705 
 1632   0.0000       3.943789       107.3159 
 1633   0.0000       3.947205       107.4089 
 1634   0.0000       3.947779       107.4245 
 1635   0.0000       3.951098       107.5148 
 1636   0.0000       3.952160       107.5437 
 1637   0.0000       3.954262       107.6009 
 1638   0.0000       3.956819       107.6705 
 1639   0.0000       3.958224       107.7088 
 1640   0.0000       3.960829       107.7796 
 1641   0.0000       3.962244       107.8181 
 1642   0.0000       3.963734       107.8587 
 1643   0.0000       3.968601       107.9911 
 1644   0.0000       3.971409       108.0675 
 1645   0.0000       3.973251       108.1176 
 1646   0.0000       3.973877       108.1347 
 1647   0.0000       3.975481       108.1783 
 1648   0.0000       3.975811       108.1873 
 1649   0.0000       3.977744       108.2399 
 1650   0.0000       3.980261       108.3084 
 1651   0.0000       3.983299       108.3911 
 1652   0.0000       3.984782       108.4314 
 1653   0.0000       3.988319       108.5277 
 1654   0.0000       3.988853       108.5422 
 1655   0.0000       3.991270       108.6080 
 1656   0.0000       3.993993       108.6821 
 1657   0.0000       3.995280       108.7171 
 1658   0.0000       3.996438       108.7486 
 1659   0.0000       3.999593       108.8345 
 1660   0.0000       4.001512       108.8867 
 1661   0.0000       4.002786       108.9213 
 1662   0.0000       4.004867       108.9780 
 1663   0.0000       4.005554       108.9967 
 1664   0.0000       4.007860       109.0594 
 1665   0.0000       4.011892       109.1691 
 1666   0.0000       4.013525       109.2136 
 1667   0.0000       4.015221       109.2597 
 1668   0.0000       4.019986       109.3894 
 1669   0.0000       4.022401       109.4551 
 1670   0.0000       4.025762       109.5466 
 1671   0.0000       4.026966       109.5793 
 1672   0.0000       4.029449       109.6469 
 1673   0.0000       4.031769       109.7100 
 1674   0.0000       4.033025       109.7442 
 1675   0.0000       4.033770       109.7645 
 1676   0.0000       4.039271       109.9142 
 1677   0.0000       4.041323       109.9700 
 1678   0.0000       4.042913       110.0133 
 1679   0.0000       4.044479       110.0559 
 1680   0.0000       4.046246       110.1039 
 1681   0.0000       4.049158       110.1832 
 1682   0.0000       4.050114       110.2092 
 1683   0.0000       4.052824       110.2829 
 1684   0.0000       4.053703       110.3069 
 1685   0.0000       4.055214       110.3480 
 1686   0.0000       4.055528       110.3565 
 1687   0.0000       4.057961       110.4227 
 1688   0.0000       4.059036       110.4520 
 1689   0.0000       4.060332       110.4873 
 1690   0.0000       4.066399       110.6523 
 1691   0.0000       4.066976       110.6680 
 1692   0.0000       4.068829       110.7185 
 1693   0.0000       4.071515       110.7916 
 1694   0.0000       4.073166       110.8365 
 1695   0.0000       4.074660       110.8771 
 1696   0.0000       4.077127       110.9443 
 1697   0.0000       4.077978       110.9674 
 1698   0.0000       4.080092       111.0250 
 1699   0.0000       4.081455       111.0620 
 1700   0.0000       4.083981       111.1308 
 1701   0.0000       4.086950       111.2116 
 1702   0.0000       4.088738       111.2602 
 1703   0.0000       4.093661       111.3942 
 1704   0.0000       4.096830       111.4804 
 1705   0.0000       4.099204       111.5450 
 1706   0.0000       4.101680       111.6124 
 1707   0.0000       4.103785       111.6697 
 1708   0.0000       4.105214       111.7086 
 1709   0.0000       4.107573       111.7727 
 1710   0.0000       4.108105       111.7872 
 1711   0.0000       4.110615       111.8555 
 1712   0.0000       4.111532       111.8805 
 1713   0.0000       4.116052       112.0035 
 1714   0.0000       4.118103       112.0593 
 1715   0.0000       4.119151       112.0878 
 1716   0.0000       4.120346       112.1203 
 1717   0.0000       4.125754       112.2675 
 1718   0.0000       4.127358       112.3111 
 1719   0.0000       4.129005       112.3559 
 1720   0.0000       4.131376       112.4205 
 1721   0.0000       4.133996       112.4918 
 1722   0.0000       4.136981       112.5730 
 1723   0.0000       4.137772       112.5945 
 1724   0.0000       4.140730       112.6750 
 1725   0.0000       4.141901       112.7069 
 1726   0.0000       4.145000       112.7912 
 1727   0.0000       4.146403       112.8294 
 1728   0.0000       4.147423       112.8571 
 1729   0.0000       4.147849       112.8687 
 1730   0.0000       4.153409       113.0200 
 1731   0.0000       4.154721       113.0557 
 1732   0.0000       4.156509       113.1043 
 1733   0.0000       4.157875       113.1415 
 1734   0.0000       4.162395       113.2645 
 1735   0.0000       4.164286       113.3160 
 1736   0.0000       4.164598       113.3245 
 1737   0.0000       4.166655       113.3805 
 1738   0.0000       4.170153       113.4756 
 1739   0.0000       4.173851       113.5763 
 1740   0.0000       4.176317       113.6434 
 1741   0.0000       4.177237       113.6684 
 1742   0.0000       4.178005       113.6893 
 1743   0.0000       4.183371       113.8353 
 1744   0.0000       4.185430       113.8914 
 1745   0.0000       4.187889       113.9583 
 1746   0.0000       4.189594       114.0047 
 1747   0.0000       4.191092       114.0454 
 1748   0.0000       4.192248       114.0769 
 1749   0.0000       4.197813       114.2283 
 1750   0.0000       4.198044       114.2346 
 1751   0.0000       4.202399       114.3531 
 1752   0.0000       4.204884       114.4207 
 1753   0.0000       4.206123       114.4544 
 1754   0.0000       4.209790       114.5542 
 1755   0.0000       4.212213       114.6202 
 1756   0.0000       4.215427       114.7076 
 1757   0.0000       4.218323       114.7864 
 1758   0.0000       4.222217       114.8924 
 1759   0.0000       4.225331       114.9771 
 1760   0.0000       4.226101       114.9980 
 1761   0.0000       4.226462       115.0079 
 1762   0.0000       4.231196       115.1367 
 1763   0.0000       4.233677       115.2042 
 1764   0.0000       4.235485       115.2534 
 1765   0.0000       4.238744       115.3421 
 1766   0.0000       4.240351       115.3858 
 1767   0.0000       4.242240       115.4372 
 1768   0.0000       4.245034       115.5132 
 1769   0.0000       4.251876       115.6994 
 1770   0.0000       4.255245       115.7911 
 1771   0.0000       4.257342       115.8482 
 1772   0.0000       4.260618       115.9373 
 1773   0.0000       4.266701       116.1028 
 1774   0.0000       4.270901       116.2171 
 1775   0.0000       4.273016       116.2747 
 1776   0.0000       4.276454       116.3682 
 1777   0.0000       4.277890       116.4073 
 1778   0.0000       4.279818       116.4598 
 1779   0.0000       4.286951       116.6539 
 1780   0.0000       4.287581       116.6710 
 1781   0.0000       4.290850       116.7600 
 1782   0.0000       4.295182       116.8779 
 1783   0.0000       4.296498       116.9137 
 1784   0.0000       4.303119       117.0938 
 1785   0.0000       4.305922       117.1701 
 1786   0.0000       4.308305       117.2349 
 1787   0.0000       4.311923       117.3334 
 1788   0.0000       4.318701       117.5178 
 1789   0.0000       4.319485       117.5392 
 1790   0.0000       4.320095       117.5558 
 1791   0.0000       4.325041       117.6904 
 1792   0.0000       4.331028       117.8533 
 1793   0.0000       4.332900       117.9042 
 1794   0.0000       4.338746       118.0633 
 1795   0.0000       4.340529       118.1118 
 1796   0.0000       4.343732       118.1989 
 1797   0.0000       4.350000       118.3695 
 1798   0.0000       4.355204       118.5111 
 1799   0.0000       4.356095       118.5354 
 1800   0.0000       4.360711       118.6610 
 1801   0.0000       4.364331       118.7595 
 1802   0.0000       4.368635       118.8766 
 1803   0.0000       4.374609       119.0392 
 1804   0.0000       4.377772       119.1252 
 1805   0.0000       4.381004       119.2132 
 1806   0.0000       4.391585       119.5011 
 1807   0.0000       4.395028       119.5948 
 1808   0.0000       4.397173       119.6531 
 1809   0.0000       4.401347       119.7667 
 1810   0.0000       4.401724       119.7770 
 1811   0.0000       4.407070       119.9225 
 1812   0.0000       4.409376       119.9852 
 1813   0.0000       4.412687       120.0753 
 1814   0.0000       4.420160       120.2787 
 1815   0.0000       4.426366       120.4475 
 1816   0.0000       4.429614       120.5359 
 1817   0.0000       4.431550       120.5886 
 1818   0.0000       4.435524       120.6967 
 1819   0.0000       4.439287       120.7992 
 1820   0.0000       4.443023       120.9008 
 1821   0.0000       4.446124       120.9852 
 1822   0.0000       4.452544       121.1599 
 1823   0.0000       4.457485       121.2943 
 1824   0.0000       4.464202       121.4771 
 1825   0.0000       4.465335       121.5079 
 1826   0.0000       4.468885       121.6045 
 1827   0.0000       4.477706       121.8446 
 1828   0.0000       4.484925       122.0410 
 1829   0.0000       4.485186       122.0481 
 1830   0.0000       4.489842       122.1748 
 1831   0.0000       4.491537       122.2209 
 1832   0.0000       4.499224       122.4301 
 1833   0.0000       4.506033       122.6154 
 1834   0.0000       4.514791       122.8537 
 1835   0.0000       4.522206       123.0555 
 1836   0.0000       4.522303       123.0581 
 1837   0.0000       4.528958       123.2392 
 1838   0.0000       4.535567       123.4191 
 1839   0.0000       4.543503       123.6350 
 1840   0.0000       4.547853       123.7534 
 1841   0.0000       4.549896       123.8090 
 1842   0.0000       4.558801       124.0513 
 1843   0.0000       4.563379       124.1759 
 1844   0.0000       4.569937       124.3543 
 1845   0.0000       4.573578       124.4534 
 1846   0.0000       4.578685       124.5924 
 1847   0.0000       4.584636       124.7543 
 1848   0.0000       4.588175       124.8506 
 1849   0.0000       4.599580       125.1609 
 1850   0.0000       4.607597       125.3791 
 1851   0.0000       4.610778       125.4656 
 1852   0.0000       4.615991       125.6075 
 1853   0.0000       4.620932       125.7419 
 1854   0.0000       4.625893       125.8769 
 1855   0.0000       4.630780       126.0099 
 1856   0.0000       4.633640       126.0878 
 1857   0.0000       4.637534       126.1937 
 1858   0.0000       4.640666       126.2789 
 1859   0.0000       4.644394       126.3804 
 1860   0.0000       4.648448       126.4907 
 1861   0.0000       4.649693       126.5246 
 1862   0.0000       4.652635       126.6046 
 1863   0.0000       4.654994       126.6688 
 1864   0.0000       4.657784       126.7448 
 1865   0.0000       4.662461       126.8720 
 1866   0.0000       4.667266       127.0028 
 1867   0.0000       4.669525       127.0642 
 1868   0.0000       4.674506       127.1998 
 1869   0.0000       4.680074       127.3513 
 1870   0.0000       4.683177       127.4357 
 1871   0.0000       4.690814       127.6435 
 1872   0.0000       4.692446       127.6879 
 1873   0.0000       4.695872       127.7812 
 1874   0.0000       4.704153       128.0065 
 1875   0.0000       4.705737       128.0496 
 1876   0.0000       4.711869       128.2165 
 1877   0.0000       4.714956       128.3005 
 1878   0.0000       4.717473       128.3690 
 1879   0.0000       4.719917       128.4355 
 1880   0.0000       4.723326       128.5282 
 1881   0.0000       4.727080       128.6304 
 1882   0.0000       4.731160       128.7414 
 1883   0.0000       4.732837       128.7870 
 1884   0.0000       4.737794       128.9219 
 1885   0.0000       4.741260       129.0162 
 1886   0.0000       4.745186       129.1231 
 1887   0.0000       4.749124       129.2302 
 1888   0.0000       4.753272       129.3431 
 1889   0.0000       4.756547       129.4322 
 1890   0.0000       4.758702       129.4909 
 1891   0.0000       4.760722       129.5458 
 1892   0.0000       4.763112       129.6109 
 1893   0.0000       4.765352       129.6718 
 1894   0.0000       4.767227       129.7229 
 1895   0.0000       4.768876       129.7677 
 1896   0.0000       4.770459       129.8108 
 1897   0.0000       4.776979       129.9882 
 1898   0.0000       4.778659       130.0339 
 1899   0.0000       4.783326       130.1609 
 1900   0.0000       4.785518       130.2206 
 1901   0.0000       4.787452       130.2732 
 1902   0.0000       4.792285       130.4047 
 1903   0.0000       4.792928       130.4222 
 1904   0.0000       4.793711       130.4435 
 1905   0.0000       4.795399       130.4894 
 1906   0.0000       4.796303       130.5140 
 1907   0.0000       4.801018       130.6424 
 1908   0.0000       4.802292       130.6770 
 1909   0.0000       4.807197       130.8105 
 1910   0.0000       4.808239       130.8388 
 1911   0.0000       4.811521       130.9281 
 1912   0.0000       4.813612       130.9851 
 1913   0.0000       4.816201       131.0555 
 1914   0.0000       4.817447       131.0894 
 1915   0.0000       4.820997       131.1860 
 1916   0.0000       4.822734       131.2333 
 1917   0.0000       4.824743       131.2879 
 1918   0.0000       4.825829       131.3175 
 1919   0.0000       4.831047       131.4595 
 1920   0.0000       4.833864       131.5361 
 1921   0.0000       4.837060       131.6231 
 1922   0.0000       4.842616       131.7743 
 1923   0.0000       4.845735       131.8592 
 1924   0.0000       4.849742       131.9682 
 1925   0.0000       4.851181       132.0073 
 1926   0.0000       4.853611       132.0735 
 1927   0.0000       4.855218       132.1172 
 1928   0.0000       4.855874       132.1350 
 1929   0.0000       4.859575       132.2358 
 1930   0.0000       4.862156       132.3060 
 1931   0.0000       4.866452       132.4229 
 1932   0.0000       4.868457       132.4774 
 1933   0.0000       4.874430       132.6400 
 1934   0.0000       4.879017       132.7648 
 1935   0.0000       4.880380       132.8019 
 1936   0.0000       4.882109       132.8489 
 1937   0.0000       4.887601       132.9984 
 1938   0.0000       4.891417       133.1022 
 1939   0.0000       4.893602       133.1617 
 1940   0.0000       4.896286       133.2347 
 1941   0.0000       4.900206       133.3414 
 1942   0.0000       4.902818       133.4125 
 1943   0.0000       4.904523       133.4589 
 1944   0.0000       4.906995       133.5261 
 1945   0.0000       4.911586       133.6510 
 1946   0.0000       4.913201       133.6950 
 1947   0.0000       4.918833       133.8482 
 1948   0.0000       4.919827       133.8753 
 1949   0.0000       4.923860       133.9851 
 1950   0.0000       4.929678       134.1434 
 1951   0.0000       4.932530       134.2210 
 1952   0.0000       4.936746       134.3357 
 1953   0.0000       4.942732       134.4986 
 1954   0.0000       4.943937       134.5314 
 1955   0.0000       4.948150       134.6460 
 1956   0.0000       4.949212       134.6749 
 1957   0.0000       4.952101       134.7535 
 1958   0.0000       4.953941       134.8036 
 1959   0.0000       4.958658       134.9319 
 1960   0.0000       4.961238       135.0022 
 1961   0.0000       4.963328       135.0590 
 1962   0.0000       4.964924       135.1025 
 1963   0.0000       4.969782       135.2346 
 1964   0.0000       4.976169       135.4084 
 1965   0.0000       4.981140       135.5437 
 1966   0.0000       4.982476       135.5801 
 1967   0.0000       4.984538       135.6362 
 1968   0.0000       4.987282       135.7108 
 1969   0.0000       4.990340       135.7941 
 1970   0.0000       4.997012       135.9756 
 1971   0.0000       5.001442       136.0962 
 1972   0.0000       5.003613       136.1552 
 1973   0.0000       5.006063       136.2219 
 1974   0.0000       5.012332       136.3925 
 1975   0.0000       5.015723       136.4848 
 1976   0.0000       5.018194       136.5520 
 1977   0.0000       5.023517       136.6968 
 1978   0.0000       5.028834       136.8415 
 1979   0.0000       5.031175       136.9052 
 1980   0.0000       5.034227       136.9883 
 1981   0.0000       5.035551       137.0243 
 1982   0.0000       5.038103       137.0937 
 1983   0.0000       5.040200       137.1508 
 1984   0.0000       5.042717       137.2193 
 1985   0.0000       5.046401       137.3196 
 1986   0.0000       5.049625       137.4073 
 1987   0.0000       5.053623       137.5161 
 1988   0.0000       5.058403       137.6461 
 1989   0.0000       5.060824       137.7120 
 1990   0.0000       5.068555       137.9224 
 1991   0.0000       5.070851       137.9849 
 1992   0.0000       5.077556       138.1673 
 1993   0.0000       5.081031       138.2619 
 1994   0.0000       5.086940       138.4227 
 1995   0.0000       5.091769       138.5541 
 1996   0.0000       5.096589       138.6852 
 1997   0.0000       5.097785       138.7178 
 1998   0.0000       5.102164       138.8369 
 1999   0.0000       5.104573       138.9025 
 2000   0.0000       5.110186       139.0552 
 2001   0.0000       5.116732       139.2334 
 2002   0.0000       5.120465       139.3349 
 2003   0.0000       5.124314       139.4397 
 2004   0.0000       5.126221       139.4916 
 2005   0.0000       5.135591       139.7465 
 2006   0.0000       5.138668       139.8303 
 2007   0.0000       5.145673       140.0209 
 2008   0.0000       5.149862       140.1349 
 2009   0.0000       5.150941       140.1642 
 2010   0.0000       5.158213       140.3621 
 2011   0.0000       5.159543       140.3983 
 2012   0.0000       5.166450       140.5862 
 2013   0.0000       5.170952       140.7088 
 2014   0.0000       5.172826       140.7597 
 2015   0.0000       5.185423       141.1025 
 2016   0.0000       5.189038       141.2009 
 2017   0.0000       5.192172       141.2862 
 2018   0.0000       5.194172       141.3406 
 2019   0.0000       5.197079       141.4197 
 2020   0.0000       5.201220       141.5324 
 2021   0.0000       5.208240       141.7234 
 2022   0.0000       5.217119       141.9650 
 2023   0.0000       5.221730       142.0905 
 2024   0.0000       5.224519       142.1664 
 2025   0.0000       5.232143       142.3738 
 2026   0.0000       5.236209       142.4845 
 2027   0.0000       5.237596       142.5222 
 2028   0.0000       5.245128       142.7272 
 2029   0.0000       5.249101       142.8353 
 2030   0.0000       5.252899       142.9386 
 2031   0.0000       5.264372       143.2508 
 2032   0.0000       5.268955       143.3755 
 2033   0.0000       5.283201       143.7632 
 2034   0.0000       5.294562       144.0724 
 2035   0.0000       5.298629       144.1830 
 2036   0.0000       5.301311       144.2560 
 2037   0.0000       5.303134       144.3056 
 2038   0.0000       5.311056       144.5212 
 2039   0.0000       5.311588       144.5357 
 2040   0.0000       5.318243       144.7168 
 2041   0.0000       5.325234       144.9070 
 2042   0.0000       5.344407       145.4287 
 2043   0.0000       5.354870       145.7134 
 2044   0.0000       5.359911       145.8506 
 2045   0.0000       5.371795       146.1740 
 2046   0.0000       5.374903       146.2586 
 2047   0.0000       5.381998       146.4516 
 2048   0.0000       5.385581       146.5491 
 2049   0.0000       5.395619       146.8223 
 2050   0.0000       5.399570       146.9298 
 2051   0.0000       5.405059       147.0791 
 2052   0.0000       5.407132       147.1355 
 2053   0.0000       5.412785       147.2894 
 2054   0.0000       5.415951       147.3755 
 2055   0.0000       5.437950       147.9741 
 2056   0.0000       5.441665       148.0752 
 2057   0.0000       5.446281       148.2008 
 2058   0.0000       5.450548       148.3169 
 2059   0.0000       5.459342       148.5563 
 2060   0.0000       5.480226       149.1245 
 2061   0.0000       5.481423       149.1571 
 2062   0.0000       5.501345       149.6992 
 2063   0.0000       5.515340       150.0800 
 2064   0.0000       5.522839       150.2841 
 2065   0.0000       5.539822       150.7462 
 2066   0.0000       5.551841       151.0733 
 2067   0.0000       5.552667       151.0958 
 2068   0.0000       5.562922       151.3748 
 2069   0.0000       5.574890       151.7005 
 2070   0.0000       5.589456       152.0968 
 2071   0.0000       5.593009       152.1935 
 2072   0.0000       5.601276       152.4185 
 2073   0.0000       5.605099       152.5225 
 2074   0.0000       5.613450       152.7497 
 2075   0.0000       5.627880       153.1424 
 2076   0.0000       5.632512       153.2684 
 2077   0.0000       5.640056       153.4737 
 2078   0.0000       5.654627       153.8702 
 2079   0.0000       5.660415       154.0277 
 2080   0.0000       5.662873       154.0946 
 2081   0.0000       5.664362       154.1351 
 2082   0.0000       5.678147       154.5102 
 2083   0.0000       5.684752       154.6900 
 2084   0.0000       5.690411       154.8439 
 2085   0.0000       5.699430       155.0894 
 2086   0.0000       5.703030       155.1873 
 2087   0.0000       5.707018       155.2958 
 2088   0.0000       5.712174       155.4362 
 2089   0.0000       5.720109       155.6521 
 2090   0.0000       5.725796       155.8068 
 2091   0.0000       5.729269       155.9013 
 2092   0.0000       5.736896       156.1089 
 2093   0.0000       5.741882       156.2446 
 2094   0.0000       5.750820       156.4878 
 2095   0.0000       5.753798       156.5688 
 2096   0.0000       5.775311       157.1542 
 2097   0.0000       5.789654       157.5445 
 2098   0.0000       5.792885       157.6324 
 2099   0.0000       5.810652       158.1159 
 2100   0.0000       5.824387       158.4896 
 2101   0.0000       5.833058       158.7256 
 2102   0.0000       5.857843       159.4000 
 2103   0.0000       5.862107       159.5160 
 2104   0.0000       5.867896       159.6736 
 2105   0.0000       5.879419       159.9871 
 2106   0.0000       5.917549       161.0247 
 2107   0.0000       5.920524       161.1057 
 2108   0.0000       5.924297       161.2083 
 2109   0.0000       5.938754       161.6017 
 2110   0.0000       5.941377       161.6731 
 2111   0.0000       5.953442       162.0014 
 2112   0.0000       5.967388       162.3809 
 2113   0.0000       5.986131       162.8909 
 2114   0.0000       5.989096       162.9716 
 2115   0.0000       5.995727       163.1520 
 2116   0.0000       6.003194       163.3552 
 2117   0.0000       6.006489       163.4449 
 2118   0.0000       6.008690       163.5048 
 2119   0.0000       6.016252       163.7105 
 2120   0.0000       6.018923       163.7832 
 2121   0.0000       6.026182       163.9808 
 2122   0.0000       6.031032       164.1127 
 2123   0.0000       6.034077       164.1956 
 2124   0.0000       6.043060       164.4400 
 2125   0.0000       6.044120       164.4689 
 2126   0.0000       6.045438       164.5047 
 2127   0.0000       6.046240       164.5266 
 2128   0.0000       6.051614       164.6728 
 2129   0.0000       6.056499       164.8057 
 2130   0.0000       6.057399       164.8302 
 2131   0.0000       6.060349       164.9105 
 2132   0.0000       6.063248       164.9894 
 2133   0.0000       6.064340       165.0191 
 2134   0.0000       6.067921       165.1165 
 2135   0.0000       6.074084       165.2842 
 2136   0.0000       6.078995       165.4179 
 2137   0.0000       6.080553       165.4603 
 2138   0.0000       6.085981       165.6080 
 2139   0.0000       6.088416       165.6742 
 2140   0.0000       6.093990       165.8259 
 2141   0.0000       6.095796       165.8750 
 2142   0.0000       6.097222       165.9138 
 2143   0.0000       6.101640       166.0341 
 2144   0.0000       6.103986       166.0979 
 2145   0.0000       6.107539       166.1946 
 2146   0.0000       6.112611       166.3326 
 2147   0.0000       6.114322       166.3792 
 2148   0.0000       6.130304       166.8140 
 2149   0.0000       6.130668       166.8239 
 2150   0.0000       6.141219       167.1111 
 2151   0.0000       6.142028       167.1331 
 2152   0.0000       6.146537       167.2558 
 2153   0.0000       6.150514       167.3640 
 2154   0.0000       6.151291       167.3851 
 2155   0.0000       6.155781       167.5073 
 2156   0.0000       6.162845       167.6995 
 2157   0.0000       6.168194       167.8451 
 2158   0.0000       6.175991       168.0573 
 2159   0.0000       6.178385       168.1224 
 2160   0.0000       6.191842       168.4886 
 2161   0.0000       6.196323       168.6105 
 2162   0.0000       6.199457       168.6958 
 2163   0.0000       6.210308       168.9911 
 2164   0.0000       6.220087       169.2572 
 2165   0.0000       6.227223       169.4514 
 2166   0.0000       6.230437       169.5388 
 2167   0.0000       6.236560       169.7054 
 2168   0.0000       6.238095       169.7472 
 2169   0.0000       6.240685       169.8177 
 2170   0.0000       6.246297       169.9704 
 2171   0.0000       6.254571       170.1955 
 2172   0.0000       6.258333       170.2979 
 2173   0.0000       6.260976       170.3698 
 2174   0.0000       6.268643       170.5785 
 2175   0.0000       6.270224       170.6215 
 2176   0.0000       6.271519       170.6567 
 2177   0.0000       6.279196       170.8656 
 2178   0.0000       6.285059       171.0252 
 2179   0.0000       6.293212       171.2470 
 2180   0.0000       6.294363       171.2783 
 2181   0.0000       6.302439       171.4981 
 2182   0.0000       6.306177       171.5998 
 2183   0.0000       6.312682       171.7768 
 2184   0.0000       6.316561       171.8824 
 2185   0.0000       6.318935       171.9470 
 2186   0.0000       6.321169       172.0078 
 2187   0.0000       6.326127       172.1427 
 2188   0.0000       6.336317       172.4200 
 2189   0.0000       6.344331       172.6380 
 2190   0.0000       6.364203       173.1788 
 2191   0.0000       6.365310       173.2089 
 2192   0.0000       6.377367       173.5370 
 2193   0.0000       6.383028       173.6910 
 2194   0.0000       6.386691       173.7907 
 2195   0.0000       6.400397       174.1636 
 2196   0.0000       6.405022       174.2895 
 2197   0.0000       6.416417       174.5996 
 2198   0.0000       6.422178       174.7563 
 2199   0.0000       6.424877       174.8298 
 2200   0.0000       6.433426       175.0624 
 2201   0.0000       6.443417       175.3343 
 2202   0.0000       6.444545       175.3650 
 2203   0.0000       6.450367       175.5234 
 2204   0.0000       6.451776       175.5618 
 2205   0.0000       6.458217       175.7370 
 2206   0.0000       6.473944       176.1650 
 2207   0.0000       6.478350       176.2849 
 2208   0.0000       6.484250       176.4454 
 2209   0.0000       6.486687       176.5117 
 2210   0.0000       6.490919       176.6269 
 2211   0.0000       6.494404       176.7217 
 2212   0.0000       6.497059       176.7940 
 2213   0.0000       6.499481       176.8599 
 2214   0.0000       6.524033       177.5280 
 2215   0.0000       6.527143       177.6126 
 2216   0.0000       6.529277       177.6707 
 2217   0.0000       6.534279       177.8068 
 2218   0.0000       6.536968       177.8800 
 2219   0.0000       6.543904       178.0687 
 2220   0.0000       6.551716       178.2813 
 2221   0.0000       6.561595       178.5501 
 2222   0.0000       6.564689       178.6343 
 2223   0.0000       6.571862       178.8294 
 2224   0.0000       6.574164       178.8921 
 2225   0.0000       6.576589       178.9581 
 2226   0.0000       6.579070       179.0256 
 2227   0.0000       6.587197       179.2467 
 2228   0.0000       6.587799       179.2631 
 2229   0.0000       6.592308       179.3858 
 2230   0.0000       6.595657       179.4770 
 2231   0.0000       6.597525       179.5278 
 2232   0.0000       6.599776       179.5890 
 2233   0.0000       6.600455       179.6075 
 2234   0.0000       6.604511       179.7179 
 2235   0.0000       6.605886       179.7553 
 2236   0.0000       6.609563       179.8553 
 2237   0.0000       6.614192       179.9813 
 2238   0.0000       6.615101       180.0060 
 2239   0.0000       6.617900       180.0822 
 2240   0.0000       6.619378       180.1224 
 2241   0.0000       6.621567       180.1820 
 2242   0.0000       6.625899       180.2999 
 2243   0.0000       6.627633       180.3471 
 2244   0.0000       6.629567       180.3997 
 2245   0.0000       6.631786       180.4601 
 2246   0.0000       6.634189       180.5255 
 2247   0.0000       6.635173       180.5522 
 2248   0.0000       6.635710       180.5669 
 2249   0.0000       6.636554       180.5898 
 2250   0.0000       6.638042       180.6303 
 2251   0.0000       6.640568       180.6991 
 2252   0.0000       6.641979       180.7374 
 2253   0.0000       6.644864       180.8159 
 2254   0.0000       6.646734       180.8668 
 2255   0.0000       6.648161       180.9057 
 2256   0.0000       6.649888       180.9527 
 2257   0.0000       6.651024       180.9836 
 2258   0.0000       6.652821       181.0325 
 2259   0.0000       6.653712       181.0567 
 2260   0.0000       6.657372       181.1563 
 2261   0.0000       6.660538       181.2425 
 2262   0.0000       6.661289       181.2629 
 2263   0.0000       6.663317       181.3181 
 2264   0.0000       6.667931       181.4436 
 2265   0.0000       6.669433       181.4845 
 2266   0.0000       6.672716       181.5738 
 2267   0.0000       6.674215       181.6146 
 2268   0.0000       6.675004       181.6361 
 2269   0.0000       6.680863       181.7955 
 2270   0.0000       6.681308       181.8076 
 2271   0.0000       6.683218       181.8596 
 2272   0.0000       6.685690       181.9269 
 2273   0.0000       6.687038       181.9636 
 2274   0.0000       6.689205       182.0225 
 2275   0.0000       6.690729       182.0640 
 2276   0.0000       6.695862       182.2037 
 2277   0.0000       6.696509       182.2213 
 2278   0.0000       6.698570       182.2774 
 2279   0.0000       6.700461       182.3288 
 2280   0.0000       6.701393       182.3542 
 2281   0.0000       6.704235       182.4315 
 2282   0.0000       6.705464       182.4649 
 2283   0.0000       6.709730       182.5810 
 2284   0.0000       6.712147       182.6468 
 2285   0.0000       6.715607       182.7410 
 2286   0.0000       6.716844       182.7746 
 2287   0.0000       6.718761       182.8268 
 2288   0.0000       6.719596       182.8495 
 2289   0.0000       6.721553       182.9028 
 2290   0.0000       6.725989       183.0235 
 2291   0.0000       6.729572       183.1210 
 2292   0.0000       6.731338       183.1690 
 2293   0.0000       6.733131       183.2178 
 2294   0.0000       6.736405       183.3069 
 2295   0.0000       6.737889       183.3473 
 2296   0.0000       6.737971       183.3495 
 2297   0.0000       6.738876       183.3741 
 2298   0.0000       6.740425       183.4163 
 2299   0.0000       6.742945       183.4848 
 2300   0.0000       6.748033       183.6233 
 2301   0.0000       6.749724       183.6693 
 2302   0.0000       6.751188       183.7092 
 2303   0.0000       6.756593       183.8563 
 2304   0.0000       6.762318       184.0120 
 2305   0.0000       6.764337       184.0670 
 2306   0.0000       6.766875       184.1360 
 2307   0.0000       6.767554       184.1545 
 2308   0.0000       6.769610       184.2105 
 2309   0.0000       6.771333       184.2573 
 2310   0.0000       6.775531       184.3716 
 2311   0.0000       6.776893       184.4086 
 2312   0.0000       6.778476       184.4517 
 2313   0.0000       6.781621       184.5373 
 2314   0.0000       6.782527       184.5619 
 2315   0.0000       6.784582       184.6179 
 2316   0.0000       6.785616       184.6460 
 2317   0.0000       6.787547       184.6985 
 2318   0.0000       6.790410       184.7765 
 2319   0.0000       6.794391       184.8848 
 2320   0.0000       6.798365       184.9929 
 2321   0.0000       6.800560       185.0527 
 2322   0.0000       6.803387       185.1296 
 2323   0.0000       6.805540       185.1882 
 2324   0.0000       6.807258       185.2349 
 2325   0.0000       6.807682       185.2465 
 2326   0.0000       6.809976       185.3089 
 2327   0.0000       6.811829       185.3593 
 2328   0.0000       6.817648       185.5176 
 2329   0.0000       6.819454       185.5668 
 2330   0.0000       6.821600       185.6252 
 2331   0.0000       6.823061       185.6649 
 2332   0.0000       6.824492       185.7039 
 2333   0.0000       6.825795       185.7393 
 2334   0.0000       6.831148       185.8850 
 2335   0.0000       6.833592       185.9515 
 2336   0.0000       6.834195       185.9679 
 2337   0.0000       6.837755       186.0648 
 2338   0.0000       6.838413       186.0827 
 2339   0.0000       6.839782       186.1199 
 2340   0.0000       6.841758       186.1737 
 2341   0.0000       6.845556       186.2770 
 2342   0.0000       6.846505       186.3029 
 2343   0.0000       6.849511       186.3847 
 2344   0.0000       6.851897       186.4496 
 2345   0.0000       6.855291       186.5420 
 2346   0.0000       6.855796       186.5557 
 2347   0.0000       6.857269       186.5958 
 2348   0.0000       6.860702       186.6892 
 2349   0.0000       6.861210       186.7030 
 2350   0.0000       6.863401       186.7626 
 2351   0.0000       6.869132       186.9186 
 2352   0.0000       6.871569       186.9849 
 2353   0.0000       6.876159       187.1098 
 2354   0.0000       6.878422       187.1714 
 2355   0.0000       6.880239       187.2208 
 2356   0.0000       6.882019       187.2692 
 2357   0.0000       6.888032       187.4329 
 2358   0.0000       6.890425       187.4980 
 2359   0.0000       6.891652       187.5314 
 2360   0.0000       6.895405       187.6335 
 2361   0.0000       6.898993       187.7311 
 2362   0.0000       6.903448       187.8524 
 2363   0.0000       6.907269       187.9564 
 2364   0.0000       6.910213       188.0364 
 2365   0.0000       6.912075       188.0871 
 2366   0.0000       6.912831       188.1077 
 2367   0.0000       6.918108       188.2513 
 2368   0.0000       6.919903       188.3001 
 2369   0.0000       6.921656       188.3478 
 2370   0.0000       6.925746       188.4591 
 2371   0.0000       6.927896       188.5176 
 2372   0.0000       6.933454       188.6689 
 2373   0.0000       6.935367       188.7209 
 2374   0.0000       6.937119       188.7686 
 2375   0.0000       6.942846       188.9244 
 2376   0.0000       6.945155       188.9873 
 2377   0.0000       6.947848       189.0606 
 2378   0.0000       6.952936       189.1990 
 2379   0.0000       6.956738       189.3025 
 2380   0.0000       6.959058       189.3656 
 2381   0.0000       6.969543       189.6509 
 2382   0.0000       6.972351       189.7273 
 2383   0.0000       6.973756       189.7656 
 2384   0.0000       6.977121       189.8571 
 2385   0.0000       6.979899       189.9327 
 2386   0.0000       6.983580       190.0329 
 2387   0.0000       6.989255       190.1873 
 2388   0.0000       6.991283       190.2425 
 2389   0.0000       6.998318       190.4339 
 2390   0.0000       7.004019       190.5890 
 2391   0.0000       7.004693       190.6074 
 2392   0.0000       7.015921       190.9129 
 2393   0.0000       7.022413       191.0896 
 2394   0.0000       7.023635       191.1228 
 2395   0.0000       7.026595       191.2034 
 2396   0.0000       7.028120       191.2449 
 2397   0.0000       7.033699       191.3967 
 2398   0.0000       7.044187       191.6821 
 2399   0.0000       7.047666       191.7767 
 2400   0.0000       7.049162       191.8175 
 2401   0.0000       7.054192       191.9543 
 2402   0.0000       7.060832       192.1350 
 2403   0.0000       7.063898       192.2184 
 2404   0.0000       7.068953       192.3560 
 2405   0.0000       7.076424       192.5593 
 2406   0.0000       7.080167       192.6611 
 2407   0.0000       7.087410       192.8582 
 2408   0.0000       7.093534       193.0249 
 2409   0.0000       7.104990       193.3366 
 2410   0.0000       7.113966       193.5809 
 2411   0.0000       7.121115       193.7754 
 2412   0.0000       7.134885       194.1501 
 2413   0.0000       7.148835       194.5297 
 2414   0.0000       7.157709       194.7712 
 2415   0.0000       7.167810       195.0460 
 2416   0.0000       7.180527       195.3921 
 2417   0.0000       7.184784       195.5079 
 2418   0.0000       7.195972       195.8123 
 2419   0.0000       7.199711       195.9141 
 2420   0.0000       7.207126       196.1159 
 2421   0.0000       7.213282       196.2834 
 2422   0.0000       7.216031       196.3582 
 2423   0.0000       7.226872       196.6532 
 2424   0.0000       7.234862       196.8706 
 2425   0.0000       7.239579       196.9990 
 2426   0.0000       7.242187       197.0699 
 2427   0.0000       7.245808       197.1685 
 2428   0.0000       7.257782       197.4943 
 2429   0.0000       7.259982       197.5541 
 2430   0.0000       7.267603       197.7615 
 2431   0.0000       7.270036       197.8277 
 2432   0.0000       7.280756       198.1195 
 2433   0.0000       7.282441       198.1653 
 2434   0.0000       7.287298       198.2975 
 2435   0.0000       7.290871       198.3947 
 2436   0.0000       7.293244       198.4593 
 2437   0.0000       7.297082       198.5637 
 2438   0.0000       7.303722       198.7444 
 2439   0.0000       7.311758       198.9631 
 2440   0.0000       7.318026       199.1336 
 2441   0.0000       7.325476       199.3363 
 2442   0.0000       7.328981       199.4317 
 2443   0.0000       7.331890       199.5109 
 2444   0.0000       7.335238       199.6020 
 2445   0.0000       7.342667       199.8041 
 2446   0.0000       7.344660       199.8584 
 2447   0.0000       7.347653       199.9398 
 2448   0.0000       7.349419       199.9878 
 2449   0.0000       7.351837       200.0536 
 2450   0.0000       7.352685       200.0767 
 2451   0.0000       7.359986       200.2754 
 2452   0.0000       7.360601       200.2921 
 2453   0.0000       7.366358       200.4488 
 2454   0.0000       7.374242       200.6633 
 2455   0.0000       7.385492       200.9695 
 2456   0.0000       7.386846       201.0063 
 2457   0.0000       7.393806       201.1957 
 2458   0.0000       7.401643       201.4089 
 2459   0.0000       7.403112       201.4489 
 2460   0.0000       7.413751       201.7384 
 2461   0.0000       7.416269       201.8069 
 2462   0.0000       7.429615       202.1701 
 2463   0.0000       7.439460       202.4380 
 2464   0.0000       7.440842       202.4756 
 2465   0.0000       7.442568       202.5226 
 2466   0.0000       7.445641       202.6062 
 2467   0.0000       7.447243       202.6498 
 2468   0.0000       7.451777       202.7732 
 2469   0.0000       7.452783       202.8005 
 2470   0.0000       7.459323       202.9785 
 2471   0.0000       7.470617       203.2858 
 2472   0.0000       7.471585       203.3122 
 2473   0.0000       7.478919       203.5117 
 2474   0.0000       7.490434       203.8251 
 2475   0.0000       7.491430       203.8522 
 2476   0.0000       7.498737       204.0510 
 2477   0.0000       7.500487       204.0986 
 2478   0.0000       7.503843       204.1900 
 2479   0.0000       7.517698       204.5670 
 2480   0.0000       7.518205       204.5808 
 2481   0.0000       7.538955       205.1454 
 2482   0.0000       7.546549       205.3521 
 2483   0.0000       7.562260       205.7796 
 2484   0.0000       7.573031       206.0727 
 2485   0.0000       7.587103       206.4556 
 2486   0.0000       7.611886       207.1300 
 2487   0.0000       7.619442       207.3356 
 2488   0.0000       7.638433       207.8523 
 2489   0.0000       7.666432       208.6142 
 2490   0.0000       7.677656       208.9196 
 2491   0.0000       7.684338       209.1015 
 2492   0.0000       7.718456       210.0299 
 2493   0.0000       7.792785       212.0525 
 2494   0.0000       7.797712       212.1865 
 2495   0.0000       7.817520       212.7255 
 2496   0.0000       7.979519       217.1338 
 2497   0.0000       8.030404       218.5184 
 2498   0.0000       8.038503       218.7388 
 2499   0.0000       8.041205       218.8123 
 2500   0.0000       8.043634       218.8784 
 2501   0.0000       8.044482       218.9015 
 2502   0.0000       8.052590       219.1221 
 2503   0.0000       8.061603       219.3674 
 2504   0.0000       8.068289       219.5493 
 2505   0.0000       8.104286       220.5288 
 2506   0.0000       8.109241       220.6637 
 2507   0.0000       8.130475       221.2415 
 2508   0.0000       8.148838       221.7412 
 2509   0.0000       8.159523       222.0319 
 2510   0.0000       8.187772       222.8006 
 2511   0.0000       8.195148       223.0013 
 2512   0.0000       8.195463       223.0099 
 2513   0.0000       8.227755       223.8886 
 2514   0.0000       8.228416       223.9066 
 2515   0.0000       8.237653       224.1579 
 2516   0.0000       8.242198       224.2816 
 2517   0.0000       8.278470       225.2686 
 2518   0.0000       8.283158       225.3962 
 2519   0.0000       8.301621       225.8986 
 2520   0.0000       8.315149       226.2667 
 2521   0.0000       8.331039       226.6991 
 2522   0.0000       8.346305       227.1145 
 2523   0.0000       8.397314       228.5025 
 2524   0.0000       8.418294       229.0734 
 2525   0.0000       8.452060       229.9922 
 2526   0.0000       8.491237       231.0583 
 2527   0.0000      12.766521       347.3947 
 2528   0.0000      12.837768       349.3334 
 2529   0.0000      12.944131       352.2277 
 2530   0.0000      12.980364       353.2136 
 2531   0.0000      13.110212       356.7470 
 2532   0.0000      13.401860       364.6832 
 2533   0.0000      13.440118       365.7242 
 2534   0.0000      13.499721       367.3461 
 2535   0.0000      13.515869       367.7855 
 2536   0.0000      13.529166       368.1473 
 2537   0.0000      13.642705       371.2369 
 2538   0.0000      13.658067       371.6549 
 2539   0.0000      13.690974       372.5503 
 2540   0.0000      13.730137       373.6160 
 2541   0.0000      13.812360       375.8534 
 2542   0.0000      13.859928       377.1478 
 2543   0.0000      13.937577       379.2608 
 2544   0.0000      14.152594       385.1117 
 2545   0.0000      14.221376       386.9833 
 2546   0.0000      14.261231       388.0678 
 2547   0.0000      14.296048       389.0153 
 2548   0.0000      14.303977       389.2310 
 2549   0.0000      14.453481       393.2992 
 2550   0.0000      14.540524       395.6678 
 2551   0.0000      14.591935       397.0667 
 2552   0.0000      14.632001       398.1570 
 2553   0.0000      14.694132       399.8477 
 2554   0.0000      14.895730       405.3334 
 2555   0.0000      14.972491       407.4222 
 2556   0.0000      15.377181       418.4344 
 2557   0.0000      15.559872       423.4056 
 2558   0.0000      15.746554       428.4855 
 2559   0.0000      15.958060       434.2409 
 2560   0.0000      16.620745       452.2735 
 2561   0.0000      17.000458       462.6060 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.286647
   1 H :    0.262225
   2 H :    0.118323
   3 C :   -0.270530
   4 H :    0.128155
   5 H :    0.167314
   6 C :   -0.287021
   7 H :    0.103895
   8 H :    0.140045
   9 C :    0.115346
  10 H :    0.181612
  11 H :    0.189442
  12 O :   -0.593024
  13 H :    0.223211
  14 O :   -0.454535
  15 H :    0.249499
  16 O :   -0.629830
  17 H :    0.362428
  18 H :    0.259086
  19 O :   -0.582789
  20 H :    0.351143
  21 H :    0.233492
  22 O :   -0.626206
  23 H :    0.275704
  24 H :    0.325605
  25 O :   -0.505508
  26 H :    0.210741
  27 H :    0.282534
  28 O :   -0.574573
  29 H :    0.259684
  30 H :    0.257104
  31 O :   -0.517684
  32 H :    0.285324
  33 H :    0.265074
  34 O :   -0.637524
  35 H :    0.313752
  36 H :    0.317399
  37 O :   -0.568523
  38 H :    0.265873
  39 H :    0.298626
  40 O :   -0.513680
  41 H :    0.223077
  42 H :    0.278565
  43 O :   -0.541625
  44 H :    0.295405
  45 H :    0.275871
  46 O :   -0.493038
  47 H :    0.312342
  48 H :    0.196096
  49 O :   -0.612379
  50 H :    0.278456
  51 H :    0.364983
  52 O :   -0.708395
  53 H :    0.354536
  54 H :    0.331887
  55 O :   -0.565581
  56 H :    0.281333
  57 H :    0.233344
  58 O :   -0.578481
  59 H :    0.259059
  60 H :    0.317328
  61 O :   -0.565994
  62 H :    0.286985
  63 H :    0.282409
  64 O :   -0.569870
  65 H :    0.334455
  66 H :    0.253325
  67 O :   -0.514443
  68 H :    0.295901
  69 H :    0.260915
  70 O :   -0.610719
  71 H :    0.357956
  72 H :    0.246130
  73 O :   -0.575515
  74 H :    0.244211
  75 H :    0.297736
  76 O :   -0.617626
  77 H :    0.353876
  78 H :    0.272045
  79 O :   -0.709205
  80 H :    0.300283
  81 H :    0.393986
  82 O :   -0.551011
  83 H :    0.300721
  84 H :    0.271996
  85 O :   -0.592186
  86 H :    0.276627
  87 H :    0.337165
  88 O :   -0.612561
  89 H :    0.301788
  90 H :    0.352512
  91 O :   -0.501478
  92 H :    0.265964
  93 H :    0.274239
  94 O :   -0.683109
  95 H :    0.330668
  96 H :    0.369504
  97 O :   -0.601692
  98 H :    0.293934
  99 H :    0.303634
 100 O :   -0.808029
 101 H :    0.353714
 102 H :    0.403416
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.636804
   1 H :    0.107430
   2 H :    0.158237
   3 C :   -0.353887
   4 H :    0.208109
   5 H :    0.157142
   6 C :   -0.416808
   7 H :    0.168624
   8 H :    0.157307
   9 C :   -0.634177
  10 H :    0.180742
  11 H :    0.159654
  12 O :    0.225428
  13 H :    0.024708
  14 O :    0.367295
  15 H :   -0.069625
  16 O :    0.152712
  17 H :   -0.060048
  18 H :   -0.109777
  19 O :    0.281059
  20 H :   -0.084200
  21 H :   -0.158417
  22 O :    0.262555
  23 H :   -0.145636
  24 H :   -0.175338
  25 O :    0.233833
  26 H :   -0.110185
  27 H :   -0.088733
  28 O :    0.264885
  29 H :   -0.134131
  30 H :   -0.162561
  31 O :    0.274513
  32 H :   -0.086706
  33 H :   -0.087636
  34 O :    0.140643
  35 H :   -0.072836
  36 H :   -0.105397
  37 O :    0.198349
  38 H :   -0.126316
  39 H :   -0.103143
  40 O :    0.295669
  41 H :   -0.207286
  42 H :   -0.071529
  43 O :    0.285549
  44 H :   -0.034394
  45 H :   -0.144468
  46 O :    0.322828
  47 H :   -0.038845
  48 H :   -0.186222
  49 O :    0.312187
  50 H :   -0.195848
  51 H :   -0.136110
  52 O :    0.154364
  53 H :   -0.075788
  54 H :   -0.123428
  55 O :    0.196901
  56 H :   -0.113918
  57 H :   -0.140103
  58 O :    0.219593
  59 H :   -0.166078
  60 H :   -0.076575
  61 O :    0.181697
  62 H :   -0.119763
  63 H :   -0.046411
  64 O :    0.252125
  65 H :   -0.078666
  66 H :   -0.080449
  67 O :    0.355073
  68 H :   -0.075663
  69 H :   -0.158893
  70 O :    0.185985
  71 H :   -0.044147
  72 H :   -0.190891
  73 O :    0.218327
  74 H :   -0.177691
  75 H :   -0.128049
  76 O :    0.173658
  77 H :   -0.004169
  78 H :   -0.129089
  79 O :    0.118246
  80 H :   -0.190275
  81 H :   -0.009080
  82 O :    0.317167
  83 H :   -0.087743
  84 H :   -0.176461
  85 O :    0.140617
  86 H :   -0.079487
  87 H :   -0.027397
  88 O :    0.135216
  89 H :   -0.085438
  90 H :   -0.027000
  91 O :    0.277221
  92 H :   -0.062843
  93 H :   -0.110722
  94 O :    0.207578
  95 H :   -0.090231
  96 H :   -0.105849
  97 O :    0.154924
  98 H :   -0.098741
  99 H :   -0.068004
 100 O :    0.152632
 101 H :   -0.130992
 102 H :   -0.163685
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.558899  s :     2.558899
      pz      :     0.805149  p :     2.518380
      px      :     0.859590
      py      :     0.853642
      dz2     :     0.276773  d :     1.068925
      dxz     :     0.272836
      dyz     :     0.197097
      dx2y2   :     0.128699
      dxy     :     0.193520
      f0      :     0.129638  f :     0.490599
      f+1     :     0.073909
      f-1     :     0.069432
      f+2     :     0.080989
      f-2     :     0.088076
      f+3     :     0.020481
      f-3     :     0.028075
  1 H s       :     0.684660  s :     0.684660
      pz      :     0.048223  p :     0.173661
      px      :     0.067945
      py      :     0.057494
      dz2     :     0.003928  d :     0.034248
      dxz     :     0.007418
      dyz     :     0.004422
      dx2y2   :     0.010054
      dxy     :     0.008426
  2 H s       :     0.674043  s :     0.674043
      pz      :     0.034125  p :     0.140805
      px      :     0.039407
      py      :     0.067273
      dz2     :     0.003024  d :     0.026915
      dxz     :     0.001934
      dyz     :     0.006371
      dx2y2   :     0.007138
      dxy     :     0.008448
  3 C s       :     2.571857  s :     2.571857
      pz      :     0.859094  p :     2.587925
      px      :     0.875336
      py      :     0.853495
      dz2     :     0.152341  d :     0.840242
      dxz     :     0.226471
      dyz     :     0.105879
      dx2y2   :     0.177649
      dxy     :     0.177902
      f0      :     0.060449  f :     0.353863
      f+1     :     0.043341
      f-1     :     0.035359
      f+2     :     0.031392
      f-2     :     0.074057
      f+3     :     0.054724
      f-3     :     0.054541
  4 H s       :     0.632998  s :     0.632998
      pz      :     0.033336  p :     0.133856
      px      :     0.038927
      py      :     0.061593
      dz2     :     0.002389  d :     0.025037
      dxz     :     0.002031
      dyz     :     0.005820
      dx2y2   :     0.007184
      dxy     :     0.007613
  5 H s       :     0.658196  s :     0.658196
      pz      :     0.063364  p :     0.155673
      px      :     0.051673
      py      :     0.040636
      dz2     :     0.008916  d :     0.028989
      dxz     :     0.008248
      dyz     :     0.004845
      dx2y2   :     0.002873
      dxy     :     0.004106
  6 C s       :     2.567112  s :     2.567112
      pz      :     0.861005  p :     2.599511
      px      :     0.880254
      py      :     0.858252
      dz2     :     0.184989  d :     0.891215
      dxz     :     0.194985
      dyz     :     0.107631
      dx2y2   :     0.207553
      dxy     :     0.196058
      f0      :     0.052354  f :     0.358970
      f+1     :     0.057838
      f-1     :     0.021575
      f+2     :     0.034688
      f-2     :     0.062261
      f+3     :     0.063301
      f-3     :     0.066952
  7 H s       :     0.651627  s :     0.651627
      pz      :     0.044357  p :     0.150148
      px      :     0.041713
      py      :     0.064078
      dz2     :     0.004593  d :     0.029601
      dxz     :     0.002272
      dyz     :     0.007258
      dx2y2   :     0.007162
      dxy     :     0.008316
  8 H s       :     0.657324  s :     0.657324
      pz      :     0.068823  p :     0.155065
      px      :     0.044581
      py      :     0.041661
      dz2     :     0.010204  d :     0.030303
      dxz     :     0.008950
      dyz     :     0.008209
      dx2y2   :     0.000961
      dxy     :     0.001980
  9 C s       :     2.595298  s :     2.595298
      pz      :     0.905089  p :     2.527197
      px      :     0.814234
      py      :     0.807873
      dz2     :     0.227737  d :     1.035187
      dxz     :     0.199086
      dyz     :     0.097206
      dx2y2   :     0.240686
      dxy     :     0.270472
      f0      :     0.058905  f :     0.476495
      f+1     :     0.064456
      f-1     :     0.033422
      f+2     :     0.035075
      f-2     :     0.085315
      f+3     :     0.116912
      f-3     :     0.082410
 10 H s       :     0.660426  s :     0.660426
      pz      :     0.034945  p :     0.134733
      px      :     0.035499
      py      :     0.064290
      dz2     :     0.003434  d :     0.024099
      dxz     :     0.002154
      dyz     :     0.005738
      dx2y2   :     0.005641
      dxy     :     0.007131
 11 H s       :     0.666151  s :     0.666151
      pz      :     0.073523  p :     0.146500
      px      :     0.040882
      py      :     0.032095
      dz2     :     0.010492  d :     0.027694
      dxz     :     0.008548
      dyz     :     0.006197
      dx2y2   :     0.000898
      dxy     :     0.001559
 12 O s       :     3.159033  s :     3.159033
      pz      :     1.374377  p :     4.261808
      px      :     1.397754
      py      :     1.489677
      dz2     :     0.043896  d :     0.290589
      dxz     :     0.074106
      dyz     :     0.031121
      dx2y2   :     0.086818
      dxy     :     0.054647
      f0      :     0.008948  f :     0.063142
      f+1     :     0.008085
      f-1     :     0.004715
      f+2     :     0.001338
      f-2     :     0.011805
      f+3     :     0.014784
      f-3     :     0.013467
 13 H s       :     0.570462  s :     0.570462
      pz      :     0.153732  p :     0.320099
      px      :     0.087438
      py      :     0.078929
      dz2     :     0.029683  d :     0.084731
      dxz     :     0.023997
      dyz     :     0.019470
      dx2y2   :     0.005268
      dxy     :     0.006312
 14 O s       :     3.069252  s :     3.069252
      pz      :     1.241693  p :     4.130773
      px      :     1.418984
      py      :     1.470097
      dz2     :     0.097702  d :     0.346189
      dxz     :     0.105208
      dyz     :     0.057858
      dx2y2   :     0.042761
      dxy     :     0.042660
      f0      :     0.018522  f :     0.086490
      f+1     :     0.015515
      f-1     :     0.011736
      f+2     :     0.018790
      f-2     :     0.013421
      f+3     :     0.006451
      f-3     :     0.002057
 15 H s       :     0.573734  s :     0.573734
      pz      :     0.143342  p :     0.391647
      px      :     0.145950
      py      :     0.102356
      dz2     :     0.027392  d :     0.104244
      dxz     :     0.026018
      dyz     :     0.021251
      dx2y2   :     0.014471
      dxy     :     0.015111
 16 O s       :     3.244365  s :     3.244365
      pz      :     1.522381  p :     4.492945
      px      :     1.536512
      py      :     1.434052
      dz2     :     0.003966  d :     0.092610
      dxz     :     0.025682
      dyz     :     0.027380
      dx2y2   :     0.008322
      dxy     :     0.027261
      f0      :     0.002641  f :     0.017369
      f+1     :     0.000602
      f-1     :     0.000937
      f+2     :     0.001151
      f-2     :     0.006208
      f+3     :     0.002728
      f-3     :     0.003102
 17 H s       :     0.591048  s :     0.591048
      pz      :     0.123863  p :     0.389394
      px      :     0.116296
      py      :     0.149236
      dz2     :     0.015565  d :     0.079606
      dxz     :     0.013138
      dyz     :     0.015871
      dx2y2   :     0.015796
      dxy     :     0.019236
 18 H s       :     0.617430  s :     0.617430
      pz      :     0.122883  p :     0.400019
      px      :     0.155073
      py      :     0.122062
      dz2     :     0.018104  d :     0.092328
      dxz     :     0.019684
      dyz     :     0.013138
      dx2y2   :     0.020926
      dxy     :     0.020476
 19 O s       :     3.176631  s :     3.176631
      pz      :     1.578012  p :     4.376135
      px      :     1.341480
      py      :     1.456644
      dz2     :     0.023793  d :     0.144009
      dxz     :     0.019454
      dyz     :     0.024671
      dx2y2   :     0.033013
      dxy     :     0.043078
      f0      :     0.002322  f :     0.022166
      f+1     :     0.002662
      f-1     :     0.001137
      f+2     :     0.001986
      f-2     :     0.002376
      f+3     :     0.005886
      f-3     :     0.005797
 20 H s       :     0.580468  s :     0.580468
      pz      :     0.099342  p :     0.413984
      px      :     0.213793
      py      :     0.100848
      dz2     :     0.010098  d :     0.089748
      dxz     :     0.024768
      dyz     :     0.005869
      dx2y2   :     0.021487
      dxy     :     0.027526
 21 H s       :     0.625437  s :     0.625437
      pz      :     0.121066  p :     0.427339
      px      :     0.118554
      py      :     0.187719
      dz2     :     0.012024  d :     0.105641
      dxz     :     0.012495
      dyz     :     0.024880
      dx2y2   :     0.032456
      dxy     :     0.023786
 22 O s       :     3.170594  s :     3.170594
      pz      :     1.463363  p :     4.428404
      px      :     1.501731
      py      :     1.463310
      dz2     :     0.012474  d :     0.118089
      dxz     :     0.033718
      dyz     :     0.022257
      dx2y2   :     0.034315
      dxy     :     0.015325
      f0      :     0.002263  f :     0.020359
      f+1     :     0.003956
      f-1     :     0.000551
      f+2     :     0.005352
      f-2     :     0.002072
      f+3     :     0.002038
      f-3     :     0.004127
 23 H s       :     0.610997  s :     0.610997
      pz      :     0.124880  p :     0.437993
      px      :     0.098159
      py      :     0.214953
      dz2     :     0.017621  d :     0.096646
      dxz     :     0.007838
      dyz     :     0.024720
      dx2y2   :     0.022099
      dxy     :     0.024368
 24 H s       :     0.596259  s :     0.596259
      pz      :     0.196206  p :     0.481424
      px      :     0.189965
      py      :     0.095253
      dz2     :     0.028024  d :     0.097655
      dxz     :     0.025900
      dyz     :     0.016405
      dx2y2   :     0.014346
      dxy     :     0.012980
 25 O s       :     3.190130  s :     3.190130
      pz      :     1.498342  p :     4.438985
      px      :     1.445175
      py      :     1.495468
      dz2     :     0.012239  d :     0.116480
      dxz     :     0.037519
      dyz     :     0.033583
      dx2y2   :     0.009752
      dxy     :     0.023387
      f0      :     0.002641  f :     0.020573
      f+1     :     0.004540
      f-1     :     0.002533
      f+2     :     0.001591
      f-2     :     0.005799
      f+3     :     0.002113
      f-3     :     0.001356
 26 H s       :     0.618843  s :     0.618843
      pz      :     0.173596  p :     0.392999
      px      :     0.114017
      py      :     0.105386
      dz2     :     0.027656  d :     0.098343
      dxz     :     0.023851
      dyz     :     0.020646
      dx2y2   :     0.014759
      dxy     :     0.011432
 27 H s       :     0.605952  s :     0.605952
      pz      :     0.120752  p :     0.386764
      px      :     0.121016
      py      :     0.144997
      dz2     :     0.011332  d :     0.096017
      dxz     :     0.018012
      dyz     :     0.017785
      dx2y2   :     0.028925
      dxy     :     0.019962
 28 O s       :     3.162730  s :     3.162730
      pz      :     1.314817  p :     4.444424
      px      :     1.585305
      py      :     1.544301
      dz2     :     0.035143  d :     0.111067
      dxz     :     0.015550
      dyz     :     0.024955
      dx2y2   :     0.013139
      dxy     :     0.022280
      f0      :     0.005873  f :     0.016894
      f+1     :     0.000895
      f-1     :     0.002476
      f+2     :     0.000702
      f-2     :     0.004170
      f+3     :     0.001807
      f-3     :     0.000971
 29 H s       :     0.621391  s :     0.621391
      pz      :     0.201198  p :     0.412726
      px      :     0.106432
      py      :     0.105096
      dz2     :     0.031681  d :     0.100014
      dxz     :     0.033411
      dyz     :     0.033315
      dx2y2   :     0.000921
      dxy     :     0.000686
 30 H s       :     0.597168  s :     0.597168
      pz      :     0.120361  p :     0.464820
      px      :     0.150267
      py      :     0.194192
      dz2     :     0.021147  d :     0.100572
      dxz     :     0.017029
      dyz     :     0.019036
      dx2y2   :     0.024702
      dxy     :     0.018658
 31 O s       :     3.191502  s :     3.191502
      pz      :     1.451717  p :     4.431328
      px      :     1.546091
      py      :     1.433519
      dz2     :     0.005291  d :     0.084439
      dxz     :     0.019239
      dyz     :     0.026910
      dx2y2   :     0.028794
      dxy     :     0.004205
      f0      :     0.002397  f :     0.018218
      f+1     :     0.002805
      f-1     :     0.000628
      f+2     :     0.007215
      f-2     :     0.000718
      f+3     :     0.001324
      f-3     :     0.003131
 32 H s       :     0.621906  s :     0.621906
      pz      :     0.132501  p :     0.367413
      px      :     0.149468
      py      :     0.085443
      dz2     :     0.027250  d :     0.097387
      dxz     :     0.025375
      dyz     :     0.014747
      dx2y2   :     0.016089
      dxy     :     0.013926
 33 H s       :     0.625406  s :     0.625406
      pz      :     0.103407  p :     0.364975
      px      :     0.097091
      py      :     0.164477
      dz2     :     0.018051  d :     0.097255
      dxz     :     0.007735
      dyz     :     0.024981
      dx2y2   :     0.022538
      dxy     :     0.023951
 34 O s       :     3.228543  s :     3.228543
      pz      :     1.501317  p :     4.551012
      px      :     1.634574
      py      :     1.415122
      dz2     :     0.015770  d :     0.064777
      dxz     :     0.016103
      dyz     :     0.008662
      dx2y2   :     0.020260
      dxy     :     0.003982
      f0      :     0.000769  f :     0.015025
      f+1     :     0.003888
      f-1     :     0.002975
      f+2     :     0.002375
      f-2     :     0.000815
      f+3     :     0.000599
      f-3     :     0.003606
 35 H s       :     0.619817  s :     0.619817
      pz      :     0.086956  p :     0.359857
      px      :     0.099603
      py      :     0.173298
      dz2     :     0.010572  d :     0.093163
      dxz     :     0.001201
      dyz     :     0.026406
      dx2y2   :     0.025262
      dxy     :     0.029722
 36 H s       :     0.616265  s :     0.616265
      pz      :     0.183338  p :     0.398975
      px      :     0.135293
      py      :     0.080344
      dz2     :     0.030279  d :     0.090157
      dxz     :     0.025547
      dyz     :     0.016566
      dx2y2   :     0.010176
      dxy     :     0.007590
 37 O s       :     3.198070  s :     3.198070
      pz      :     1.612940  p :     4.518529
      px      :     1.561864
      py      :     1.343725
      dz2     :     0.004760  d :     0.070084
      dxz     :     0.010062
      dyz     :     0.010224
      dx2y2   :     0.013792
      dxy     :     0.031246
      f0      :     0.002040  f :     0.014967
      f+1     :     0.000282
      f-1     :     0.001968
      f+2     :     0.000455
      f-2     :     0.003148
      f+3     :     0.004439
      f-3     :     0.002634
 38 H s       :     0.632046  s :     0.632046
      pz      :     0.126722  p :     0.395000
      px      :     0.160247
      py      :     0.108031
      dz2     :     0.017383  d :     0.099270
      dxz     :     0.019481
      dyz     :     0.015410
      dx2y2   :     0.024662
      dxy     :     0.022335
 39 H s       :     0.626019  s :     0.626019
      pz      :     0.111649  p :     0.379218
      px      :     0.119465
      py      :     0.148104
      dz2     :     0.012712  d :     0.097906
      dxz     :     0.007841
      dyz     :     0.025547
      dx2y2   :     0.023901
      dxy     :     0.027904
 40 O s       :     3.173677  s :     3.173677
      pz      :     1.499463  p :     4.427934
      px      :     1.454808
      py      :     1.473664
      dz2     :     0.005271  d :     0.083307
      dxz     :     0.018014
      dyz     :     0.021984
      dx2y2   :     0.027730
      dxy     :     0.010309
      f0      :     0.002450  f :     0.019412
      f+1     :     0.000624
      f-1     :     0.001553
      f+2     :     0.006150
      f-2     :     0.002343
      f+3     :     0.004750
      f-3     :     0.001542
 41 H s       :     0.632200  s :     0.632200
      pz      :     0.149454  p :     0.459025
      px      :     0.124761
      py      :     0.184810
      dz2     :     0.026874  d :     0.116062
      dxz     :     0.015690
      dyz     :     0.024867
      dx2y2   :     0.022544
      dxy     :     0.026087
 42 H s       :     0.607405  s :     0.607405
      pz      :     0.107323  p :     0.365909
      px      :     0.164915
      py      :     0.093671
      dz2     :     0.017447  d :     0.098215
      dxz     :     0.026129
      dyz     :     0.006955
      dx2y2   :     0.023479
      dxy     :     0.024206
 43 O s       :     3.190788  s :     3.190788
      pz      :     1.450608  p :     4.374912
      px      :     1.523141
      py      :     1.401163
      dz2     :     0.026220  d :     0.124576
      dxz     :     0.012957
      dyz     :     0.030330
      dx2y2   :     0.026057
      dxy     :     0.029012
      f0      :     0.000948  f :     0.024174
      f+1     :     0.004402
      f-1     :     0.005936
      f+2     :     0.001239
      f-2     :     0.003717
      f+3     :     0.006263
      f-3     :     0.001669
 44 H s       :     0.597878  s :     0.597878
      pz      :     0.146199  p :     0.343952
      px      :     0.108104
      py      :     0.089650
      dz2     :     0.030758  d :     0.092563
      dxz     :     0.023704
      dyz     :     0.019889
      dx2y2   :     0.008770
      dxy     :     0.009443
 45 H s       :     0.600249  s :     0.600249
      pz      :     0.097204  p :     0.443613
      px      :     0.156114
      py      :     0.190295
      dz2     :     0.008594  d :     0.100607
      dxz     :     0.009998
      dyz     :     0.022122
      dx2y2   :     0.032448
      dxy     :     0.027445
 46 O s       :     3.167772  s :     3.167772
      pz      :     1.357459  p :     4.393004
      px      :     1.625430
      py      :     1.410115
      dz2     :     0.038820  d :     0.096917
      dxz     :     0.005002
      dyz     :     0.014328
      dx2y2   :     0.023230
      dxy     :     0.015537
      f0      :     0.007446  f :     0.019480
      f+1     :     0.001157
      f-1     :     0.002932
      f+2     :     0.001916
      f-2     :     0.000745
      f+3     :     0.003393
      f-3     :     0.001891
 47 H s       :     0.602081  s :     0.602081
      pz      :     0.077259  p :     0.345345
      px      :     0.106071
      py      :     0.162015
      dz2     :     0.014657  d :     0.091419
      dxz     :     0.005210
      dyz     :     0.020704
      dx2y2   :     0.023955
      dxy     :     0.026894
 48 H s       :     0.639247  s :     0.639247
      pz      :     0.187385  p :     0.430732
      px      :     0.134401
      py      :     0.108946
      dz2     :     0.034305  d :     0.116243
      dxz     :     0.043634
      dyz     :     0.037590
      dx2y2   :     0.000362
      dxy     :     0.000352
 49 O s       :     3.144476  s :     3.144476
      pz      :     1.414354  p :     4.413061
      px      :     1.551989
      py      :     1.446717
      dz2     :     0.022407  d :     0.110854
      dxz     :     0.019444
      dyz     :     0.028799
      dx2y2   :     0.024379
      dxy     :     0.015825
      f0      :     0.002865  f :     0.019423
      f+1     :     0.005291
      f-1     :     0.000803
      f+2     :     0.002621
      f-2     :     0.002366
      f+3     :     0.001987
      f-3     :     0.003489
 50 H s       :     0.637530  s :     0.637530
      pz      :     0.187341  p :     0.443422
      px      :     0.152367
      py      :     0.103713
      dz2     :     0.037101  d :     0.114897
      dxz     :     0.032397
      dyz     :     0.028348
      dx2y2   :     0.009250
      dxy     :     0.007800
 51 H s       :     0.593627  s :     0.593627
      pz      :     0.126738  p :     0.446559
      px      :     0.111166
      py      :     0.208654
      dz2     :     0.016883  d :     0.095923
      dxz     :     0.008005
      dyz     :     0.022784
      dx2y2   :     0.023029
      dxy     :     0.025223
 52 O s       :     3.228167  s :     3.228167
      pz      :     1.646619  p :     4.525229
      px      :     1.480941
      py      :     1.397669
      dz2     :     0.018109  d :     0.076538
      dxz     :     0.003570
      dyz     :     0.012117
      dx2y2   :     0.027390
      dxy     :     0.015352
      f0      :     0.001551  f :     0.015702
      f+1     :     0.001155
      f-1     :     0.001020
      f+2     :     0.003409
      f-2     :     0.001667
      f+3     :     0.000855
      f-3     :     0.006045
 53 H s       :     0.589835  s :     0.589835
      pz      :     0.097117  p :     0.403091
      px      :     0.225820
      py      :     0.080154
      dz2     :     0.009015  d :     0.082863
      dxz     :     0.021531
      dyz     :     0.005960
      dx2y2   :     0.026490
      dxy     :     0.019866
 54 H s       :     0.626673  s :     0.626673
      pz      :     0.128609  p :     0.392995
      px      :     0.094733
      py      :     0.169652
      dz2     :     0.015458  d :     0.103760
      dxz     :     0.003718
      dyz     :     0.032492
      dx2y2   :     0.024149
      dxy     :     0.027944
 55 O s       :     3.214478  s :     3.214478
      pz      :     1.545167  p :     4.498746
      px      :     1.374650
      py      :     1.578930
      dz2     :     0.011049  d :     0.072382
      dxz     :     0.013187
      dyz     :     0.016668
      dx2y2   :     0.024658
      dxy     :     0.006821
      f0      :     0.001500  f :     0.017493
      f+1     :     0.002372
      f-1     :     0.002779
      f+2     :     0.004001
      f-2     :     0.002492
      f+3     :     0.003954
      f-3     :     0.000394
 56 H s       :     0.628191  s :     0.628191
      pz      :     0.156847  p :     0.384794
      px      :     0.091099
      py      :     0.136849
      dz2     :     0.029812  d :     0.100934
      dxz     :     0.017044
      dyz     :     0.024408
      dx2y2   :     0.017365
      dxy     :     0.012305
 57 H s       :     0.596842  s :     0.596842
      pz      :     0.105812  p :     0.450265
      px      :     0.245578
      py      :     0.098875
      dz2     :     0.009201  d :     0.092996
      dxz     :     0.030115
      dyz     :     0.002438
      dx2y2   :     0.023672
      dxy     :     0.027569
 58 O s       :     3.198388  s :     3.198388
      pz      :     1.470128  p :     4.497481
      px      :     1.545739
      py      :     1.481613
      dz2     :     0.020299  d :     0.068304
      dxz     :     0.013890
      dyz     :     0.010385
      dx2y2   :     0.003723
      dxy     :     0.020007
      f0      :     0.003191  f :     0.016234
      f+1     :     0.003636
      f-1     :     0.003851
      f+2     :     0.000429
      f-2     :     0.001019
      f+3     :     0.003159
      f-3     :     0.000948
 59 H s       :     0.640353  s :     0.640353
      pz      :     0.108647  p :     0.414493
      px      :     0.142691
      py      :     0.163155
      dz2     :     0.008375  d :     0.111233
      dxz     :     0.012866
      dyz     :     0.023748
      dx2y2   :     0.039424
      dxy     :     0.026820
 60 H s       :     0.607024  s :     0.607024
      pz      :     0.184020  p :     0.380620
      px      :     0.109152
      py      :     0.087448
      dz2     :     0.031100  d :     0.088930
      dxz     :     0.024056
      dyz     :     0.021507
      dx2y2   :     0.006740
      dxy     :     0.005527
 61 O s       :     3.226936  s :     3.226936
      pz      :     1.677719  p :     4.513679
      px      :     1.293096
      py      :     1.542863
      dz2     :     0.011223  d :     0.061309
      dxz     :     0.002397
      dyz     :     0.003421
      dx2y2   :     0.006724
      dxy     :     0.037544
      f0      :     0.001312  f :     0.016379
      f+1     :     0.002129
      f-1     :     0.000961
      f+2     :     0.000177
      f-2     :     0.001398
      f+3     :     0.003535
      f-3     :     0.006866
 62 H s       :     0.628955  s :     0.628955
      pz      :     0.118149  p :     0.388699
      px      :     0.130079
      py      :     0.140471
      dz2     :     0.008850  d :     0.102108
      dxz     :     0.024876
      dyz     :     0.012378
      dx2y2   :     0.027133
      dxy     :     0.028871
 63 H s       :     0.616562  s :     0.616562
      pz      :     0.104064  p :     0.342351
      px      :     0.106794
      py      :     0.131492
      dz2     :     0.010216  d :     0.087498
      dxz     :     0.017425
      dyz     :     0.012709
      dx2y2   :     0.022343
      dxy     :     0.024804
 64 O s       :     3.187439  s :     3.187439
      pz      :     1.411810  p :     4.458205
      px      :     1.606651
      py      :     1.439745
      dz2     :     0.028353  d :     0.086501
      dxz     :     0.008788
      dyz     :     0.016960
      dx2y2   :     0.019135
      dxy     :     0.013266
      f0      :     0.005377  f :     0.015730
      f+1     :     0.000845
      f-1     :     0.002811
      f+2     :     0.001520
      f-2     :     0.000829
      f+3     :     0.003518
      f-3     :     0.000830
 65 H s       :     0.607534  s :     0.607534
      pz      :     0.182283  p :     0.372241
      px      :     0.103977
      py      :     0.085981
      dz2     :     0.036048  d :     0.098891
      dxz     :     0.032343
      dyz     :     0.026298
      dx2y2   :     0.002089
      dxy     :     0.002111
 66 H s       :     0.631410  s :     0.631410
      pz      :     0.077494  p :     0.356329
      px      :     0.120603
      py      :     0.158232
      dz2     :     0.011910  d :     0.092709
      dxz     :     0.006065
      dyz     :     0.018976
      dx2y2   :     0.028759
      dxy     :     0.027000
 67 O s       :     3.148065  s :     3.148065
      pz      :     1.466953  p :     4.384985
      px      :     1.384667
      py      :     1.533366
      dz2     :     0.025010  d :     0.093148
      dxz     :     0.006690
      dyz     :     0.017866
      dx2y2   :     0.024120
      dxy     :     0.019462
      f0      :     0.002486  f :     0.018730
      f+1     :     0.003524
      f-1     :     0.004032
      f+2     :     0.002133
      f-2     :     0.000733
      f+3     :     0.003777
      f-3     :     0.002045
 68 H s       :     0.613318  s :     0.613318
      pz      :     0.087059  p :     0.363938
      px      :     0.170864
      py      :     0.106014
      dz2     :     0.009803  d :     0.098407
      dxz     :     0.026401
      dyz     :     0.003027
      dx2y2   :     0.028918
      dxy     :     0.030257
 69 H s       :     0.638837  s :     0.638837
      pz      :     0.180357  p :     0.407841
      px      :     0.094575
      py      :     0.132909
      dz2     :     0.038410  d :     0.112216
      dxz     :     0.025546
      dyz     :     0.032352
      dx2y2   :     0.008777
      dxy     :     0.007130
 70 O s       :     3.204987  s :     3.204987
      pz      :     1.377190  p :     4.521520
      px      :     1.461133
      py      :     1.683197
      dz2     :     0.033250  d :     0.071463
      dxz     :     0.010978
      dyz     :     0.001950
      dx2y2   :     0.018465
      dxy     :     0.006820
      f0      :     0.006805  f :     0.016046
      f+1     :     0.003059
      f-1     :     0.000849
      f+2     :     0.001153
      f-2     :     0.000288
      f+3     :     0.003224
      f-3     :     0.000668
 71 H s       :     0.607459  s :     0.607459
      pz      :     0.166199  p :     0.346999
      px      :     0.076790
      py      :     0.104011
      dz2     :     0.032470  d :     0.089689
      dxz     :     0.024989
      dyz     :     0.031408
      dx2y2   :     0.000529
      dxy     :     0.000292
 72 H s       :     0.637893  s :     0.637893
      pz      :     0.098646  p :     0.444159
      px      :     0.218640
      py      :     0.126874
      dz2     :     0.013609  d :     0.108838
      dxz     :     0.028388
      dyz     :     0.002249
      dx2y2   :     0.026423
      dxy     :     0.038169
 73 O s       :     3.181538  s :     3.181538
      pz      :     1.646296  p :     4.500614
      px      :     1.513369
      py      :     1.340950
      dz2     :     0.011016  d :     0.083152
      dxz     :     0.008442
      dyz     :     0.006583
      dx2y2   :     0.036633
      dxy     :     0.020478
      f0      :     0.001630  f :     0.016370
      f+1     :     0.000906
      f-1     :     0.001941
      f+2     :     0.001688
      f-2     :     0.001656
      f+3     :     0.001562
      f-3     :     0.006987
 74 H s       :     0.643998  s :     0.643998
      pz      :     0.136491  p :     0.424242
      px      :     0.187660
      py      :     0.100091
      dz2     :     0.014276  d :     0.109451
      dxz     :     0.028817
      dyz     :     0.010173
      dx2y2   :     0.032837
      dxy     :     0.023347
 75 H s       :     0.610475  s :     0.610475
      pz      :     0.110962  p :     0.419941
      px      :     0.095050
      py      :     0.213929
      dz2     :     0.008147  d :     0.097633
      dxz     :     0.000284
      dyz     :     0.034561
      dx2y2   :     0.023883
      dxy     :     0.030758
 76 O s       :     3.229386  s :     3.229386
      pz      :     1.631580  p :     4.506653
      px      :     1.372005
      py      :     1.503068
      dz2     :     0.007015  d :     0.073275
      dxz     :     0.016625
      dyz     :     0.007931
      dx2y2   :     0.011543
      dxy     :     0.030161
      f0      :     0.001251  f :     0.017028
      f+1     :     0.001122
      f-1     :     0.001811
      f+2     :     0.003017
      f-2     :     0.003021
      f+3     :     0.005099
      f-3     :     0.001708
 77 H s       :     0.601398  s :     0.601398
      pz      :     0.090307  p :     0.321301
      px      :     0.087920
      py      :     0.143074
      dz2     :     0.007798  d :     0.081470
      dxz     :     0.009818
      dyz     :     0.017402
      dx2y2   :     0.025777
      dxy     :     0.020674
 78 H s       :     0.627952  s :     0.627952
      pz      :     0.139180  p :     0.395836
      px      :     0.147497
      py      :     0.109159
      dz2     :     0.021643  d :     0.105301
      dxz     :     0.029036
      dyz     :     0.008724
      dx2y2   :     0.018821
      dxy     :     0.027078
 79 O s       :     3.227172  s :     3.227172
      pz      :     1.570079  p :     4.569722
      px      :     1.597442
      py      :     1.402201
      dz2     :     0.007912  d :     0.069372
      dxz     :     0.012190
      dyz     :     0.017666
      dx2y2   :     0.017229
      dxy     :     0.014376
      f0      :     0.001399  f :     0.015489
      f+1     :     0.001927
      f-1     :     0.002467
      f+2     :     0.002822
      f-2     :     0.002652
      f+3     :     0.000753
      f-3     :     0.003469
 80 H s       :     0.624742  s :     0.624742
      pz      :     0.120905  p :     0.462569
      px      :     0.117987
      py      :     0.223676
      dz2     :     0.010108  d :     0.102963
      dxz     :     0.004301
      dyz     :     0.031230
      dx2y2   :     0.026678
      dxy     :     0.030646
 81 H s       :     0.596837  s :     0.596837
      pz      :     0.135318  p :     0.328243
      px      :     0.114750
      py      :     0.078175
      dz2     :     0.022393  d :     0.084000
      dxz     :     0.020877
      dyz     :     0.015419
      dx2y2   :     0.014351
      dxy     :     0.010960
 82 O s       :     3.170578  s :     3.170578
      pz      :     1.556700  p :     4.396253
      px      :     1.459130
      py      :     1.380424
      dz2     :     0.014234  d :     0.093851
      dxz     :     0.014425
      dyz     :     0.007859
      dx2y2   :     0.037250
      dxy     :     0.020083
      f0      :     0.000772  f :     0.022152
      f+1     :     0.003268
      f-1     :     0.002246
      f+2     :     0.002331
      f-2     :     0.003215
      f+3     :     0.007118
      f-3     :     0.003201
 83 H s       :     0.614337  s :     0.614337
      pz      :     0.133796  p :     0.373952
      px      :     0.149141
      py      :     0.091015
      dz2     :     0.024321  d :     0.099454
      dxz     :     0.023450
      dyz     :     0.012671
      dx2y2   :     0.021849
      dxy     :     0.017163
 84 H s       :     0.620695  s :     0.620695
      pz      :     0.117827  p :     0.447003
      px      :     0.132135
      py      :     0.197041
      dz2     :     0.010077  d :     0.108763
      dxz     :     0.005609
      dyz     :     0.032138
      dx2y2   :     0.026894
      dxy     :     0.034044
 85 O s       :     3.254924  s :     3.254924
      pz      :     1.555277  p :     4.518609
      px      :     1.383811
      py      :     1.579521
      dz2     :     0.012429  d :     0.068675
      dxz     :     0.025025
      dyz     :     0.002037
      dx2y2   :     0.005383
      dxy     :     0.023802
      f0      :     0.001246  f :     0.017174
      f+1     :     0.004898
      f-1     :     0.001187
      f+2     :     0.002297
      f-2     :     0.003318
      f+3     :     0.001783
      f-3     :     0.002445
 86 H s       :     0.621156  s :     0.621156
      pz      :     0.153081  p :     0.367639
      px      :     0.116123
      py      :     0.098435
      dz2     :     0.027858  d :     0.090692
      dxz     :     0.022795
      dyz     :     0.016574
      dx2y2   :     0.009793
      dxy     :     0.013672
 87 H s       :     0.601589  s :     0.601589
      pz      :     0.092057  p :     0.338758
      px      :     0.117113
      py      :     0.129588
      dz2     :     0.008189  d :     0.087050
      dxz     :     0.017498
      dyz     :     0.011195
      dx2y2   :     0.026979
      dxy     :     0.023189
 88 O s       :     3.257649  s :     3.257649
      pz      :     1.383518  p :     4.501160
      px      :     1.531211
      py      :     1.586431
      dz2     :     0.009803  d :     0.087715
      dxz     :     0.030413
      dyz     :     0.018945
      dx2y2   :     0.009410
      dxy     :     0.019144
      f0      :     0.002217  f :     0.018259
      f+1     :     0.004435
      f-1     :     0.000541
      f+2     :     0.002681
      f-2     :     0.005259
      f+3     :     0.001282
      f-3     :     0.001844
 89 H s       :     0.627930  s :     0.627930
      pz      :     0.129953  p :     0.363454
      px      :     0.130815
      py      :     0.102686
      dz2     :     0.025631  d :     0.094053
      dxz     :     0.026108
      dyz     :     0.019402
      dx2y2   :     0.010592
      dxy     :     0.012321
 90 H s       :     0.595824  s :     0.595824
      pz      :     0.102886  p :     0.350930
      px      :     0.130518
      py      :     0.117525
      dz2     :     0.016380  d :     0.080246
      dxz     :     0.018712
      dyz     :     0.012930
      dx2y2   :     0.015831
      dxy     :     0.016392
 91 O s       :     3.191339  s :     3.191339
      pz      :     1.532667  p :     4.419668
      px      :     1.455875
      py      :     1.431126
      dz2     :     0.009157  d :     0.090989
      dxz     :     0.016356
      dyz     :     0.017436
      dx2y2   :     0.018649
      dxy     :     0.029391
      f0      :     0.002307  f :     0.020783
      f+1     :     0.001913
      f-1     :     0.001280
      f+2     :     0.000695
      f-2     :     0.005916
      f+3     :     0.004385
      f-3     :     0.004287
 92 H s       :     0.616704  s :     0.616704
      pz      :     0.101733  p :     0.352775
      px      :     0.138534
      py      :     0.112508
      dz2     :     0.014974  d :     0.093365
      dxz     :     0.017838
      dyz     :     0.013403
      dx2y2   :     0.024293
      dxy     :     0.022856
 93 H s       :     0.624245  s :     0.624245
      pz      :     0.130874  p :     0.383527
      px      :     0.131337
      py      :     0.121316
      dz2     :     0.024574  d :     0.102950
      dxz     :     0.019417
      dyz     :     0.017994
      dx2y2   :     0.019766
      dxy     :     0.021199
 94 O s       :     3.210621  s :     3.210621
      pz      :     1.639019  p :     4.452513
      px      :     1.314686
      py      :     1.498808
      dz2     :     0.016205  d :     0.108136
      dxz     :     0.024078
      dyz     :     0.007091
      dx2y2   :     0.026868
      dxy     :     0.033894
      f0      :     0.001361  f :     0.021152
      f+1     :     0.004095
      f-1     :     0.001841
      f+2     :     0.001507
      f-2     :     0.002096
      f+3     :     0.006483
      f-3     :     0.003770
 95 H s       :     0.594956  s :     0.594956
      pz      :     0.107055  p :     0.404332
      px      :     0.100298
      py      :     0.196979
      dz2     :     0.009167  d :     0.090943
      dxz     :     0.009526
      dyz     :     0.022281
      dx2y2   :     0.028628
      dxy     :     0.021341
 96 H s       :     0.588817  s :     0.588817
      pz      :     0.101178  p :     0.429410
      px      :     0.222240
      py      :     0.105992
      dz2     :     0.008800  d :     0.087621
      dxz     :     0.027742
      dyz     :     0.002341
      dx2y2   :     0.020863
      dxy     :     0.027876
 97 O s       :     3.216049  s :     3.216049
      pz      :     1.588073  p :     4.543841
      px      :     1.482921
      py      :     1.472847
      dz2     :     0.004177  d :     0.069323
      dxz     :     0.015982
      dyz     :     0.012812
      dx2y2   :     0.028148
      dxy     :     0.008204
      f0      :     0.002516  f :     0.015864
      f+1     :     0.000568
      f-1     :     0.000876
      f+2     :     0.004799
      f-2     :     0.000287
      f+3     :     0.003244
      f-3     :     0.003573
 98 H s       :     0.614119  s :     0.614119
      pz      :     0.114488  p :     0.384926
      px      :     0.089873
      py      :     0.180565
      dz2     :     0.017291  d :     0.099696
      dxz     :     0.005670
      dyz     :     0.029285
      dx2y2   :     0.023518
      dxy     :     0.023933
 99 H s       :     0.618620  s :     0.618620
      pz      :     0.111430  p :     0.356855
      px      :     0.162821
      py      :     0.082604
      dz2     :     0.016182  d :     0.092529
      dxz     :     0.026680
      dyz     :     0.005641
      dx2y2   :     0.023013
      dxy     :     0.021014
100 O s       :     3.210701  s :     3.210701
      pz      :     1.611229  p :     4.514491
      px      :     1.415718
      py      :     1.487544
      dz2     :     0.018395  d :     0.105317
      dxz     :     0.013420
      dyz     :     0.018976
      dx2y2   :     0.030295
      dxy     :     0.024230
      f0      :     0.002005  f :     0.016859
      f+1     :     0.001247
      f-1     :     0.000756
      f+2     :     0.003515
      f-2     :     0.003256
      f+3     :     0.004460
      f-3     :     0.001621
101 H s       :     0.591803  s :     0.591803
      pz      :     0.125158  p :     0.451175
      px      :     0.097682
      py      :     0.228335
      dz2     :     0.014358  d :     0.088015
      dxz     :     0.007847
      dyz     :     0.023706
      dx2y2   :     0.023638
      dxy     :     0.018466
102 H s       :     0.598410  s :     0.598410
      pz      :     0.111828  p :     0.471317
      px      :     0.258425
      py      :     0.101064
      dz2     :     0.009934  d :     0.093958
      dxz     :     0.029096
      dyz     :     0.003112
      dx2y2   :     0.026381
      dxy     :     0.025435
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 


                      *****************************
                      * 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      6.2866     6.0000    -0.2866     3.8498     3.8498    -0.0000
  1 H      0.7378     1.0000     0.2622     0.9157     0.9157    -0.0000
  2 H      0.8817     1.0000     0.1183     0.9918     0.9918    -0.0000
  3 C      6.2705     6.0000    -0.2705     3.7416     3.7416    -0.0000
  4 H      0.8718     1.0000     0.1282     1.0241     1.0241     0.0000
  5 H      0.8327     1.0000     0.1673     0.9693     0.9693    -0.0000
  6 C      6.2870     6.0000    -0.2870     3.7424     3.7424     0.0000
  7 H      0.8961     1.0000     0.1039     1.0236     1.0236    -0.0000
  8 H      0.8600     1.0000     0.1400     1.0180     1.0180     0.0000
  9 C      5.8847     6.0000     0.1153     3.4447     3.4447     0.0000
 10 H      0.8184     1.0000     0.1816     0.9766     0.9766     0.0000
 11 H      0.8106     1.0000     0.1894     0.9983     0.9983    -0.0000
 12 O      8.5930     8.0000    -0.5930     1.7688     1.7688    -0.0000
 13 H      0.7768     1.0000     0.2232     1.0089     1.0089     0.0000
 14 O      8.4545     8.0000    -0.4545     1.9700     1.9700     0.0000
 15 H      0.7505     1.0000     0.2495     0.9016     0.9016     0.0000
 16 O      8.6298     8.0000    -0.6298     1.9351     1.9351     0.0000
 17 H      0.6376     1.0000     0.3624     0.8881     0.8881    -0.0000
 18 H      0.7409     1.0000     0.2591     0.9716     0.9716     0.0000
 19 O      8.5828     8.0000    -0.5828     1.9332     1.9332    -0.0000
 20 H      0.6489     1.0000     0.3511     0.9038     0.9038     0.0000
 21 H      0.7665     1.0000     0.2335     0.9548     0.9548    -0.0000
 22 O      8.6262     8.0000    -0.6262     1.8890     1.8890     0.0000
 23 H      0.7243     1.0000     0.2757     0.9552     0.9552     0.0000
 24 H      0.6744     1.0000     0.3256     0.9185     0.9185     0.0000
 25 O      8.5055     8.0000    -0.5055     1.9067     1.9067     0.0000
 26 H      0.7893     1.0000     0.2107     1.0427     1.0427    -0.0000
 27 H      0.7175     1.0000     0.2825     0.9544     0.9544     0.0000
 28 O      8.5746     8.0000    -0.5746     1.9317     1.9317     0.0000
 29 H      0.7403     1.0000     0.2597     1.0153     1.0153    -0.0000
 30 H      0.7429     1.0000     0.2571     0.9910     0.9910    -0.0000
 31 O      8.5177     8.0000    -0.5177     1.9347     1.9347     0.0000
 32 H      0.7147     1.0000     0.2853     0.9513     0.9513     0.0000
 33 H      0.7349     1.0000     0.2651     0.9595     0.9595     0.0000
 34 O      8.6375     8.0000    -0.6375     1.8556     1.8556     0.0000
 35 H      0.6862     1.0000     0.3138     0.9602     0.9602     0.0000
 36 H      0.6826     1.0000     0.3174     0.9572     0.9572    -0.0000
 37 O      8.5685     8.0000    -0.5685     1.8901     1.8901    -0.0000
 38 H      0.7341     1.0000     0.2659     1.0071     1.0071    -0.0000
 39 H      0.7014     1.0000     0.2986     0.9655     0.9655    -0.0000
 40 O      8.5137     8.0000    -0.5137     1.9056     1.9056    -0.0000
 41 H      0.7769     1.0000     0.2231     0.9767     0.9767    -0.0000
 42 H      0.7214     1.0000     0.2786     0.9603     0.9603    -0.0000
 43 O      8.5416     8.0000    -0.5416     2.0405     2.0405    -0.0000
 44 H      0.7046     1.0000     0.2954     0.9410     0.9410     0.0000
 45 H      0.7241     1.0000     0.2759     0.9564     0.9564     0.0000
 46 O      8.4930     8.0000    -0.4930     1.9882     1.9882     0.0000
 47 H      0.6877     1.0000     0.3123     0.9333     0.9333    -0.0000
 48 H      0.8039     1.0000     0.1961     0.9987     0.9987     0.0000
 49 O      8.6124     8.0000    -0.6124     1.9362     1.9362    -0.0000
 50 H      0.7215     1.0000     0.2785     0.9374     0.9374     0.0000
 51 H      0.6350     1.0000     0.3650     0.9038     0.9038     0.0000
 52 O      8.7084     8.0000    -0.7084     1.7464     1.7464     0.0000
 53 H      0.6455     1.0000     0.3545     0.9227     0.9227    -0.0000
 54 H      0.6681     1.0000     0.3319     0.8863     0.8863    -0.0000
 55 O      8.5656     8.0000    -0.5656     1.8071     1.8071    -0.0000
 56 H      0.7187     1.0000     0.2813     0.9434     0.9434     0.0000
 57 H      0.7667     1.0000     0.2333     0.9662     0.9662    -0.0000
 58 O      8.5785     8.0000    -0.5785     1.8616     1.8616    -0.0000
 59 H      0.7409     1.0000     0.2591     0.9898     0.9898     0.0000
 60 H      0.6827     1.0000     0.3173     0.9131     0.9131    -0.0000
 61 O      8.5660     8.0000    -0.5660     1.9087     1.9087    -0.0000
 62 H      0.7130     1.0000     0.2870     0.9634     0.9634    -0.0000
 63 H      0.7176     1.0000     0.2824     0.9715     0.9715    -0.0000
 64 O      8.5699     8.0000    -0.5699     1.9955     1.9955    -0.0000
 65 H      0.6655     1.0000     0.3345     0.9173     0.9173    -0.0000
 66 H      0.7467     1.0000     0.2533     0.9656     0.9656     0.0000
 67 O      8.5144     8.0000    -0.5144     1.9709     1.9709     0.0000
 68 H      0.7041     1.0000     0.2959     0.9480     0.9480     0.0000
 69 H      0.7391     1.0000     0.2609     0.9582     0.9582     0.0000
 70 O      8.6107     8.0000    -0.6107     1.8730     1.8730    -0.0000
 71 H      0.6420     1.0000     0.3580     0.8915     0.8915    -0.0000
 72 H      0.7539     1.0000     0.2461     1.0476     1.0476     0.0000
 73 O      8.5755     8.0000    -0.5755     1.8100     1.8100    -0.0000
 74 H      0.7558     1.0000     0.2442     0.9548     0.9548    -0.0000
 75 H      0.7023     1.0000     0.2977     0.9664     0.9664    -0.0000
 76 O      8.6176     8.0000    -0.6176     1.8372     1.8372    -0.0000
 77 H      0.6461     1.0000     0.3539     0.8975     0.8975    -0.0000
 78 H      0.7280     1.0000     0.2720     0.9525     0.9525    -0.0000
 79 O      8.7092     8.0000    -0.7092     1.8175     1.8175    -0.0000
 80 H      0.6997     1.0000     0.3003     1.0028     1.0028    -0.0000
 81 H      0.6060     1.0000     0.3940     0.8800     0.8800    -0.0000
 82 O      8.5510     8.0000    -0.5510     1.8769     1.8769    -0.0000
 83 H      0.6993     1.0000     0.3007     0.9271     0.9271     0.0000
 84 H      0.7280     1.0000     0.2720     0.9364     0.9364    -0.0000
 85 O      8.5922     8.0000    -0.5922     1.8515     1.8515    -0.0000
 86 H      0.7234     1.0000     0.2766     0.9759     0.9759    -0.0000
 87 H      0.6628     1.0000     0.3372     0.9167     0.9167     0.0000
 88 O      8.6126     8.0000    -0.6126     1.8932     1.8932    -0.0000
 89 H      0.6982     1.0000     0.3018     0.9313     0.9313     0.0000
 90 H      0.6475     1.0000     0.3525     0.9042     0.9042     0.0000
 91 O      8.5015     8.0000    -0.5015     1.9598     1.9598     0.0000
 92 H      0.7340     1.0000     0.2660     0.9635     0.9635    -0.0000
 93 H      0.7258     1.0000     0.2742     0.9621     0.9621    -0.0000
 94 O      8.6831     8.0000    -0.6831     1.8460     1.8460     0.0000
 95 H      0.6693     1.0000     0.3307     0.8968     0.8968     0.0000
 96 H      0.6305     1.0000     0.3695     0.8591     0.8591     0.0000
 97 O      8.6017     8.0000    -0.6017     1.8775     1.8775     0.0000
 98 H      0.7061     1.0000     0.2939     1.0032     1.0032    -0.0000
 99 H      0.6964     1.0000     0.3036     0.9519     0.9519    -0.0000
100 O      8.8080     8.0000    -0.8080     1.8851     1.8851     0.0000
101 H      0.6463     1.0000     0.3537     0.9111     0.9111     0.0000
102 H      0.5966     1.0000     0.4034     0.8523     0.8523    -0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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
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410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9640 B(  0-C ,  2-H ) :   1.0262 B(  0-C ,  3-C ) :   0.8194 
B(  0-C ,  6-C ) :   0.1368 B(  0-C , 14-O ) :   0.8696 B(  3-C ,  4-H ) :   0.9939 
B(  3-C ,  5-H ) :   1.0185 B(  3-C ,  6-C ) :   0.7965 B(  3-C ,  9-C ) :   0.1220 
B(  6-C ,  7-H ) :   1.0588 B(  6-C ,  8-H ) :   1.0552 B(  6-C ,  9-C ) :   0.7984 
B(  9-C , 10-H ) :   0.9301 B(  9-C , 11-H ) :   0.9642 B(  9-C , 12-O ) :   0.7708 
B( 12-O , 13-H ) :   0.9395 B( 14-O , 15-H ) :   1.0175 B( 14-O , 19-O ) :   0.1177 
B( 15-H , 19-O ) :  -0.1335 B( 16-O , 17-H ) :   0.8464 B( 16-O , 18-H ) :   0.9675 
B( 19-O , 20-H ) :   0.8578 B( 19-O , 21-H ) :   0.9453 B( 22-O , 23-H ) :   0.9263 
B( 22-O , 24-H ) :   0.8562 B( 25-O , 26-H ) :   0.9408 B( 25-O , 27-H ) :   0.8968 
B( 28-O , 29-H ) :   0.8974 B( 28-O , 30-H ) :   0.9188 B( 31-O , 32-H ) :   0.9398 
B( 31-O , 33-H ) :   0.9487 B( 34-O , 35-H ) :   0.9467 B( 34-O , 36-H ) :   0.8833 
B( 37-O , 38-H ) :   0.9481 B( 37-O , 39-H ) :   0.9362 B( 40-O , 41-H ) :   0.9210 
B( 40-O , 42-H ) :   0.9503 B( 43-O , 44-H ) :   0.9380 B( 43-O , 45-H ) :   0.9140 
B( 46-O , 47-H ) :   0.9217 B( 46-O , 48-H ) :   0.9678 B( 49-O , 50-H ) :   0.9279 
B( 49-O , 51-H ) :   0.8708 B( 52-O , 53-H ) :   0.8158 B( 52-O , 54-H ) :   0.8736 
B( 55-O , 56-H ) :   0.9275 B( 55-O , 57-H ) :   0.8817 B( 58-O , 59-H ) :   0.9782 
B( 58-O , 60-H ) :   0.8578 B( 61-O , 62-H ) :   0.9515 B( 61-O , 63-H ) :   0.9371 
B( 64-O , 65-H ) :   0.9213 B( 64-O , 66-H ) :   0.9621 B( 67-O , 68-H ) :   0.9378 
B( 67-O , 69-H ) :   0.9493 B( 70-O , 71-H ) :   0.8926 B( 70-O , 72-H ) :   0.9774 
B( 73-O , 74-H ) :   0.9239 B( 73-O , 75-H ) :   0.8898 B( 76-O , 77-H ) :   0.8833 
B( 76-O , 78-H ) :   0.9458 B( 79-O , 80-H ) :   0.9074 B( 79-O , 81-H ) :   0.8726 
B( 82-O , 83-H ) :   0.9124 B( 82-O , 84-H ) :   0.9095 B( 85-O , 86-H ) :   0.9260 
B( 85-O , 87-H ) :   0.9046 B( 88-O , 89-H ) :   0.9116 B( 88-O , 90-H ) :   0.8780 
B( 91-O , 92-H ) :   0.9435 B( 91-O , 93-H ) :   0.9490 B( 94-O , 95-H ) :   0.8471 
B( 94-O , 96-H ) :   0.8653 B( 97-O , 98-H ) :   0.9293 B( 97-O , 99-H ) :   0.9409 
B(100-O ,101-H ) :   0.8488 B(100-O ,102-H ) :   0.8153 

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

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

Total SCF time: 0 days 0 hours 10 min 21 sec 

Total time                  ....     621.256 sec
Sum of individual times     ....     603.879 sec  ( 97.2%)

Fock matrix formation       ....     537.044 sec  ( 86.4%)
  Split-RI-J                ....      44.418 sec  (  8.3% of F)
  Chain of spheres X        ....     452.850 sec  ( 84.3% of F)
  XC integration            ....      31.174 sec  (  5.8% of F)
    Basis function eval.    ....       6.070 sec  ( 19.5% of XC)
    Density eval.           ....      12.830 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.313 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.839 sec  ( 25.1% of XC)
Diagonalization             ....      10.496 sec  (  1.7%)
Density matrix formation    ....       2.053 sec  (  0.3%)
Population analysis         ....       3.307 sec  (  0.5%)
Initial guess               ....       5.303 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.472 sec  (  1.8%)
SOSCF solution              ....      12.778 sec  (  2.1%)
Grid generation             ....      21.427 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1024.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2687.198877894986
-------------------------   --------------------



           ************************************************************
           *        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                  ...  604
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 23.8 sec)
RI-J gradient            (SHARK) ... done (  9.8 sec)
COSX-gradient                    ... done (112.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.017198290   -0.044372511   -0.049474150
   2   H   :   -0.039657873    0.021316514   -0.015000449
   3   H   :   -0.002872532   -0.001546049   -0.000202208
   4   C   :   -0.002576941    0.026253690    0.016554637
   5   H   :   -0.008075938   -0.018362644   -0.002668965
   6   H   :   -0.002797806    0.000180793   -0.002353676
   7   C   :    0.007173146    0.012419432    0.021578230
   8   H   :   -0.009735851   -0.007404791   -0.000496394
   9   H   :    0.005972111    0.000019160   -0.011736829
  10   C   :    0.027140942    0.003712102   -0.043550700
  11   H   :   -0.019727141   -0.016657635    0.013861827
  12   H   :    0.010731437    0.002745394    0.001102817
  13   O   :    0.009184547   -0.009119300   -0.010412147
  14   H   :   -0.024286723    0.011371435    0.032349083
  15   O   :    0.038235185    0.013952728    0.023262449
  16   H   :   -0.008010765    0.005152448    0.024214198
  17   O   :    0.031851918   -0.029948798    0.007739239
  18   H   :   -0.022066378    0.035469628   -0.019880218
  19   H   :   -0.011842058   -0.008661407    0.014770325
  20   O   :   -0.032997555   -0.004308112   -0.006683676
  21   H   :    0.009878406    0.009653326    0.006061833
  22   H   :    0.022619173   -0.017715303    0.010673394
  23   O   :   -0.003463639   -0.005970685   -0.004902604
  24   H   :   -0.005242082    0.001411660    0.003752813
  25   H   :    0.004735120    0.005728188   -0.000019891
  26   O   :   -0.003421320   -0.002402946    0.001789978
  27   H   :   -0.000461691   -0.001538190   -0.001802220
  28   H   :    0.009182147    0.006768289   -0.005136386
  29   O   :   -0.006697958    0.020067344    0.019010976
  30   H   :    0.007368458   -0.006978509   -0.003236575
  31   H   :   -0.000348265   -0.003035730   -0.021985066
  32   O   :    0.005556496    0.002591292   -0.001395685
  33   H   :   -0.002773502    0.002813952   -0.000621166
  34   H   :   -0.003253275   -0.003790427   -0.002058912
  35   O   :    0.005240244    0.000082055   -0.002570614
  36   H   :   -0.000203818   -0.011874915   -0.005165557
  37   H   :   -0.012284007    0.012112216    0.015580879
  38   O   :    0.021721073   -0.003744286   -0.000772604
  39   H   :   -0.006356020    0.009084573   -0.003688918
  40   H   :   -0.005504872   -0.008327085   -0.001365371
  41   O   :    0.002393887   -0.039194695   -0.037936556
  42   H   :   -0.001601775    0.054430239    0.046362662
  43   H   :    0.000630404   -0.012083313   -0.011895705
  44   O   :   -0.014020480    0.009076643    0.026402491
  45   H   :    0.008911247    0.007892988   -0.008576551
  46   H   :    0.003809873   -0.015924721   -0.004585124
  47   O   :   -0.007559307   -0.014921869    0.059616336
  48   H   :   -0.002970275    0.010419003    0.001605461
  49   H   :    0.005084029   -0.006770671   -0.060412465
  50   O   :   -0.029117583    0.008011203    0.053407997
  51   H   :    0.033876905    0.002410474   -0.049474385
  52   H   :    0.002806132    0.009881118   -0.002450085
  53   O   :   -0.026285447   -0.036993374    0.010929711
  54   H   :    0.027922995    0.031278055    0.009189341
  55   H   :   -0.004529712    0.022722833   -0.013150660
  56   O   :    0.009063798    0.005851491   -0.008811722
  57   H   :   -0.006238335   -0.017025329   -0.002314810
  58   H   :   -0.013232890   -0.000810769    0.011208747
  59   O   :   -0.031334408   -0.053760295    0.012197223
  60   H   :    0.029780737    0.036812620    0.008626722
  61   H   :    0.008811397    0.009744107   -0.022325892
  62   O   :    0.028563632   -0.007751809   -0.000129509
  63   H   :   -0.012637984   -0.012319226    0.000158505
  64   H   :   -0.025542663    0.020290815   -0.008871846
  65   O   :   -0.001589180   -0.010532931   -0.023640634
  66   H   :   -0.000498400   -0.004154230    0.018722922
  67   H   :    0.009705541    0.019232550    0.018187559
  68   O   :   -0.002926038    0.007440393    0.052864614
  69   H   :   -0.011312548   -0.000858580   -0.006774620
  70   H   :   -0.000484575   -0.012981502   -0.051580926
  71   O   :    0.054546111   -0.012991099   -0.034633107
  72   H   :   -0.005530816    0.009819269    0.011626038
  73   H   :   -0.035495799    0.002201953    0.010911561
  74   O   :   -0.048070055    0.002786194   -0.003870915
  75   H   :    0.029575817   -0.003009985    0.007438746
  76   H   :    0.009830204   -0.002641940   -0.003192847
  77   O   :    0.049073364    0.031060444   -0.002722807
  78   H   :   -0.021341011   -0.030996357    0.004081863
  79   H   :   -0.025122166    0.001779137   -0.012358489
  80   O   :    0.023927079    0.051360397   -0.010245758
  81   H   :   -0.007148687   -0.018568538   -0.013802784
  82   H   :   -0.018124825   -0.014098674    0.018793374
  83   O   :    0.009289981   -0.031018323   -0.003958643
  84   H   :    0.002650315   -0.007460648   -0.013925360
  85   H   :    0.003437250    0.043466225    0.009019385
  86   O   :   -0.009419248   -0.020281960   -0.027437149
  87   H   :   -0.011001081    0.004214522    0.021663179
  88   H   :    0.016107350    0.014673146    0.007518210
  89   O   :    0.035984142   -0.007246202   -0.010470697
  90   H   :   -0.007692665   -0.000473145   -0.014833653
  91   H   :   -0.029063653    0.021993793    0.024445259
  92   O   :   -0.012037551    0.018041501    0.011619465
  93   H   :    0.014956127   -0.007817288   -0.002088314
  94   H   :   -0.006909809   -0.013611774   -0.011831659
  95   O   :    0.008553587   -0.021002330    0.009574084
  96   H   :    0.013418550    0.012525240    0.000187451
  97   H   :   -0.023245690    0.005711597   -0.004456509
  98   O   :   -0.008830080   -0.025460725    0.013776240
  99   H   :    0.000793951    0.001345935    0.000937946
 100   H   :    0.011812557    0.008636766   -0.004432452
 101   O   :   -0.011632013   -0.003186457   -0.005291137
 102   H   :    0.019211435    0.019835732    0.010916631
 103   H   :   -0.002837172   -0.004035823   -0.007553514
 104   Q   :    0.063973062    0.020900734   -0.231901783
 105   Q   :    0.029676443    0.185234744    0.190856096
 106   Q   :   -0.106017385   -0.213163357    0.036749602
 107   Q   :    0.159677145    0.059050806   -0.197860788
 108   Q   :   -0.068163267    0.182426229    0.191183936
 109   Q   :   -0.101473912   -0.240271585    0.011814600
 110   Q   :   -0.031367074   -0.233063832   -0.101034433
 111   Q   :   -0.196651842    0.203358849    0.013790870
 112   Q   :    0.230315529    0.040414883    0.092406739
 113   Q   :   -0.041893544   -0.240553613   -0.045360981
 114   Q   :    0.118283667    0.133835823    0.255478634
 115   Q   :   -0.075312397    0.115579829   -0.206064225
 116   Q   :   -0.125445536   -0.113632769   -0.234570375
 117   Q   :    0.080299621    0.228878880    0.019590476
 118   Q   :    0.058212387   -0.127737414    0.218754467
 119   Q   :    0.011989266    0.294810349   -0.027155416
 120   Q   :    0.181596559   -0.125086661    0.178575100
 121   Q   :   -0.194123530   -0.178255055   -0.149635158
 122   Q   :   -0.117802645   -0.237608780   -0.160991946
 123   Q   :   -0.046459357    0.277583761   -0.086925776
 124   Q   :    0.164987358   -0.041525876    0.251203608
 125   Q   :    0.233787123   -0.008265221    0.137799805
 126   Q   :   -0.162906823    0.198436338   -0.087368275
 127   Q   :   -0.063287621   -0.177962229   -0.055503656
 128   Q   :    0.194450316   -0.133440639   -0.086964915
 129   Q   :   -0.195936728    0.115220825   -0.156047127
 130   Q   :   -0.002564543    0.022299223    0.242670934
 131   Q   :    0.035199167    0.099618991   -0.241137672
 132   Q   :   -0.180827710    0.072768298    0.155900465
 133   Q   :    0.154578137   -0.182317977    0.089979481
 134   Q   :   -0.078140678   -0.263531663   -0.077388217
 135   Q   :    0.066284500    0.089238155    0.255560660
 136   Q   :    0.011246986    0.167015522   -0.177192623
 137   Q   :    0.056935923    0.231313696   -0.097094007
 138   Q   :   -0.215468643   -0.160782231   -0.082124555
 139   Q   :    0.159746814   -0.079106720    0.182888617
 140   Q   :    0.114806461   -0.122605894    0.226985491
 141   Q   :    0.113720719    0.262677172   -0.100480182
 142   Q   :   -0.219937882   -0.138380921   -0.128140562
 143   Q   :    0.269223136    0.055592026    0.099762971
 144   Q   :   -0.110384270    0.110222241   -0.233392206
 145   Q   :   -0.160308754   -0.164181070    0.124191341
 146   Q   :   -0.122407262   -0.109908138   -0.228153389
 147   Q   :    0.036671177    0.303232481    0.043425014
 148   Q   :    0.084354674   -0.193367823    0.187728103
 149   Q   :   -0.120817042    0.027268854    0.209618402
 150   Q   :    0.055334126    0.174077946   -0.201133268
 151   Q   :    0.068248918   -0.195778239   -0.006327663
 152   Q   :   -0.172837246   -0.200155060   -0.014779959
 153   Q   :    0.141542322    0.063355584    0.248937040
 154   Q   :    0.045099465    0.129911398   -0.235784414
 155   Q   :   -0.005353502    0.249096712   -0.146802335
 156   Q   :   -0.252218847   -0.107440185    0.056256439
 157   Q   :    0.260550998   -0.132620666    0.102971416
 158   Q   :   -0.252004651   -0.087164267    0.004666050
 159   Q   :    0.194286043   -0.091987723    0.153318203
 160   Q   :    0.053244168    0.169104453   -0.168045131
 161   Q   :   -0.087534473   -0.222109065   -0.197226466
 162   Q   :    0.206980571    0.164394511   -0.048446721
 163   Q   :   -0.115106743    0.045235691    0.240106022
 164   Q   :    0.328192272   -0.003363378   -0.070631644
 165   Q   :   -0.155127624    0.166585197   -0.118495819
 166   Q   :   -0.162414099   -0.165226383    0.188089079
 167   Q   :   -0.077291918    0.128267922    0.233837979
 168   Q   :    0.255342393   -0.126792202   -0.044706230
 169   Q   :   -0.172933843    0.003927564   -0.186475773
 170   Q   :    0.185978229    0.180614016   -0.079634376
 171   Q   :   -0.142904850   -0.180590200   -0.193022956
 172   Q   :   -0.039164854    0.002333146    0.260771282
 173   Q   :    0.161322720   -0.190655594    0.102047363
 174   Q   :   -0.215282826    0.100381734    0.103018655
 175   Q   :    0.052403982    0.083585207   -0.207397928
 176   Q   :   -0.259610906   -0.058587083    0.100253856
 177   Q   :    0.248360629   -0.140006888    0.119210193
 178   Q   :    0.021438311    0.194548295   -0.214412550
 179   Q   :    0.027383723    0.273149146   -0.026917644
 180   Q   :    0.073852959   -0.172077794   -0.247323930
 181   Q   :   -0.104021556   -0.117159162    0.267446901
 182   Q   :    0.030510565    0.277730928    0.012219806
 183   Q   :    0.133015831   -0.152612487   -0.189999951
 184   Q   :   -0.176496901   -0.127390540    0.176054237
 185   Q   :    0.174286035    0.160125568    0.065062420
 186   Q   :   -0.209816900    0.020671727   -0.127952150
 187   Q   :    0.033948023   -0.182456909    0.064235972
 188   Q   :   -0.169300832    0.116967770    0.180919757
 189   Q   :    0.191668390    0.112459616   -0.114317257
 190   Q   :   -0.025977374   -0.219079871   -0.069482584
 191   Q   :   -0.029098005   -0.117777852   -0.266498705
 192   Q   :    0.275201086    0.000197610    0.133864064
 193   Q   :   -0.240724599    0.113159518    0.131491728
 194   Q   :    0.012486749    0.280453208   -0.062570351
 195   Q   :    0.189155660   -0.113518748    0.159955530
 196   Q   :   -0.214054339   -0.163956142   -0.095674388
 197   Q   :    0.185702769   -0.154991422   -0.094501212
 198   Q   :   -0.293124612    0.026548076   -0.070298206
 199   Q   :    0.107105043    0.134012567    0.156844209
 200   Q   :   -0.278678305   -0.125480752    0.032170126
 201   Q   :    0.001029766    0.292894410    0.047111932
 202   Q   :    0.287995043   -0.169268309   -0.089302329
 203   Q   :   -0.220330083    0.002007158   -0.177604592
 204   Q   :   -0.047316370   -0.082179375    0.268364885
 205   Q   :    0.266277857    0.088874878   -0.086013631
 206   Q   :   -0.003750080    0.161360616   -0.183048605
 207   Q   :   -0.009429079    0.032660986    0.263111697
 208   Q   :    0.009509064   -0.191815725   -0.070304554
 209   Q   :   -0.176991201   -0.181749169    0.065049846
 210   Q   :    0.183125963    0.012665650   -0.167449615
 211   Q   :   -0.020862315    0.157169634    0.090730828
 212   Q   :    0.198988800   -0.203167139    0.053324997
 213   Q   :   -0.135479133    0.032176358   -0.275151595
 214   Q   :   -0.062057063    0.176901429    0.217242483
 215   Q   :    0.250108111   -0.141489363    0.084682571
 216   Q   :   -0.123886063    0.178942833    0.168713745
 217   Q   :   -0.117641724   -0.043694394   -0.248564558
 218   Q   :   -0.194413954   -0.212355834   -0.054877447
 219   Q   :    0.011938357    0.286643507   -0.104461330
 220   Q   :    0.181204663   -0.078572446    0.153612451
 221   Q   :    0.095393814    0.263173831   -0.073702291
 222   Q   :    0.150361738   -0.225277431    0.013593391
 223   Q   :   -0.242591282   -0.034073821    0.049157877
 224   Q   :   -0.102161808    0.064355208   -0.288238221
 225   Q   :    0.295328873    0.059184445    0.092084243
 226   Q   :   -0.201595935   -0.120702585    0.199944742
 227   Q   :   -0.147107632    0.191943377   -0.028057020
 228   Q   :    0.246935815   -0.039052610    0.115383775
 229   Q   :   -0.087449473   -0.155652352   -0.088984278
 230   Q   :   -0.270536700   -0.004903057    0.063369983
 231   Q   :    0.176920715   -0.262387481    0.026647622
 232   Q   :    0.102397621    0.270283520   -0.087515902
 233   Q   :    0.055607305   -0.102511639    0.227597198
 234   Q   :   -0.183725756    0.013912611   -0.129900816
 235   Q   :    0.139530791    0.091816747   -0.099312680
 236   Q   :   -0.197656089    0.137976381   -0.160548778
 237   Q   :    0.044084726   -0.241388719   -0.000918349
 238   Q   :    0.152088349    0.102503676    0.162057056
 239   Q   :   -0.025555725    0.224314718    0.154338876
 240   Q   :   -0.034345940   -0.266452122    0.044321353
 241   Q   :    0.060047033    0.033225315   -0.186741384
 242   Q   :   -0.107057978   -0.001531931   -0.235331225
 243   Q   :    0.256010842   -0.144647945    0.072463004
 244   Q   :   -0.158161661    0.139637235    0.173436534
 245   Q   :   -0.219849238   -0.249559180    0.025476194
 246   Q   :    0.238393843   -0.021117582    0.150534793
 247   Q   :   -0.025189870    0.269309861   -0.178165428
 248   Q   :   -0.226167419    0.139861880   -0.152298513
 249   Q   :    0.214261811   -0.140549241   -0.156071121
 250   Q   :    0.012059111    0.009288099    0.306400453
 251   Q   :    0.063319133    0.225303549    0.129422446
 252   Q   :   -0.126744631   -0.207203045    0.106241827
 253   Q   :    0.067819819   -0.017225221   -0.222091317
 254   Q   :   -0.194480181    0.153164757    0.151572460
 255   Q   :    0.140961271    0.085839111   -0.227131231
 256   Q   :    0.057768071   -0.231476117    0.065186362
 257   Q   :    0.026218111    0.132657054    0.282445086
 258   Q   :   -0.114208079    0.098825365   -0.218964203
 259   Q   :    0.080372202   -0.230504466   -0.050690404
 260   Q   :   -0.192741743   -0.170318862    0.018914771
 261   Q   :    0.026650147    0.238378589   -0.051343170
 262   Q   :    0.142802316   -0.077922995    0.036225688
 263   Q   :    0.312173272   -0.059776208    0.022954455
 264   Q   :   -0.134693199    0.065956218   -0.249251957
 265   Q   :   -0.177215216   -0.016080321    0.226827832
 266   Q   :    0.052769401   -0.106925483   -0.251567126
 267   Q   :    0.172961985    0.098166061    0.166851452
 268   Q   :   -0.223924380    0.019033421    0.078191306
 269   Q   :   -0.217885949    0.012964922    0.187134173
 270   Q   :    0.005629281    0.025812016   -0.245284830
 271   Q   :    0.197397727   -0.047946274    0.064903468
 272   Q   :    0.125847199    0.263944325    0.011232369
 273   Q   :   -0.062946180   -0.155548072    0.216494458
 274   Q   :   -0.062932878   -0.097688117   -0.222628194
 275   Q   :    0.123496955    0.221343135    0.072449334
 276   Q   :   -0.100072842   -0.188732283    0.169838628
 277   Q   :   -0.032959203   -0.032039857   -0.238406098
 278   Q   :   -0.027583250    0.245791246    0.044925943
 279   Q   :    0.057614318   -0.208135250    0.159767964
 280   Q   :   -0.033106066   -0.050712903   -0.208600977
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 560   Q   :   -0.096074138   -0.229322490   -0.087286113
 561   Q   :    0.063281608    0.224871349   -0.158059703
 562   Q   :    0.024830744    0.013886884    0.235191228
 563   Q   :   -0.258806144    0.082754625   -0.061464616
 564   Q   :    0.180647380    0.122343234    0.226501802
 565   Q   :    0.085588226   -0.198739664   -0.163218159
 566   Q   :    0.016492021    0.151294469   -0.236285951
 567   Q   :   -0.034895291    0.096230563    0.229784931
 568   Q   :    0.013473306   -0.239059991    0.005019373
 569   Q   :    0.260080632   -0.085748807    0.142101363
 570   Q   :   -0.265166376   -0.154743239   -0.012901538
 571   Q   :    0.002636446    0.238826851   -0.136396715
 572   Q   :   -0.010337178    0.028739161    0.303404763
 573   Q   :   -0.132345042   -0.249901814   -0.164661352
 574   Q   :    0.141282400    0.217581504   -0.142152829
 575   Q   :   -0.037135905    0.176372707    0.183357630
 576   Q   :   -0.018948583    0.012863225   -0.234485470
 577   Q   :    0.064592291   -0.194119200    0.061917751
 578   Q   :    0.109012738   -0.210142804   -0.111804611
 579   Q   :   -0.139286358    0.190386997   -0.100977789
 580   Q   :    0.027923369    0.015146387    0.208598211
 581   Q   :   -0.259714342   -0.000374608   -0.097182198
 582   Q   :    0.100559249   -0.108127061    0.224238189
 583   Q   :    0.151237301    0.111433283   -0.124593225
 584   Q   :   -0.187844947    0.004475499    0.195639511
 585   Q   :    0.081608472   -0.204546003   -0.184399923
 586   Q   :    0.109045823    0.206413832   -0.006916753
 587   Q   :   -0.111187507   -0.044256236   -0.218576860
 588   Q   :    0.199386443   -0.135187438    0.107006266
 589   Q   :   -0.083832485    0.170917464    0.119219108
 590   Q   :    0.116541605   -0.228696449    0.153502239
 591   Q   :    0.178196575    0.176178302   -0.199116423
 592   Q   :   -0.299414205    0.057279479    0.042611641
 593   Q   :   -0.062309136    0.195106727    0.113069757
 594   Q   :   -0.037594445   -0.081471821   -0.258521424
 595   Q   :    0.091128800   -0.113807832    0.137836687
 596   Q   :    0.052679573    0.164842717    0.226578270
 597   Q   :   -0.214837856   -0.199726538   -0.020431588
 598   Q   :    0.161292578    0.040511511   -0.192418748
 599   Q   :   -0.110264637    0.234402006    0.055049748
 600   Q   :   -0.120419533   -0.225557873   -0.026257588
 601   Q   :    0.233358062   -0.007829534   -0.038099966
 602   Q   :    0.128059842    0.182783937   -0.190607711
 603   Q   :   -0.004968923   -0.281834127   -0.041571912
 604   Q   :   -0.128930534    0.092656474    0.236921760

Difference to translation invariance:
           :    0.0014854973    0.0003452006   -0.0001248031

Difference to rotation invariance:
           :   -0.0148991560    0.0300421097   -0.0246544128

Norm of the cartesian gradient     ...    6.1050410556
RMS gradient                       ...    0.1434199254
MAX gradient                       ...    0.3314883920

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

Total SCF gradient time            ...      182.892 sec

One electron gradient       ....      23.803 sec  ( 13.0%)
RI-J Coulomb gradient       ....       9.832 sec  (  5.4%)
COSX gradient               ....     112.936 sec  ( 61.7%)
XC gradient                 ....      15.169 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 749.3 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final069.orca.gbw
Electron density                                ... final069.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.171166, 18.487510 19.845564)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.69534       0.04116      -1.90887
Nuclear contribution   :      3.76789      15.32546       7.74373
                        -----------------------------------------
Total Dipole Moment    :      2.07255      15.36662       5.83486
                        -----------------------------------------
Magnitude (a.u.)       :     16.56726
Magnitude (Debye)      :     42.11062



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002388     0.001214     0.001144 
Rotational constants in MHz :    71.584850    36.408958    34.306652 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     5.009099     3.544870    15.388853 
x,y,z [Debye]:    12.732118     9.010345    39.115355 

 

Timings for individual modules:

Sum of individual times         ...      825.633 sec (=  13.761 min)
GTO integral calculation        ...       12.629 sec (=   0.210 min)   1.5 %
SCF iterations                  ...      625.715 sec (=  10.429 min)  75.8 %
SCF Gradient evaluation         ...      187.289 sec (=   3.121 min)  22.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 53 seconds 41 msec
