
                                 *****************
                                 * 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 = final076.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  9.23  11.61  11.99  #1
| 28>   H  9.96  11.7  12.79  #2
| 29>   H  8.29  11.23  12.37  #3
| 30>   C  9.88  10.72  10.96  #4
| 31>   H  9.25  9.89  10.89  #5
| 32>   H  9.99  11.24  9.99  #6
| 33>   C  11.24  10.06  11.12  #7
| 34>   H  11.24  9.45  12.04  #8
| 35>   H  12.01  10.76  11.36  #9
| 36>   C  11.75  9.21  10.01  #10
| 37>   H  11.49  9.62  8.98  #11
| 38>   H  11.35  8.21  10.13  #12
| 39>   O  13.12  9.1  10.14  #13
| 40>   H  13.48  8.42  9.5  #14
| 41>   O  8.94  12.91  11.47  #15
| 42>   H  8.6  13.56  12.12  #16
| 43>   O  15.46  9.79  11.16  #17
| 44>   H  15.95  8.92  10.96  #18
| 45>   H  14.6  9.69  10.78  #19
| 46>   O  13.22  12.79  14.13  #20
| 47>   H  12.69  13.57  13.99  #21
| 48>   H  13.15  12.28  13.29  #22
| 49>   O  16.04  9.85  7.93  #23
| 50>   H  15.66  10.05  8.8  #24
| 51>   H  16.36  8.96  7.98  #25
| 52>   O  8.84  15.19  13.39  #26
| 53>   H  8.85  16.13  13.29  #27
| 54>   H  8.31  15.01  14.21  #28
| 55>   O  13.19  12.75  11.41  #29
| 56>   H  12.66  13.61  11.45  #30
| 57>   H  14.15  13.01  11.3  #31
| 58>   O  15.16  12.19  6.07  #32
| 59>   H  15.24  11.78  6.92  #33
| 60>   H  16.02  12.24  5.69  #34
| 61>   O  11.55  14.86  14.26  #35
| 62>   H  11.88  15.47  14.9  #36
| 63>   H  10.62  15  14.13  #37
| 64>   O  15.4  9.15  5.11  #38
| 65>   H  15.53  9.35  6.07  #39
| 66>   H  15.42  8.17  5.12  #40
| 67>   O  9.55  18.01  13.14  #41
| 68>   H  9.66  18.24  12.19  #42
| 69>   H  9.47  18.82  13.68  #43
| 70>   O  12.08  15.2  11.46  #44
| 71>   H  12.86  15.76  11.24  #45
| 72>   H  12.21  15.11  12.43  #46
| 73>   O  17.06  7.73  10.51  #47
| 74>   H  18  8.03  10.35  #48
| 75>   H  17.12  6.85  10.77  #49
| 76>   O  6.88  13.06  14.53  #50
| 77>   H  6.22  13.58  15.07  #51
| 78>   H  6.79  12.15  14.88  #52
| 79>   O  12.2  12.79  8.87  #53
| 80>   H  12.48  12.75  9.79  #54
| 81>   H  11.54  13.49  8.81  #55
| 82>   O  18.02  11.93  8.5  #56
| 83>   H  18.33  12.04  9.45  #57
| 84>   H  17.54  11.14  8.36  #58
| 85>   O  10.15  8.41  7.13  #59
| 86>   H  9.77  7.97  6.34  #60
| 87>   H  9.39  8.54  7.78  #61
| 88>   O  11.8  6.37  7.61  #62
| 89>   H  11.34  7.17  7.33  #63
| 90>   H  12.75  6.51  7.62  #64
| 91>   O  15.29  13.9  15.49  #65
| 92>   H  16.12  13.98  14.95  #66
| 93>   H  14.86  13.1  15.16  #67
| 94>   O  12.22  10.23  15.11  #68
| 95>   H  11.92  11.17  14.97  #69
| 96>   H  12.95  10.1  14.43  #70
| 97>   O  10.68  7.88  14.33  #71
| 98>   H  10.87  8.73  14.74  #72
| 99>   H  10.41  7.34  15.07  #73
|100>   O  7.07  8.8  11.57  #74
|101>   H  6.32  8.18  11.59  #75
|102>   H  7.75  8.33  12.08  #76
|103>   O  9.94  14.63  9.81  #77
|104>   H  9.56  14  10.45  #78
|105>   H  10.8  14.96  10.22  #79
|106>   O  6.99  16.25  10.98  #80
|107>   H  7.48  16.36  10.16  #81
|108>   H  7.17  15.34  11.29  #82
|109>   O  6.1  14.04  12.13  #83
|110>   H  6.46  13.72  12.97  #84
|111>   H  6.2  13.27  11.54  #85
|112>   O  5.95  11.37  10.88  #86
|113>   H  6.36  10.69  11.42  #87
|114>   H  5.97  11.02  9.99  #88
|115>   O  18.26  7.46  7.34  #89
|116>   H  18.91  7.78  7.98  #90
|117>   H  18.52  7.94  6.54  #91
|118>   O  13.64  6.72  12.4  #92
|119>   H  13.34  7.63  12.68  #93
|120>   H  14.38  7.01  11.89  #94
|121>   O  11.12  10.48  5.57  #95
|122>   H  10.87  9.93  6.31  #96
|123>   H  11.38  11.3  5.94  #97
|124>   O  15.61  14  11.12  #98
|125>   H  16.2  14.74  11.4  #99
|126>   H  15.72  14.05  10.12  #100
|127>   O  14.43  9.43  13.56  #101
|128>   H  14.99  8.85  14.13  #102
|129>   H  14.97  9.48  12.74  #103
|130>   O  17.4  11.95  11.96  #104
|131>   H  16.81  11.17  11.86  #105
|132>   H  16.85  12.64  11.63  #106
|133>   O  14.45  6.76  8.01  #107
|134>   H  14.84  6.65  7.09  #108
|135>   H  15.09  6.46  8.67  #109
|136>   O  8.01  7.93  8.89  #110
|137>   H  7.61  8.45  9.61  #111
|138>   H  7.26  7.52  8.51  #112
|139>   Q  0.6645  8.12$  7.03$  19.29$
|140>   Q  0.6645  6.97$  6.2$  18.64$
|141>   Q  -1.3290  7.51$  6.83$  18.69$
|142>   Q  0.6645  14.61$  5.89$  4.99$
|143>   Q  0.6645  16.08$  5.67$  5.09$
|144>   Q  -1.3290  15.4$  6.07$  5.24$
|145>   Q  0.6645  7.74$  9.92$  6.18$
|146>   Q  0.6645  8.64$  11.03$  6$
|147>   Q  -1.3290  8.13$  10.61$  6.44$
|148>   Q  0.6645  11.6$  17.61$  13.68$
|149>   Q  0.6645  13.14$  17.54$  13.78$
|150>   Q  -1.3290  12.41$  17.91$  13.61$
|151>   Q  0.6645  14.31$  6.71$  -0.2$
|152>   Q  0.6645  14.11$  7.79$  0.78$
|153>   Q  -1.3290  14.55$  7.34$  0.27$
|154>   Q  0.6645  6.7$  2.27$  8.56$
|155>   Q  0.6645  5.45$  3.05$  9.08$
|156>   Q  -1.3290  6.17$  2.91$  8.64$
|157>   Q  0.6645  13.97$  17.98$  9.82$
|158>   Q  0.6645  13.64$  18.24$  11.33$
|159>   Q  -1.3290  14.02$  17.85$  10.67$
|160>   Q  0.6645  6.84$  21.94$  16.46$
|161>   Q  0.6645  5.75$  20.74$  16.38$
|162>   Q  -1.3290  6.19$  21.43$  16.69$
|163>   Q  0.6645  9.24$  19.57$  15.61$
|164>   Q  0.6645  8.82$  20.98$  15.13$
|165>   Q  -1.3290  9.12$  20.19$  15.05$
|166>   Q  0.6645  19.38$  16.73$  10.89$
|167>   Q  0.6645  18.99$  15.72$  11.97$
|168>   Q  -1.3290  18.87$  16.14$  11.26$
|169>   Q  0.6645  1.25$  6.69$  7.1$
|170>   Q  0.6645  -0.22$  6.64$  7.6$
|171>   Q  -1.3290  0.42$  6.95$  7.14$
|172>   Q  0.6645  21.63$  6.41$  10.32$
|173>   Q  0.6645  20.78$  7.54$  9.83$
|174>   Q  -1.3290  21.02$  6.76$  9.87$
|175>   Q  0.6645  15.03$  15.89$  6.03$
|176>   Q  0.6645  15.81$  16$  7.38$
|177>   Q  -1.3290  15.45$  16.27$  6.65$
|178>   Q  0.6645  8.45$  6.34$  9.85$
|179>   Q  0.6645  9.37$  5.54$  10.89$
|180>   Q  -1.3290  8.7$  5.67$  10.34$
|181>   Q  0.6645  3.76$  5.33$  14.03$
|182>   Q  0.6645  3.29$  6.78$  13.88$
|183>   Q  -1.3290  3.23$  5.99$  14.09$
|184>   Q  0.6645  18.38$  14.26$  6.31$
|185>   Q  0.6645  19.01$  15.62$  6.5$
|186>   Q  -1.3290  18.8$  14.86$  6.75$
|187>   Q  0.6645  16.88$  8.49$  2.04$
|188>   Q  0.6645  16$  9.24$  3.07$
|189>   Q  -1.3290  16.52$  9.15$  2.42$
|190>   Q  0.6645  16.99$  14.77$  18.65$
|191>   Q  0.6645  16.17$  14.15$  17.51$
|192>   Q  -1.3290  16.85$  14.3$  17.97$
|193>   Q  0.6645  6.41$  4.73$  5.59$
|194>   Q  0.6645  6.27$  3.37$  4.88$
|195>   Q  -1.3290  6.17$  4.19$  4.97$
|196>   Q  0.6645  8.61$  1.08$  10.05$
|197>   Q  0.6645  7.4$  0.22$  9.86$
|198>   Q  -1.3290  7.98$  0.78$  9.62$
|199>   Q  0.6645  7.54$  4.24$  11.45$
|200>   Q  0.6645  6.23$  3.36$  11.69$
|201>   Q  -1.3290  6.89$  3.87$  11.9$
|202>   Q  0.6645  19.49$  10.05$  13.16$
|203>   Q  0.6645  19.23$  8.68$  13.94$
|204>   Q  -1.3290  19.47$  9.54$  13.84$
|205>   Q  0.6645  11.36$  14.11$  5.7$
|206>   Q  0.6645  9.96$  14.5$  5.64$
|207>   Q  -1.3290  10.77$  14.66$  5.62$
|208>   Q  0.6645  9.82$  14.24$  17.92$
|209>   Q  0.6645  9$  14.97$  16.87$
|210>   Q  -1.3290  9.57$  14.43$  17.15$
|211>   Q  0.6645  7.78$  16.59$  17.48$
|212>   Q  0.6645  6.85$  16.23$  16.37$
|213>   Q  -1.3290  7.59$  16.39$  16.7$
|214>   Q  0.6645  16.44$  7.48$  15.98$
|215>   Q  0.6645  16.59$  8.92$  15.46$
|216>   Q  -1.3290  16.18$  8.27$  15.71$
|217>   Q  0.6645  10.62$  17.03$  10.01$
|218>   Q  0.6645  11.24$  18.2$  10.62$
|219>   Q  -1.3290  10.59$  17.78$  10.35$
|220>   Q  0.6645  16.67$  7.28$  17.95$
|221>   Q  0.6645  16.37$  5.72$  17.82$
|222>   Q  -1.3290  16.75$  6.44$  17.62$
|223>   Q  0.6645  12.95$  8.4$  19.11$
|224>   Q  0.6645  12.53$  8.7$  20.5$
|225>   Q  -1.3290  12.6$  8.21$  19.84$
|226>   Q  0.6645  11.77$  4.12$  3.49$
|227>   Q  0.6645  11.61$  2.7$  2.94$
|228>   Q  -1.3290  12.05$  3.4$  3.16$
|229>   Q  0.6645  13.33$  10.9$  20.39$
|230>   Q  0.6645  13.64$  10.52$  21.84$
|231>   Q  -1.3290  13.77$  10.5$  21.02$
|232>   Q  0.6645  17.66$  6.77$  12.88$
|233>   Q  0.6645  18.79$  6.55$  13.83$
|234>   Q  -1.3290  18.27$  7.01$  13.43$
|235>   Q  0.6645  6.54$  10.43$  7.97$
|236>   Q  0.6645  5.39$  11.28$  7.43$
|237>   Q  -1.3290  5.76$  10.76$  7.98$
|238>   Q  0.6645  17.55$  0.87$  11.55$
|239>   Q  0.6645  17.72$  0.44$  12.99$
|240>   Q  -1.3290  17.98$  0.71$  12.26$
|241>   Q  0.6645  6.57$  18.3$  19.03$
|242>   Q  0.6645  5.78$  18.8$  17.64$
|243>   Q  -1.3290  6.16$  18.85$  18.45$
|244>   Q  0.6645  15.98$  9.32$  19$
|245>   Q  0.6645  15.38$  8.41$  20.01$
|246>   Q  -1.3290  15.85$  8.59$  19.33$
|247>   Q  0.6645  17.59$  15.67$  9.5$
|248>   Q  0.6645  17.49$  14.87$  8.21$
|249>   Q  -1.3290  17.19$  15.24$  8.89$
|250>   Q  0.6645  2.84$  15.17$  13.83$
|251>   Q  0.6645  2.16$  16.3$  14.7$
|252>   Q  -1.3290  2.71$  15.68$  14.5$
|253>   Q  0.6645  10.57$  0.1$  11.69$
|254>   Q  0.6645  10.66$  1.51$  11.36$
|255>   Q  -1.3290  10.23$  0.81$  11.42$
|256>   Q  0.6645  11.15$  11.26$  20.52$
|257>   Q  0.6645  11.19$  10.8$  19.11$
|258>   Q  -1.3290  11.42$  11.31$  19.74$
|259>   Q  0.6645  0.56$  10.08$  8.33$
|260>   Q  0.6645  0.3$  8.74$  7.5$
|261>   Q  -1.3290  0.14$  9.55$  7.78$
|262>   Q  0.6645  12.27$  16.94$  7.78$
|263>   Q  0.6645  11.9$  15.58$  7.2$
|264>   Q  -1.3290  11.83$  16.18$  7.76$
|265>   Q  0.6645  7.93$  13.24$  6.86$
|266>   Q  0.6645  7.46$  13.74$  5.4$
|267>   Q  -1.3290  8.02$  13.53$  6.01$
|268>   Q  0.6645  13.67$  19.02$  7.72$
|269>   Q  0.6645  14.37$  17.68$  7.38$
|270>   Q  -1.3290  13.8$  18.18$  7.76$
|271>   Q  0.6645  16.38$  4.96$  12.47$
|272>   Q  0.6645  17.45$  4.66$  11.37$
|273>   Q  -1.3290  16.77$  5.03$  11.73$
|274>   Q  0.6645  11.24$  22.29$  8.58$
|275>   Q  0.6645  9.87$  21.57$  8.84$
|276>   Q  -1.3290  10.67$  21.64$  8.55$
|277>   Q  0.6645  6.71$  16.12$  4.97$
|278>   Q  0.6645  7.26$  15.89$  3.62$
|279>   Q  -1.3290  7.34$  15.97$  4.46$
|280>   Q  0.6645  5.31$  14.34$  2.94$
|281>   Q  0.6645  3.85$  14.53$  3.58$
|282>   Q  -1.3290  4.59$  14.14$  3.42$
|283>   Q  0.6645  16.1$  4.57$  14.53$
|284>   Q  0.6645  14.79$  5.42$  14.35$
|285>   Q  -1.3290  15.39$  4.86$  14.16$
|286>   Q  0.6645  0.21$  16.19$  11.02$
|287>   Q  0.6645  -0.41$  14.92$  10.95$
|288>   Q  -1.3290  0.13$  15.39$  11.25$
|289>   Q  0.6645  4.09$  21.56$  11.78$
|290>   Q  0.6645  5.16$  21.19$  12.83$
|291>   Q  -1.3290  4.43$  21.47$  12.56$
|292>   Q  0.6645  5.03$  12.94$  5.16$
|293>   Q  0.6645  4.89$  13.25$  6.65$
|294>   Q  -1.3290  4.84$  12.75$  5.99$
|295>   Q  0.6645  12.17$  10.25$  4.14$
|296>   Q  0.6645  13.65$  9.88$  4.11$
|297>   Q  -1.3290  12.88$  9.94$  3.78$
|298>   Q  0.6645  10.9$  3.07$  16.98$
|299>   Q  0.6645  9.47$  3.07$  17.55$
|300>   Q  -1.3290  10.07$  2.98$  16.95$
|301>   Q  0.6645  4.74$  17.14$  6.19$
|302>   Q  0.6645  5.19$  16.21$  7.31$
|303>   Q  -1.3290  5.32$  16.77$  6.73$
|304>   Q  0.6645  12.76$  13.98$  2.11$
|305>   Q  0.6645  11.9$  13.49$  3.28$
|306>   Q  -1.3290  12.61$  13.65$  2.87$
|307>   Q  0.6645  19.27$  3.64$  11.02$
|308>   Q  0.6645  18.67$  2.62$  12.15$
|309>   Q  -1.3290  18.97$  3.38$  11.82$
|310>   Q  0.6645  -0.23$  9.74$  16.2$
|311>   Q  0.6645  -0.61$  9.54$  14.78$
|312>   Q  -1.3290  -0.06$  9.58$  15.4$
|313>   Q  0.6645  14.26$  17.27$  18.18$
|314>   Q  0.6645  14.66$  17.83$  16.79$
|315>   Q  -1.3290  14.15$  17.7$  17.45$
|316>   Q  0.6645  5.42$  18.64$  7.7$
|317>   Q  0.6645  5.71$  19.81$  8.71$
|318>   Q  -1.3290  5.28$  19.38$  8.12$
|319>   Q  0.6645  3.1$  12.52$  11.14$
|320>   Q  0.6645  4.15$  11.49$  10.67$
|321>   Q  -1.3290  3.4$  11.78$  10.88$
|322>   Q  0.6645  10.64$  8.77$  17.14$
|323>   Q  0.6645  10.4$  10.25$  16.95$
|324>   Q  -1.3290  10.66$  9.57$  17.38$
|325>   Q  0.6645  15.94$  3.31$  18.39$
|326>   Q  0.6645  14.56$  3.93$  17.83$
|327>   Q  -1.3290  15.34$  3.93$  18.21$
|328>   Q  0.6645  3.42$  14.49$  11.64$
|329>   Q  0.6645  1.86$  14.33$  11.63$
|330>   Q  -1.3290  2.68$  14.14$  11.84$
|331>   Q  0.6645  7.11$  4.32$  7.57$
|332>   Q  0.6645  8.32$  5.13$  7.21$
|333>   Q  -1.3290  7.53$  4.96$  7.23$
|334>   Q  0.6645  10.27$  6.48$  17.44$
|335>   Q  0.6645  9.01$  7.35$  17.11$
|336>   Q  -1.3290  9.8$  7.08$  17.01$
|337>   Q  0.6645  19.34$  11.99$  6.89$
|338>   Q  0.6645  19.26$  10.87$  5.68$
|339>   Q  -1.3290  19.51$  11.62$  6.11$
|340>   Q  0.6645  13.18$  19.63$  14.89$
|341>   Q  0.6645  13.51$  19.43$  16.3$
|342>   Q  -1.3290  13.49$  19.87$  15.61$
|343>   Q  0.6645  11.87$  3.85$  14.32$
|344>   Q  0.6645  10.35$  3.77$  14.75$
|345>   Q  -1.3290  11.04$  4.11$  14.38$
|346>   Q  0.6645  11.9$  7.5$  1.81$
|347>   Q  0.6645  12.68$  8.23$  2.81$
|348>   Q  -1.3290  12.51$  7.59$  2.32$
|349>   Q  0.6645  6.34$  3.2$  16.59$
|350>   Q  0.6645  7.42$  3.78$  17.51$
|351>   Q  -1.3290  6.89$  3.79$  16.84$
|352>   Q  0.6645  8.25$  2.56$  6.01$
|353>   Q  0.6645  9.74$  2.88$  6.4$
|354>   Q  -1.3290  9.07$  2.76$  5.88$
|355>   Q  0.6645  6.13$  9.13$  4.2$
|356>   Q  0.6645  5.71$  8.35$  5.57$
|357>   Q  -1.3290  6.22$  8.6$  4.89$
|358>   Q  0.6645  13.66$  2.14$  14.62$
|359>   Q  0.6645  14.16$  3.45$  14.1$
|360>   Q  -1.3290  13.59$  2.81$  14.17$
|361>   Q  0.6645  2.23$  18.47$  9.22$
|362>   Q  0.6645  3.58$  19.2$  9.12$
|363>   Q  -1.3290  2.86$  18.98$  9.5$
|364>   Q  0.6645  16.18$  1.77$  9.83$
|365>   Q  0.6645  16.56$  0.35$  9.38$
|366>   Q  -1.3290  16.46$  0.99$  9.94$
|367>   Q  0.6645  9.51$  7.04$  13.14$
|368>   Q  0.6645  8.18$  6.64$  13.77$
|369>   Q  -1.3290  8.69$  6.9$  13.16$
|370>   Q  0.6645  1.65$  10.66$  15.66$
|371>   Q  0.6645  2.97$  11.57$  15.36$
|372>   Q  -1.3290  2.3$  11.23$  15.85$
|373>   Q  0.6645  14.08$  3.88$  1.93$
|374>   Q  0.6645  15.36$  4.74$  1.7$
|375>   Q  -1.3290  14.91$  4.06$  1.95$
|376>   Q  0.6645  11.92$  5.61$  11.75$
|377>   Q  0.6645  10.87$  4.86$  12.48$
|378>   Q  -1.3290  11.22$  5.17$  11.8$
|379>   Q  0.6645  3.88$  9.73$  13.88$
|380>   Q  0.6645  3.33$  8.95$  15.01$
|381>   Q  -1.3290  3.43$  9.14$  14.2$
|382>   Q  0.6645  19.43$  11.53$  11.51$
|383>   Q  0.6645  20.82$  10.71$  11.48$
|384>   Q  -1.3290  19.96$  10.83$  11.44$
|385>   Q  0.6645  6.04$  5.73$  10.96$
|386>   Q  0.6645  5.83$  6.62$  9.7$
|387>   Q  -1.3290  5.74$  6.41$  10.52$
|388>   Q  0.6645  6.39$  16.97$  12.8$
|389>   Q  0.6645  5.04$  17.56$  13.27$
|390>   Q  -1.3290  5.89$  17.54$  13.2$
|391>   Q  0.6645  7.54$  20.74$  13.54$
|392>   Q  0.6645  6.69$  19.32$  13.18$
|393>   Q  -1.3290  6.95$  20.19$  13.17$
|394>   Q  0.6645  2.68$  12.82$  6.61$
|395>   Q  0.6645  1.41$  12.67$  5.69$
|396>   Q  -1.3290  1.87$  12.69$  6.45$
|397>   Q  0.6645  2.99$  10.64$  17.88$
|398>   Q  0.6645  2.89$  9.41$  18.75$
|399>   Q  -1.3290  3.27$  10.03$  18.41$
|400>   Q  0.6645  4.95$  14.75$  16.6$
|401>   Q  0.6645  4.58$  15.11$  15.16$
|402>   Q  -1.3290  5.12$  14.89$  15.78$
|403>   Q  0.6645  9.08$  18.61$  9.39$
|404>   Q  0.6645  8.55$  18.6$  7.98$
|405>   Q  -1.3290  8.49$  18.81$  8.8$
|406>   Q  0.6645  12.02$  6.17$  5.21$
|407>   Q  0.6645  12.67$  6.23$  3.85$
|408>   Q  -1.3290  12.54$  5.92$  4.61$
|409>   Q  0.6645  6.39$  7.12$  3.39$
|410>   Q  0.6645  6.74$  5.69$  3.53$
|411>   Q  -1.3290  6.58$  6.39$  3.09$
|412>   Q  0.6645  5.04$  16.06$  10.94$
|413>   Q  0.6645  3.5$  16.22$  10.86$
|414>   Q  -1.3290  4.25$  15.87$  10.64$
|415>   Q  0.6645  17.53$  9.23$  4.78$
|416>   Q  0.6645  18.94$  8.84$  4.32$
|417>   Q  -1.3290  18.36$  9.17$  4.83$
|418>   Q  0.6645  8.9$  7.08$  0.73$
|419>   Q  0.6645  7.82$  6.41$  1.71$
|420>   Q  -1.3290  8.19$  6.63$  0.94$
|421>   Q  0.6645  14.93$  16.2$  13.29$
|422>   Q  0.6645  14.68$  15.6$  14.65$
|423>   Q  -1.3290  14.48$  16.08$  14.01$
|424>   Q  0.6645  8.88$  17.74$  16.86$
|425>   Q  0.6645  9.17$  18.96$  17.6$
|426>   Q  -1.3290  9.34$  18.39$  17.04$
|427>   Q  0.6645  6.8$  11.36$  16.8$
|428>   Q  0.6645  6.37$  9.93$  16.26$
|429>   Q  -1.3290  6.64$  10.74$  16.19$
|430>   Q  0.6645  12.64$  16.85$  16.76$
|431>   Q  0.6645  11.15$  16.9$  16.67$
|432>   Q  -1.3290  11.9$  16.59$  16.5$
|433>   Q  0.6645  12.35$  2.31$  9.17$
|434>   Q  0.6645  12.8$  2.09$  7.76$
|435>   Q  -1.3290  12.55$  1.86$  8.51$
|436>   Q  0.6645  5.73$  18.51$  15.28$
|437>   Q  0.6645  4.52$  19.41$  15.32$
|438>   Q  -1.3290  5.17$  18.99$  15.64$
|439>   Q  0.6645  12.83$  12.05$  1.32$
|440>   Q  0.6645  12.9$  10.71$  2.08$
|441>   Q  -1.3290  12.76$  11.21$  1.4$
|442>   Q  0.6645  13.09$  2.68$  4.58$
|443>   Q  0.6645  13.24$  1.25$  5.19$
|444>   Q  -1.3290  13.16$  2.11$  5.22$
|445>   Q  0.6645  16.6$  10.98$  17.02$
|446>   Q  0.6645  15.22$  11.35$  17.74$
|447>   Q  -1.3290  16.04$  11.1$  17.68$
|448>   Q  0.6645  17.07$  17.47$  16.96$
|449>   Q  0.6645  16.8$  16.14$  16.15$
|450>   Q  -1.3290  16.66$  16.96$  16.4$
|451>   Q  0.6645  19.04$  4.78$  3.91$
|452>   Q  0.6645  20.06$  4.92$  2.73$
|453>   Q  -1.3290  19.76$  4.65$  3.49$
|454>   Q  0.6645  2.18$  17.48$  12.79$
|455>   Q  0.6645  2.9$  18.17$  11.55$
|456>   Q  -1.3290  2.62$  17.5$  12.04$
|457>   Q  0.6645  3.7$  9.75$  8.59$
|458>   Q  0.6645  2.68$  8.74$  8.91$
|459>   Q  -1.3290  3.02$  9.31$  8.42$
|460>   Q  0.6645  14.05$  21.65$  13.04$
|461>   Q  0.6645  14.91$  21.76$  11.73$
|462>   Q  -1.3290  14.34$  21.44$  12.24$
|463>   Q  0.6645  16.07$  4.22$  9.9$
|464>   Q  0.6645  17.1$  4.09$  8.86$
|465>   Q  -1.3290  16.38$  3.91$  9.2$
|466>   Q  0.6645  8.07$  15.92$  7.59$
|467>   Q  0.6645  8.55$  15.31$  8.89$
|468>   Q  -1.3290  7.99$  15.5$  8.32$
|469>   Q  0.6645  9.36$  12.64$  16$
|470>   Q  0.6645  8.72$  11.19$  15.9$
|471>   Q  -1.3290  9.32$  11.78$  15.93$
|472>   Q  0.6645  10.99$  10.77$  0.88$
|473>   Q  0.6645  9.5$  10.72$  0.89$
|474>   Q  -1.3290  10.24$  10.76$  0.53$
|475>   Q  0.6645  9.08$  9.55$  3.22$
|476>   Q  0.6645  7.75$  10.25$  2.77$
|477>   Q  -1.3290  8.57$  10.11$  2.82$
|478>   Q  0.6645  18.49$  3.92$  15.31$
|479>   Q  0.6645  17.28$  3.4$  16.22$
|480>   Q  -1.3290  17.65$  3.69$  15.51$
|481>   Q  0.6645  10.94$  13.29$  19.56$
|482>   Q  0.6645  11.5$  14.35$  18.68$
|483>   Q  -1.3290  10.99$  14.05$  19.3$
|484>   Q  0.6645  1.26$  4.73$  11.97$
|485>   Q  0.6645  1.68$  5.54$  10.67$
|486>   Q  -1.3290  1.21$  5$  11.14$
|487>   Q  0.6645  3.69$  9.65$  5.14$
|488>   Q  0.6645  3.45$  8.75$  6.39$
|489>   Q  -1.3290  3.55$  8.92$  5.55$
|490>   Q  0.6645  5.22$  12.94$  18.66$
|491>   Q  0.6645  6$  11.53$  19.14$
|492>   Q  -1.3290  5.87$  12.34$  18.81$
|493>   Q  0.6645  6.65$  20.02$  11.05$
|494>   Q  0.6645  7.39$  19.85$  9.82$
|495>   Q  -1.3290  6.8$  20.23$  10.31$
|496>   Q  0.6645  21.03$  12.85$  9.86$
|497>   Q  0.6645  19.88$  13.6$  9.22$
|498>   Q  -1.3290  20.29$  13.24$  9.85$
|499>   Q  0.6645  4.1$  15.13$  19.17$
|500>   Q  0.6645  3.15$  14.23$  18.29$
|501>   Q  -1.3290  3.89$  14.56$  18.53$
|502>   Q  0.6645  11.9$  20.48$  13.3$
|503>   Q  0.6645  11.01$  20.84$  14.47$
|504>   Q  -1.3290  11.58$  21.01$  13.87$
|505>   Q  0.6645  11.05$  6.16$  0.48$
|506>   Q  0.6645  10.7$  7.56$  -0.32$
|507>   Q  -1.3290  10.83$  7.01$  0.36$
|508>   Q  0.6645  5.75$  9.14$  1.96$
|509>   Q  0.6645  4.85$  10.21$  2.76$
|510>   Q  -1.3290  5.57$  9.75$  2.55$
|511>   Q  0.6645  4.63$  6.78$  7.35$
|512>   Q  0.6645  6.1$  6.36$  7.08$
|513>   Q  -1.3290  5.47$  6.85$  7.38$
|514>   Q  0.6645  13.55$  15.06$  3.81$
|515>   Q  0.6645  12.99$  16.22$  4.46$
|516>   Q  -1.3290  13.61$  15.72$  4.27$
|517>   Q  0.6645  2.25$  14.38$  16.05$
|518>   Q  0.6645  1.65$  12.91$  16.32$
|519>   Q  -1.3290  1.75$  13.78$  16.43$
|520>   Q  0.6645  17.48$  13.59$  3.99$
|521>   Q  0.6645  18.27$  12.55$  4.89$
|522>   Q  -1.3290  17.62$  13.09$  4.65$
|523>   Q  0.6645  17.01$  4.94$  3.04$
|524>   Q  0.6645  16.72$  3.77$  3.96$
|525>   Q  -1.3290  17.05$  4.51$  3.79$
|526>   Q  0.6645  9.42$  4.33$  4.36$
|527>   Q  0.6645  9.24$  4.33$  2.86$
|528>   Q  -1.3290  9.46$  4.67$  3.57$
|529>   Q  0.6645  8.77$  9.14$  20.17$
|530>   Q  0.6645  10.1$  8.65$  19.34$
|531>   Q  -1.3290  9.49$  8.65$  19.97$
|532>   Q  0.6645  17.68$  12.96$  13.52$
|533>   Q  0.6645  18.74$  13.85$  14.19$
|534>   Q  -1.3290  17.96$  13.52$  14.09$
|535>   Q  0.6645  10.75$  4.9$  7.84$
|536>   Q  0.6645  9.61$  4.62$  8.82$
|537>   Q  -1.3290  10.03$  4.53$  8.09$
|538>   Q  0.6645  14.06$  15.31$  19.3$
|539>   Q  0.6645  14.31$  16.06$  20.6$
|540>   Q  -1.3290  14.4$  15.91$  19.8$
|541>   Q  0.6645  15.49$  17.27$  11.5$
|542>   Q  0.6645  16.92$  16.58$  11.7$
|543>   Q  -1.3290  16.16$  16.91$  11.94$
|544>   Q  0.6645  12.15$  4.47$  18.02$
|545>   Q  0.6645  12.77$  4.63$  16.63$
|546>   Q  -1.3290  12.64$  4.22$  17.38$
|547>   Q  0.6645  12.93$  20.44$  11.39$
|548>   Q  0.6645  11.98$  20.47$  10.31$
|549>   Q  -1.3290  12.26$  20.14$  11$
|550>   Q  0.6645  2.29$  7.35$  10.92$
|551>   Q  0.6645  3.63$  6.66$  10.46$
|552>   Q  -1.3290  2.84$  6.94$  10.37$
|553>   Q  0.6645  1.4$  8.58$  12.53$
|554>   Q  0.6645  0.75$  7.26$  12.71$
|555>   Q  -1.3290  1.11$  7.84$  12.26$
|556>   Q  0.6645  9.46$  11.84$  3.07$
|557>   Q  0.6645  9.38$  12.96$  4.12$
|558>   Q  -1.3290  9.63$  12.58$  3.4$
|559>   Q  0.6645  7.54$  2.24$  12.86$
|560>   Q  0.6645  8.54$  1.07$  12.49$
|561>   Q  -1.3290  7.99$  1.52$  12.98$
|562>   Q  0.6645  8.07$  16.37$  20.27$
|563>   Q  0.6645  6.58$  16.42$  19.97$
|564>   Q  -1.3290  7.4$  16.61$  19.82$
|565>   Q  0.6645  15.67$  21.23$  6.18$
|566>   Q  0.6645  16.15$  22.52$  6.64$
|567>   Q  -1.3290  16.14$  21.68$  6.64$
|568>   Q  0.6645  14.67$  21.1$  8.15$
|569>   Q  0.6645  13.37$  21.71$  8.42$
|570>   Q  -1.3290  13.82$  21.1$  8.15$
|571>   Q  0.6645  2.95$  4.82$  6.82$
|572>   Q  0.6645  3.13$  5.82$  5.68$
|573>   Q  -1.3290  2.89$  5.58$  6.43$
|574>   Q  0.6645  13.16$  12.63$  5.95$
|575>   Q  0.6645  12.38$  12.82$  7.17$
|576>   Q  -1.3290  12.46$  12.75$  6.33$
|577>   Q  0.6645  20.15$  9.31$  8.6$
|578>   Q  0.6645  19.65$  9.59$  9.99$
|579>   Q  -1.3290  19.69$  9.15$  9.28$
|580>   Q  0.6645  6.08$  14.76$  8.43$
|581>   Q  0.6645  4.65$  14.48$  8.97$
|582>   Q  -1.3290  5.3$  14.41$  8.46$
|583>   Q  0.6645  8.32$  7.85$  4.49$
|584>   Q  0.6645  9.29$  6.74$  3.94$
|585>   Q  -1.3290  9.06$  7.52$  4.21$
|586>   Q  0.6645  14.84$  2.64$  5.88$
|587>   Q  0.6645  15.94$  3.13$  6.96$
|588>   Q  -1.3290  15.63$  2.67$  6.28$
|589>   Q  0.6645  0.86$  10.77$  13.22$
|590>   Q  0.6645  1.46$  11.06$  11.87$
|591>   Q  -1.3290  0.86$  10.78$  12.39$
|592>   Q  0.6645  12.98$  9.26$  16.56$
|593>   Q  0.6645  14.33$  8.54$  16.88$
|594>   Q  -1.3290  13.5$  8.7$  16.94$
|595>   Q  0.6645  18.21$  10.55$  15.03$
|596>   Q  0.6645  17.34$  11.82$  15.26$
|597>   Q  -1.3290  17.57$  11.01$  15.37$
|598>   Q  0.6645  6.3$  8.34$  17.99$
|599>   Q  0.6645  4.91$  9.22$  17.81$
|600>   Q  -1.3290  5.63$  8.73$  17.58$
|601>   Q  0.6645  10.45$  16.25$  4.41$
|602>   Q  0.6645  9.81$  16.96$  3.15$
|603>   Q  -1.3290  10.43$  16.78$  3.73$
|604>   Q  0.6645  1.76$  11.92$  9.69$
|605>   Q  0.6645  1.35$  12.04$  8.25$
|606>   Q  -1.3290  1.2$  11.98$  9.06$
|607>   Q  0.6645  5.04$  12.09$  13.98$
|608>   Q  0.6645  4$  12.26$  12.93$
|609>   Q  -1.3290  4.26$  12.09$  13.7$
|610>   Q  0.6645  7.21$  12.94$  20.49$
|611>   Q  0.6645  8$  13.12$  21.84$
|612>   Q  -1.3290  7.38$  12.81$  21.32$
|613>   Q  0.6645  10.43$  20.44$  6.79$
|614>   Q  0.6645  9.79$  19.24$  6.18$
|615>   Q  -1.3290  10.12$  19.99$  6.13$
|616>   Q  0.6645  7.48$  10.89$  20.49$
|617>   Q  0.6645  6.58$  9.74$  20.52$
|618>   Q  -1.3290  7.19$  10.2$  20.19$
|619>   Q  0.6645  4.39$  7$  17.33$
|620>   Q  0.6645  4.78$  6.06$  16.38$
|621>   Q  -1.3290  4.42$  6.26$  17.05$
|622>   Q  0.6645  6.62$  5.3$  13.66$
|623>   Q  0.6645  6.58$  5.28$  15.17$
|624>   Q  -1.3290  6.41$  5.58$  14.44$
|625>   Q  0.6645  10.23$  17.22$  20.76$
|626>   Q  0.6645  10.06$  15.67$  20.58$
|627>   Q  -1.3290  9.93$  16.45$  20.92$
|628>   Q  0.6645  3.62$  2.37$  10.51$
|629>   Q  0.6645  3.98$  3.22$  11.83$
|630>   Q  -1.3290  4.08$  2.9$  11.01$
|631>   Q  0.6645  12.73$  14.92$  17.07$
|632>   Q  0.6645  13.32$  13.55$  17.53$
|633>   Q  -1.3290  13.13$  14.36$  17.61$
|634>   Q  0.6645  9.9$  16.83$  7.11$
|635>   Q  0.6645  9.02$  16.93$  5.8$
|636>   Q  -1.3290  9.33$  17.18$  6.57$
|637>   Q  0.6645  20.69$  5.41$  14.5$
|638>   Q  0.6645  19.97$  4.3$  13.66$
|639>   Q  -1.3290  20.06$  4.85$  14.29$
|640>   Q  0.6645  10.71$  5.35$  19.93$
|641>   Q  0.6645  11.89$  6.34$  19.56$
|642>   Q  -1.3290  11.3$  5.74$  19.39$
|643>   Q  0.6645  13.21$  11.37$  16.64$
|644>   Q  0.6645  12.8$  11.56$  18.19$
|645>   Q  -1.3290  13.24$  11.71$  17.45$
|646>   Q  0.6645  9.87$  15.03$  0.95$
|647>   Q  0.6645  9.62$  13.63$  1.7$
|648>   Q  -1.3290  9.44$  14.32$  1.13$
|649>   Q  0.6645  13.18$  6.8$  16.1$
|650>   Q  0.6645  12.41$  6.19$  14.98$
|651>   Q  -1.3290  13.01$  6.22$  15.52$
|652>   Q  0.6645  12.61$  2.79$  11.7$
|653>   Q  0.6645  11.47$  3.39$  10.93$
|654>   Q  -1.3290  12.01$  2.79$  11.13$
|655>   Q  0.6645  20.03$  4.88$  9.37$
|656>   Q  0.6645  20.26$  3.54$  8.58$
|657>   Q  -1.3290  19.89$  4.07$  9.13$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.230000   11.610000   11.990000
  H      9.960000   11.700000   12.790000
  H      8.290000   11.230000   12.370000
  C      9.880000   10.720000   10.960000
  H      9.250000    9.890000   10.890000
  H      9.990000   11.240000    9.990000
  C     11.240000   10.060000   11.120000
  H     11.240000    9.450000   12.040000
  H     12.010000   10.760000   11.360000
  C     11.750000    9.210000   10.010000
  H     11.490000    9.620000    8.980000
  H     11.350000    8.210000   10.130000
  O     13.120000    9.100000   10.140000
  H     13.480000    8.420000    9.500000
  O      8.940000   12.910000   11.470000
  H      8.600000   13.560000   12.120000
  O     15.460000    9.790000   11.160000
  H     15.950000    8.920000   10.960000
  H     14.600000    9.690000   10.780000
  O     13.220000   12.790000   14.130000
  H     12.690000   13.570000   13.990000
  H     13.150000   12.280000   13.290000
  O     16.040000    9.850000    7.930000
  H     15.660000   10.050000    8.800000
  H     16.360000    8.960000    7.980000
  O      8.840000   15.190000   13.390000
  H      8.850000   16.130000   13.290000
  H      8.310000   15.010000   14.210000
  O     13.190000   12.750000   11.410000
  H     12.660000   13.610000   11.450000
  H     14.150000   13.010000   11.300000
  O     15.160000   12.190000    6.070000
  H     15.240000   11.780000    6.920000
  H     16.020000   12.240000    5.690000
  O     11.550000   14.860000   14.260000
  H     11.880000   15.470000   14.900000
  H     10.620000   15.000000   14.130000
  O     15.400000    9.150000    5.110000
  H     15.530000    9.350000    6.070000
  H     15.420000    8.170000    5.120000
  O      9.550000   18.010000   13.140000
  H      9.660000   18.240000   12.190000
  H      9.470000   18.820000   13.680000
  O     12.080000   15.200000   11.460000
  H     12.860000   15.760000   11.240000
  H     12.210000   15.110000   12.430000
  O     17.060000    7.730000   10.510000
  H     18.000000    8.030000   10.350000
  H     17.120000    6.850000   10.770000
  O      6.880000   13.060000   14.530000
  H      6.220000   13.580000   15.070000
  H      6.790000   12.150000   14.880000
  O     12.200000   12.790000    8.870000
  H     12.480000   12.750000    9.790000
  H     11.540000   13.490000    8.810000
  O     18.020000   11.930000    8.500000
  H     18.330000   12.040000    9.450000
  H     17.540000   11.140000    8.360000
  O     10.150000    8.410000    7.130000
  H      9.770000    7.970000    6.340000
  H      9.390000    8.540000    7.780000
  O     11.800000    6.370000    7.610000
  H     11.340000    7.170000    7.330000
  H     12.750000    6.510000    7.620000
  O     15.290000   13.900000   15.490000
  H     16.120000   13.980000   14.950000
  H     14.860000   13.100000   15.160000
  O     12.220000   10.230000   15.110000
  H     11.920000   11.170000   14.970000
  H     12.950000   10.100000   14.430000
  O     10.680000    7.880000   14.330000
  H     10.870000    8.730000   14.740000
  H     10.410000    7.340000   15.070000
  O      7.070000    8.800000   11.570000
  H      6.320000    8.180000   11.590000
  H      7.750000    8.330000   12.080000
  O      9.940000   14.630000    9.810000
  H      9.560000   14.000000   10.450000
  H     10.800000   14.960000   10.220000
  O      6.990000   16.250000   10.980000
  H      7.480000   16.360000   10.160000
  H      7.170000   15.340000   11.290000
  O      6.100000   14.040000   12.130000
  H      6.460000   13.720000   12.970000
  H      6.200000   13.270000   11.540000
  O      5.950000   11.370000   10.880000
  H      6.360000   10.690000   11.420000
  H      5.970000   11.020000    9.990000
  O     18.260000    7.460000    7.340000
  H     18.910000    7.780000    7.980000
  H     18.520000    7.940000    6.540000
  O     13.640000    6.720000   12.400000
  H     13.340000    7.630000   12.680000
  H     14.380000    7.010000   11.890000
  O     11.120000   10.480000    5.570000
  H     10.870000    9.930000    6.310000
  H     11.380000   11.300000    5.940000
  O     15.610000   14.000000   11.120000
  H     16.200000   14.740000   11.400000
  H     15.720000   14.050000   10.120000
  O     14.430000    9.430000   13.560000
  H     14.990000    8.850000   14.130000
  H     14.970000    9.480000   12.740000
  O     17.400000   11.950000   11.960000
  H     16.810000   11.170000   11.860000
  H     16.850000   12.640000   11.630000
  O     14.450000    6.760000    8.010000
  H     14.840000    6.650000    7.090000
  H     15.090000    6.460000    8.670000
  O      8.010000    7.930000    8.890000
  H      7.610000    8.450000    9.610000
  H      7.260000    7.520000    8.510000
  Q      8.120000    7.030000   19.290000
  Q      6.970000    6.200000   18.640000
  Q      7.510000    6.830000   18.690000
  Q     14.610000    5.890000    4.990000
  Q     16.080000    5.670000    5.090000
  Q     15.400000    6.070000    5.240000
  Q      7.740000    9.920000    6.180000
  Q      8.640000   11.030000    6.000000
  Q      8.130000   10.610000    6.440000
  Q     11.600000   17.610000   13.680000
  Q     13.140000   17.540000   13.780000
  Q     12.410000   17.910000   13.610000
  Q     14.310000    6.710000   -0.200000
  Q     14.110000    7.790000    0.780000
  Q     14.550000    7.340000    0.270000
  Q      6.700000    2.270000    8.560000
  Q      5.450000    3.050000    9.080000
  Q      6.170000    2.910000    8.640000
  Q     13.970000   17.980000    9.820000
  Q     13.640000   18.240000   11.330000
  Q     14.020000   17.850000   10.670000
  Q      6.840000   21.940000   16.460000
  Q      5.750000   20.740000   16.380000
  Q      6.190000   21.430000   16.690000
  Q      9.240000   19.570000   15.610000
  Q      8.820000   20.980000   15.130000
  Q      9.120000   20.190000   15.050000
  Q     19.380000   16.730000   10.890000
  Q     18.990000   15.720000   11.970000
  Q     18.870000   16.140000   11.260000
  Q      1.250000    6.690000    7.100000
  Q     -0.220000    6.640000    7.600000
  Q      0.420000    6.950000    7.140000
  Q     21.630000    6.410000   10.320000
  Q     20.780000    7.540000    9.830000
  Q     21.020000    6.760000    9.870000
  Q     15.030000   15.890000    6.030000
  Q     15.810000   16.000000    7.380000
  Q     15.450000   16.270000    6.650000
  Q      8.450000    6.340000    9.850000
  Q      9.370000    5.540000   10.890000
  Q      8.700000    5.670000   10.340000
  Q      3.760000    5.330000   14.030000
  Q      3.290000    6.780000   13.880000
  Q      3.230000    5.990000   14.090000
  Q     18.380000   14.260000    6.310000
  Q     19.010000   15.620000    6.500000
  Q     18.800000   14.860000    6.750000
  Q     16.880000    8.490000    2.040000
  Q     16.000000    9.240000    3.070000
  Q     16.520000    9.150000    2.420000
  Q     16.990000   14.770000   18.650000
  Q     16.170000   14.150000   17.510000
  Q     16.850000   14.300000   17.970000
  Q      6.410000    4.730000    5.590000
  Q      6.270000    3.370000    4.880000
  Q      6.170000    4.190000    4.970000
  Q      8.610000    1.080000   10.050000
  Q      7.400000    0.220000    9.860000
  Q      7.980000    0.780000    9.620000
  Q      7.540000    4.240000   11.450000
  Q      6.230000    3.360000   11.690000
  Q      6.890000    3.870000   11.900000
  Q     19.490000   10.050000   13.160000
  Q     19.230000    8.680000   13.940000
  Q     19.470000    9.540000   13.840000
  Q     11.360000   14.110000    5.700000
  Q      9.960000   14.500000    5.640000
  Q     10.770000   14.660000    5.620000
  Q      9.820000   14.240000   17.920000
  Q      9.000000   14.970000   16.870000
  Q      9.570000   14.430000   17.150000
  Q      7.780000   16.590000   17.480000
  Q      6.850000   16.230000   16.370000
  Q      7.590000   16.390000   16.700000
  Q     16.440000    7.480000   15.980000
  Q     16.590000    8.920000   15.460000
  Q     16.180000    8.270000   15.710000
  Q     10.620000   17.030000   10.010000
  Q     11.240000   18.200000   10.620000
  Q     10.590000   17.780000   10.350000
  Q     16.670000    7.280000   17.950000
  Q     16.370000    5.720000   17.820000
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  Q      7.110000    4.320000    7.570000
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  Q      9.010000    7.350000   17.110000
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  Q     13.180000    6.800000   16.100000
  Q     12.410000    6.190000   14.980000
  Q     13.010000    6.220000   15.520000
  Q     12.610000    2.790000   11.700000
  Q     11.470000    3.390000   10.930000
  Q     12.010000    2.790000   11.130000
  Q     20.030000    4.880000    9.370000
  Q     20.260000    3.540000    8.580000
  Q     19.890000    4.070000    9.130000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.442172   21.939720   22.657816
   1 H     1.0000    0     1.008   18.821672   22.109796   24.169597
   2 H     1.0000    0     1.008   15.665830   21.221624   23.375912
   3 C     6.0000    0    12.011   18.670494   20.257864   20.711398
   4 H     1.0000    0     1.008   17.479967   18.689391   20.579118
   5 H     1.0000    0     1.008   18.878364   21.240522   18.878364
   6 C     6.0000    0    12.011   21.240522   19.010645   21.013755
   7 H     1.0000    0     1.008   21.240522   17.857912   22.752303
   8 H     1.0000    0     1.008   22.695611   20.333453   21.467289
   9 C     6.0000    0    12.011   22.204282   17.404378   18.916159
  10 H     1.0000    0     1.008   21.712953   18.179165   16.969741
  11 H     1.0000    0     1.008   21.448392   15.514652   19.142926
  12 O     8.0000    0    15.999   24.793207   17.196508   19.161823
  13 H     1.0000    0     1.008   25.473508   15.911494   17.952398
  14 O     8.0000    0    15.999   16.894152   24.396364   21.675159
  15 H     1.0000    0     1.008   16.251645   25.624686   22.903481
  16 O     8.0000    0    15.999   29.215166   18.500419   21.089344
  17 H     1.0000    0     1.008   30.141132   16.856357   20.711398
  18 H     1.0000    0     1.008   27.590002   18.311446   20.371248
  19 O     8.0000    0    15.999   24.982179   24.169597   26.701830
  20 H     1.0000    0     1.008   23.980625   25.643584   26.437269
  21 H     1.0000    0     1.008   24.849899   23.205837   25.114460
  22 O     8.0000    0    15.999   30.311207   18.613802   14.985528
  23 H     1.0000    0     1.008   29.593111   18.991748   16.629590
  24 H     1.0000    0     1.008   30.915920   16.931946   15.080015
  25 O     8.0000    0    15.999   16.705179   28.704940   25.303433
  26 H     1.0000    0     1.008   16.724076   30.481283   25.114460
  27 H     1.0000    0     1.008   15.703624   28.364789   26.853008
  28 O     8.0000    0    15.999   24.925488   24.094008   21.561775
  29 H     1.0000    0     1.008   23.923933   25.719173   21.637364
  30 H     1.0000    0     1.008   26.739625   24.585337   21.353905
  31 O     8.0000    0    15.999   28.648248   23.035762   11.470638
  32 H     1.0000    0     1.008   28.799426   22.260974   13.076905
  33 H     1.0000    0     1.008   30.273413   23.130248   10.752542
  34 O     8.0000    0    15.999   21.826337   28.081330   26.947495
  35 H     1.0000    0     1.008   22.449946   29.234063   28.156919
  36 H     1.0000    0     1.008   20.068892   28.345892   26.701830
  37 O     8.0000    0    15.999   29.101782   17.290994    9.656501
  38 H     1.0000    0     1.008   29.347447   17.668939   11.470638
  39 H     1.0000    0     1.008   29.139577   15.439063    9.675398
  40 O     8.0000    0    15.999   18.046885   34.033968   24.831001
  41 H     1.0000    0     1.008   18.254754   34.468605   23.035762
  42 H     1.0000    0     1.008   17.895706   35.564646   25.851454
  43 O     8.0000    0    15.999   22.827892   28.723837   21.656261
  44 H     1.0000    0     1.008   24.301878   29.782084   21.240522
  45 H     1.0000    0     1.008   23.073556   28.553762   23.489296
  46 O     8.0000    0    15.999   32.238728   14.607583   19.861022
  47 H     1.0000    0     1.008   34.015070   15.174501   19.558665
  48 H     1.0000    0     1.008   32.352111   12.944624   20.352350
  49 O     8.0000    0    15.999   13.001316   24.679823   27.457721
  50 H     1.0000    0     1.008   11.754097   25.662481   28.478173
  51 H     1.0000    0     1.008   12.831240   22.960173   28.119125
  52 O     8.0000    0    15.999   23.054659   24.169597   16.761871
  53 H     1.0000    0     1.008   23.583782   24.094008   18.500419
  54 H     1.0000    0     1.008   21.807440   25.492406   16.648487
  55 O     8.0000    0    15.999   34.052865   22.544433   16.062672
  56 H     1.0000    0     1.008   34.638680   22.752303   17.857912
  57 H     1.0000    0     1.008   33.145796   21.051549   15.798110
  58 O     8.0000    0    15.999   19.180720   15.892597   13.473747
  59 H     1.0000    0     1.008   18.462624   15.061117   11.980864
  60 H     1.0000    0     1.008   17.744528   16.138261   14.702069
  61 O     8.0000    0    15.999   22.298768   12.037555   14.380816
  62 H     1.0000    0     1.008   21.429494   13.549336   13.851693
  63 H     1.0000    0     1.008   24.094008   12.302117   14.399713
  64 O     8.0000    0    15.999   28.893913   26.267193   29.271858
  65 H     1.0000    0     1.008   30.462385   26.418371   28.251406
  66 H     1.0000    0     1.008   28.081330   24.755412   28.648248
  67 O     8.0000    0    15.999   23.092453   19.331898   28.553762
  68 H     1.0000    0     1.008   22.525536   21.108241   28.289200
  69 H     1.0000    0     1.008   24.471953   19.086234   27.268748
  70 O     8.0000    0    15.999   20.182275   14.891042   27.079775
  71 H     1.0000    0     1.008   20.541323   16.497309   27.854563
  72 H     1.0000    0     1.008   19.672049   13.870590   28.478173
  73 O     8.0000    0    15.999   13.360364   16.629590   21.864131
  74 H     1.0000    0     1.008   11.943069   15.457960   21.901926
  75 H     1.0000    0     1.008   14.645378   15.741419   22.827892
  76 O     8.0000    0    15.999   18.783878   27.646693   18.538213
  77 H     1.0000    0     1.008   18.065782   26.456166   19.747638
  78 H     1.0000    0     1.008   20.409042   28.270303   19.313001
  79 O     8.0000    0    15.999   13.209186   30.708050   20.749193
  80 H     1.0000    0     1.008   14.135151   30.915920   19.199618
  81 H     1.0000    0     1.008   13.549336   28.988399   21.335008
  82 O     8.0000    0    15.999   11.527329   26.531755   22.922378
  83 H     1.0000    0     1.008   12.207631   25.927043   24.509748
  84 H     1.0000    0     1.008   11.716302   25.076666   21.807440
  85 O     8.0000    0    15.999   11.243870   21.486186   20.560220
  86 H     1.0000    0     1.008   12.018658   20.201172   21.580672
  87 H     1.0000    0     1.008   11.281665   20.824782   18.878364
  88 O     8.0000    0    15.999   34.506399   14.097357   13.870590
  89 H     1.0000    0     1.008   35.734721   14.702069   15.080015
  90 H     1.0000    0     1.008   34.997728   15.004426   12.358809
  91 O     8.0000    0    15.999   25.775864   12.698960   23.432604
  92 H     1.0000    0     1.008   25.208947   14.418610   23.961727
  93 H     1.0000    0     1.008   27.174262   13.246980   22.468844
  94 O     8.0000    0    15.999   21.013755   19.804330   10.525775
  95 H     1.0000    0     1.008   20.541323   18.764981   11.924172
  96 H     1.0000    0     1.008   21.505083   21.353905   11.224973
  97 O     8.0000    0    15.999   29.498625   26.456166   21.013755
  98 H     1.0000    0     1.008   30.613563   27.854563   21.542878
  99 H     1.0000    0     1.008   29.706495   26.550652   19.124028
 100 O     8.0000    0    15.999   27.268748   17.820117   25.624686
 101 H     1.0000    0     1.008   28.326995   16.724076   26.701830
 102 H     1.0000    0     1.008   28.289200   17.914604   24.075111
 103 O     8.0000    0    15.999   32.881235   22.582227   22.601125
 104 H     1.0000    0     1.008   31.766296   21.108241   22.412152
 105 H     1.0000    0     1.008   31.841885   23.886138   21.977515
 106 O     8.0000    0    15.999   27.306543   12.774549   15.136706
 107 H     1.0000    0     1.008   28.043536   12.566679   13.398158
 108 H     1.0000    0     1.008   28.515967   12.207631   16.383926
 109 O     8.0000    0    15.999   15.136706   14.985528   16.799665
 110 H     1.0000    0     1.008   14.380816   15.968186   18.160268
 111 H     1.0000    0     1.008   13.719412   14.210741   16.081569
 112 Q     0.6645    0     0.000   15.344576   13.284775   36.452817
 113 Q     0.6645    0     0.000   13.171391   11.716302   35.224495
 114 Q    -1.3290    0     0.000   14.191843   12.906829   35.318981
 115 Q     0.6645    0     0.000   27.608899   11.130487    9.429733
 116 Q     0.6645    0     0.000   30.386796   10.714747    9.618706
 117 Q    -1.3290    0     0.000   29.101782   11.470638    9.902165
 118 Q     0.6645    0     0.000   14.626480   18.746083   11.678508
 119 Q     0.6645    0     0.000   16.327234   20.843679   11.338357
 120 Q    -1.3290    0     0.000   15.363473   20.049994   12.169836
 121 Q     0.6645    0     0.000   21.920823   33.278077   25.851454
 122 Q     0.6645    0     0.000   24.831001   33.145796   26.040426
 123 Q    -1.3290    0     0.000   23.451501   33.844995   25.719173
 124 Q     0.6645    0     0.000   27.041981   12.680062   -0.377945
 125 Q     0.6645    0     0.000   26.664036   14.720967    1.473986
 126 Q    -1.3290    0     0.000   27.495515   13.870590    0.510226
 127 Q     0.6645    0     0.000   12.661165    4.289678   16.176056
 128 Q     0.6645    0     0.000   10.299007    5.763665   17.158713
 129 Q    -1.3290    0     0.000   11.659610    5.499103   16.327234
 130 Q     0.6645    0     0.000   26.399474   33.977276   18.557111
 131 Q     0.6645    0     0.000   25.775864   34.468605   21.410597
 132 Q    -1.3290    0     0.000   26.493960   33.731611   20.163378
 133 Q     0.6645    0     0.000   12.925727   41.460591   31.104892
 134 Q     0.6645    0     0.000   10.865925   39.192920   30.953714
 135 Q    -1.3290    0     0.000   11.697405   40.496831   31.539529
 136 Q     0.6645    0     0.000   17.461069   36.981940   29.498625
 137 Q     0.6645    0     0.000   16.667385   39.646454   28.591556
 138 Q    -1.3290    0     0.000   17.234302   38.153571   28.440378
 139 Q     0.6645    0     0.000   36.622892   31.615118   20.579118
 140 Q     0.6645    0     0.000   35.885899   29.706495   22.620022
 141 Q    -1.3290    0     0.000   35.659132   30.500180   21.278316
 142 Q     0.6645    0     0.000    2.362158   12.642268   13.417056
 143 Q     0.6645    0     0.000   -0.415740   12.547782   14.361919
 144 Q    -1.3290    0     0.000    0.793685   13.133597   13.492645
 145 Q     0.6645    0     0.000   40.874776   12.113145   19.501974
 146 Q     0.6645    0     0.000   39.268509   14.248535   18.576008
 147 Q    -1.3290    0     0.000   39.722043   12.774549   18.651597
 148 Q     0.6645    0     0.000   28.402584   30.027748   11.395049
 149 Q     0.6645    0     0.000   29.876570   30.235618   13.946179
 150 Q    -1.3290    0     0.000   29.196269   30.745844   12.566679
 151 Q     0.6645    0     0.000   15.968186   11.980864   18.613802
 152 Q     0.6645    0     0.000   17.706734   10.469083   20.579118
 153 Q    -1.3290    0     0.000   16.440617   10.714747   19.539768
 154 Q     0.6645    0     0.000    7.105370   10.072240   26.512858
 155 Q     0.6645    0     0.000    6.217199   12.812343   26.229399
 156 Q    -1.3290    0     0.000    6.103815   11.319460   26.626241
 157 Q     0.6645    0     0.000   34.733166   26.947495   11.924172
 158 Q     0.6645    0     0.000   35.923694   29.517522   12.283220
 159 Q    -1.3290    0     0.000   35.526851   28.081330   12.755651
 160 Q     0.6645    0     0.000   31.898577   16.043775    3.855041
 161 Q     0.6645    0     0.000   30.235618   17.461069    5.801459
 162 Q    -1.3290    0     0.000   31.218276   17.290994    4.573137
 163 Q     0.6645    0     0.000   32.106447   27.911255   35.243392
 164 Q     0.6645    0     0.000   30.556872   26.739625   33.089105
 165 Q    -1.3290    0     0.000   31.841885   27.023084   33.958379
 166 Q     0.6645    0     0.000   12.113145    8.938405   10.563569
 167 Q     0.6645    0     0.000   11.848583    6.368377    9.221864
 168 Q    -1.3290    0     0.000   11.659610    7.917953    9.391939
 169 Q     0.6645    0     0.000   16.270542    2.040904   18.991748
 170 Q     0.6645    0     0.000   13.983973    0.415740   18.632700
 171 Q    -1.3290    0     0.000   15.080015    1.473986   18.179165
 172 Q     0.6645    0     0.000   14.248535    8.012439   21.637364
 173 Q     0.6645    0     0.000   11.772994    6.349480   22.090899
 174 Q    -1.3290    0     0.000   13.020213    7.313240   22.487741
 175 Q     0.6645    0     0.000   36.830762   18.991748   24.868796
 176 Q     0.6645    0     0.000   36.339434   16.402823   26.342782
 177 Q    -1.3290    0     0.000   36.792968   18.027987   26.153810
 178 Q     0.6645    0     0.000   21.467289   26.664036   10.771439
 179 Q     0.6645    0     0.000   18.821672   27.401029   10.658055
 180 Q    -1.3290    0     0.000   20.352350   27.703385   10.620261
 181 Q     0.6645    0     0.000   18.557111   26.909700   33.863892
 182 Q     0.6645    0     0.000   17.007535   28.289200   31.879680
 183 Q    -1.3290    0     0.000   18.084679   27.268748   32.408803
 184 Q     0.6645    0     0.000   14.702069   31.350557   33.032413
 185 Q     0.6645    0     0.000   12.944624   30.670255   30.934817
 186 Q    -1.3290    0     0.000   14.343021   30.972611   31.558426
 187 Q     0.6645    0     0.000   31.067098   14.135151   30.197824
 188 Q     0.6645    0     0.000   31.350557   16.856357   29.215166
 189 Q    -1.3290    0     0.000   30.575769   15.628035   29.687598
 190 Q     0.6645    0     0.000   20.068892   32.182036   18.916159
 191 Q     0.6645    0     0.000   21.240522   34.393016   20.068892
 192 Q    -1.3290    0     0.000   20.012200   33.599331   19.558665
 193 Q     0.6645    0     0.000   31.501735   13.757206   33.920584
 194 Q     0.6645    0     0.000   30.934817   10.809233   33.674920
 195 Q    -1.3290    0     0.000   31.652913   12.169836   33.296974
 196 Q     0.6645    0     0.000   24.471953   15.873700   36.112666
 197 Q     0.6645    0     0.000   23.678268   16.440617   38.739386
 198 Q    -1.3290    0     0.000   23.810549   15.514652   37.492166
 199 Q     0.6645    0     0.000   22.242077    7.785672    6.595144
 200 Q     0.6645    0     0.000   21.939720    5.102261    5.555795
 201 Q    -1.3290    0     0.000   22.771200    6.425069    5.971535
 202 Q     0.6645    0     0.000   25.190049   20.598015   38.531516
 203 Q     0.6645    0     0.000   25.775864   19.879919   41.271619
 204 Q    -1.3290    0     0.000   26.021529   19.842124   39.722043
 205 Q     0.6645    0     0.000   33.372564   12.793446   24.339673
 206 Q     0.6645    0     0.000   35.507954   12.377706   26.134912
 207 Q    -1.3290    0     0.000   34.525296   13.246980   25.379022
 208 Q     0.6645    0     0.000   12.358809   19.709844   15.061117
 209 Q     0.6645    0     0.000   10.185624   21.316111   14.040665
 210 Q    -1.3290    0     0.000   10.884823   20.333453   15.080015
 211 Q     0.6645    0     0.000   33.164694    1.644062   21.826337
 212 Q     0.6645    0     0.000   33.485947    0.831479   24.547542
 213 Q    -1.3290    0     0.000   33.977276    1.341706   23.168042
 214 Q     0.6645    0     0.000   12.415501   34.581988   35.961488
 215 Q     0.6645    0     0.000   10.922617   35.526851   33.334769
 216 Q    -1.3290    0     0.000   11.640713   35.621338   34.865447
 217 Q     0.6645    0     0.000   30.197824   17.612248   35.904797
 218 Q     0.6645    0     0.000   29.063988   15.892597   37.813420
 219 Q    -1.3290    0     0.000   29.952159   16.232747   36.528406
 220 Q     0.6645    0     0.000   33.240283   29.612009   17.952398
 221 Q     0.6645    0     0.000   33.051310   28.100228   15.514652
 222 Q    -1.3290    0     0.000   32.484392   28.799426   16.799665
 223 Q     0.6645    0     0.000    5.366822   28.667145   26.134912
 224 Q     0.6645    0     0.000    4.081808   30.802536   27.778974
 225 Q    -1.3290    0     0.000    5.121158   29.630906   27.401029
 226 Q     0.6645    0     0.000   19.974405    0.188973   22.090899
 227 Q     0.6645    0     0.000   20.144481    2.853486   21.467289
 228 Q    -1.3290    0     0.000   19.331898    1.530678   21.580672
 229 Q     0.6645    0     0.000   21.070446   21.278316   38.777180
 230 Q     0.6645    0     0.000   21.146035   20.409042   36.112666
 231 Q    -1.3290    0     0.000   21.580672   21.372803   37.303194
 232 Q     0.6645    0     0.000    1.058247   19.048439   15.741419
 233 Q     0.6645    0     0.000    0.566918   16.516206   14.172946
 234 Q    -1.3290    0     0.000    0.264562   18.046885   14.702069
 235 Q     0.6645    0     0.000   23.186940   32.011961   14.702069
 236 Q     0.6645    0     0.000   22.487741   29.441933   13.606028
 237 Q    -1.3290    0     0.000   22.355460   30.575769   14.664275
 238 Q     0.6645    0     0.000   14.985528   25.019974   12.963521
 239 Q     0.6645    0     0.000   14.097357   25.964837   10.204521
 240 Q    -1.3290    0     0.000   15.155604   25.567995   11.357254
 241 Q     0.6645    0     0.000   25.832556   35.942591   14.588686
 242 Q     0.6645    0     0.000   27.155365   33.410358   13.946179
 243 Q    -1.3290    0     0.000   26.078221   34.355221   14.664275
 244 Q     0.6645    0     0.000   30.953714    9.373042   23.564885
 245 Q     0.6645    0     0.000   32.975721    8.806124   21.486186
 246 Q    -1.3290    0     0.000   31.690707    9.505322   22.166488
 247 Q     0.6645    0     0.000   21.240522   42.121996   16.213850
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 498 Q    -1.3290    0     0.000   32.219831    8.522665    7.162062
 499 Q     0.6645    0     0.000   17.801220    8.182514    8.239206
 500 Q     0.6645    0     0.000   17.461069    8.182514    5.404617
 501 Q    -1.3290    0     0.000   17.876809    8.825021    6.746322
 502 Q     0.6645    0     0.000   16.572898   17.272097   38.115776
 503 Q     0.6645    0     0.000   19.086234   16.346131   36.547303
 504 Q    -1.3290    0     0.000   17.933501   16.346131   37.737831
 505 Q     0.6645    0     0.000   33.410358   24.490851   25.549097
 506 Q     0.6645    0     0.000   35.413468   26.172707   26.815214
 507 Q    -1.3290    0     0.000   33.939481   25.549097   26.626241
 508 Q     0.6645    0     0.000   20.314556    9.259658   14.815453
 509 Q     0.6645    0     0.000   18.160268    8.730535   16.667385
 510 Q    -1.3290    0     0.000   18.953953    8.560459   15.287884
 511 Q     0.6645    0     0.000   26.569549   28.931707   36.471714
 512 Q     0.6645    0     0.000   27.041981   30.349002   38.928358
 513 Q    -1.3290    0     0.000   27.212056   30.065543   37.416577
 514 Q     0.6645    0     0.000   29.271858   32.635570   21.731851
 515 Q     0.6645    0     0.000   31.974166   31.331659   22.109796
 516 Q    -1.3290    0     0.000   30.537974   31.955269   22.563330
 517 Q     0.6645    0     0.000   22.960173    8.447076   34.052865
 518 Q     0.6645    0     0.000   24.131803    8.749432   31.426146
 519 Q    -1.3290    0     0.000   23.886138    7.974644   32.843440
 520 Q     0.6645    0     0.000   24.434159   38.626002   21.523981
 521 Q     0.6645    0     0.000   22.638919   38.682694   19.483076
 522 Q    -1.3290    0     0.000   23.168042   38.059084   20.786987
 523 Q     0.6645    0     0.000    4.327473   13.889487   20.635809
 524 Q     0.6645    0     0.000    6.859706   12.585576   19.766535
 525 Q    -1.3290    0     0.000    5.366822   13.114699   19.596460
 526 Q     0.6645    0     0.000    2.645617   16.213850   23.678268
 527 Q     0.6645    0     0.000    1.417295   13.719412   24.018419
 528 Q    -1.3290    0     0.000    2.097596   14.815453   23.168042
 529 Q     0.6645    0     0.000   17.876809   22.374357    5.801459
 530 Q     0.6645    0     0.000   17.725631   24.490851    7.785672
 531 Q    -1.3290    0     0.000   18.198063   23.772755    6.425069
 532 Q     0.6645    0     0.000   14.248535    4.232987   24.301878
 533 Q     0.6645    0     0.000   16.138261    2.022007   23.602679
 534 Q    -1.3290    0     0.000   15.098912    2.872384   24.528645
 535 Q     0.6645    0     0.000   15.250090   30.934817   38.304749
 536 Q     0.6645    0     0.000   12.434398   31.029303   37.737831
 537 Q    -1.3290    0     0.000   13.983973   31.388351   37.454372
 538 Q     0.6645    0     0.000   29.612009   40.118886   11.678508
 539 Q     0.6645    0     0.000   30.519077   42.556633   12.547782
 540 Q    -1.3290    0     0.000   30.500180   40.969263   12.547782
 541 Q     0.6645    0     0.000   27.722282   39.873221   15.401268
 542 Q     0.6645    0     0.000   25.265638   41.025954   15.911494
 543 Q    -1.3290    0     0.000   26.116015   39.873221   15.401268
 544 Q     0.6645    0     0.000    5.574692    9.108480   12.887932
 545 Q     0.6645    0     0.000    5.914843   10.998206   10.733644
 546 Q    -1.3290    0     0.000    5.461309   10.544672   12.150939
 547 Q     0.6645    0     0.000   24.868796   23.867241   11.243870
 548 Q     0.6645    0     0.000   23.394810   24.226289   13.549336
 549 Q    -1.3290    0     0.000   23.545988   24.094008   11.961966
 550 Q     0.6645    0     0.000   38.077982   17.593350   16.251645
 551 Q     0.6645    0     0.000   37.133119   18.122474   18.878364
 552 Q    -1.3290    0     0.000   37.208708   17.290994   17.536659
 553 Q     0.6645    0     0.000   11.489535   27.892358   15.930391
 554 Q     0.6645    0     0.000    8.787227   27.363234   16.950843
 555 Q    -1.3290    0     0.000   10.015549   27.230954   15.987083
 556 Q     0.6645    0     0.000   15.722521   14.834350    8.484870
 557 Q     0.6645    0     0.000   17.555556   12.736754    7.445521
 558 Q    -1.3290    0     0.000   17.120919   14.210741    7.955747
 559 Q     0.6645    0     0.000   28.043536    4.988877   11.111590
 560 Q     0.6645    0     0.000   30.122235    5.914843   13.152494
 561 Q    -1.3290    0     0.000   29.536419    5.045569   11.867480
 562 Q     0.6645    0     0.000    1.625164   20.352350   24.982179
 563 Q     0.6645    0     0.000    2.759000   20.900371   22.431049
 564 Q    -1.3290    0     0.000    1.625164   20.371248   23.413707
 565 Q     0.6645    0     0.000   24.528645   17.498864   31.293865
 566 Q     0.6645    0     0.000   27.079775   16.138261   31.898577
 567 Q    -1.3290    0     0.000   25.511303   16.440617   32.011961
 568 Q     0.6645    0     0.000   34.411913   19.936611   28.402584
 569 Q     0.6645    0     0.000   32.767851   22.336563   28.837221
 570 Q    -1.3290    0     0.000   33.202488   20.805885   29.045091
 571 Q     0.6645    0     0.000   11.905275   15.760316   33.996173
 572 Q     0.6645    0     0.000    9.278555   17.423275   33.656022
 573 Q    -1.3290    0     0.000   10.639158   16.497309   33.221385
 574 Q     0.6645    0     0.000   19.747638   30.708050    8.333692
 575 Q     0.6645    0     0.000   18.538213   32.049755    5.952637
 576 Q    -1.3290    0     0.000   19.709844   31.709605    7.048678
 577 Q     0.6645    0     0.000    3.325918   22.525536   18.311446
 578 Q     0.6645    0     0.000    2.551130   22.752303   15.590241
 579 Q    -1.3290    0     0.000    2.267671   22.638919   17.120919
 580 Q     0.6645    0     0.000    9.524220   22.846789   26.418371
 581 Q     0.6645    0     0.000    7.558905   23.168042   24.434159
 582 Q    -1.3290    0     0.000    8.050233   22.846789   25.889248
 583 Q     0.6645    0     0.000   13.624925   24.453056   38.720488
 584 Q     0.6645    0     0.000   15.117809   24.793207   41.271619
 585 Q    -1.3290    0     0.000   13.946179   24.207392   40.288961
 586 Q     0.6645    0     0.000   19.709844   38.626002   12.831240
 587 Q     0.6645    0     0.000   18.500419   36.358331   11.678508
 588 Q    -1.3290    0     0.000   19.124028   37.775625   11.584021
 589 Q     0.6645    0     0.000   14.135151   20.579118   38.720488
 590 Q     0.6645    0     0.000   12.434398   18.405933   38.777180
 591 Q    -1.3290    0     0.000   13.587131   19.275207   38.153571
 592 Q     0.6645    0     0.000    8.295898   13.228083   32.748954
 593 Q     0.6645    0     0.000    9.032891   11.451740   30.953714
 594 Q    -1.3290    0     0.000    8.352590   11.829686   32.219831
 595 Q     0.6645    0     0.000   12.509987   10.015549   25.813659
 596 Q     0.6645    0     0.000   12.434398    9.977754   28.667145
 597 Q    -1.3290    0     0.000   12.113145   10.544672   27.287645
 598 Q     0.6645    0     0.000   19.331898   32.541084   39.230715
 599 Q     0.6645    0     0.000   19.010645   29.612009   38.890564
 600 Q    -1.3290    0     0.000   18.764981   31.085995   39.533071
 601 Q     0.6645    0     0.000    6.840809    4.478651   19.861022
 602 Q     0.6645    0     0.000    7.521110    6.084918   22.355460
 603 Q    -1.3290    0     0.000    7.710083    5.480206   20.805885
 604 Q     0.6645    0     0.000   24.056214   28.194714   32.257625
 605 Q     0.6645    0     0.000   25.171152   25.605789   33.126899
 606 Q    -1.3290    0     0.000   24.812104   27.136467   33.278077
 607 Q     0.6645    0     0.000   18.708289   31.804091   13.435953
 608 Q     0.6645    0     0.000   17.045330   31.993063   10.960412
 609 Q    -1.3290    0     0.000   17.631145   32.465495   12.415501
 610 Q     0.6645    0     0.000   39.098434   10.223418   27.401029
 611 Q     0.6645    0     0.000   37.737831    8.125822   25.813659
 612 Q    -1.3290    0     0.000   37.907906    9.165172   27.004186
 613 Q     0.6645    0     0.000   20.238967   10.110035   37.662242
 614 Q     0.6645    0     0.000   22.468844   11.980864   36.963043
 615 Q    -1.3290    0     0.000   21.353905   10.847028   36.641790
 616 Q     0.6645    0     0.000   24.963282   21.486186   31.445043
 617 Q     0.6645    0     0.000   24.188495   21.845234   34.374118
 618 Q    -1.3290    0     0.000   25.019974   22.128693   32.975721
 619 Q     0.6645    0     0.000   18.651597   28.402584    1.795240
 620 Q     0.6645    0     0.000   18.179165   25.756967    3.212534
 621 Q    -1.3290    0     0.000   17.839015   27.060878    2.135391
 622 Q     0.6645    0     0.000   24.906590   12.850138   30.424591
 623 Q     0.6645    0     0.000   23.451501   11.697405   28.308097
 624 Q    -1.3290    0     0.000   24.585337   11.754097   29.328550
 625 Q     0.6645    0     0.000   23.829447    5.272336   22.109796
 626 Q     0.6645    0     0.000   21.675159    6.406172   20.654707
 627 Q    -1.3290    0     0.000   22.695611    5.272336   21.032652
 628 Q     0.6645    0     0.000   37.851214    9.221864   17.706734
 629 Q     0.6645    0     0.000   38.285851    6.689631   16.213850
 630 Q    -1.3290    0     0.000   37.586653    7.691185   17.253200

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.086738238952     0.00000000     0.00000000
 H      1   2   0     1.082774214691   110.72441089     0.00000000
 C      1   2   3     1.508476052180   105.19233643   236.40815069
 H      4   1   2     1.044365836285   104.75751704   119.08339198
 H      4   1   2     1.106074138564   111.36341924   240.36667198
 C      4   1   2     1.520131573253   124.73633609     3.20575355
 H      7   4   1     1.103856874780   109.12623020    56.39345909
 H      7   4   1     1.067941945988   112.58968840   306.22373793
 C      7   4   1     1.488186816230   118.42948733   180.17647609
 H     10   7   4     1.138683450306   113.00283959    37.53988056
 H     10   7   4     1.083697374732   108.54004394   274.76819193
 O     10   7   4     1.380543371285   108.38227906   159.60162575
 H     13  10   7     1.000799680256   110.54148464   170.99314883
 O      1   2   3     1.429860133020   109.18748610   115.97901740
 H     15   1   2     0.980102035504   115.60322868   302.06313279
 O     13  10   7     2.644257929930   153.34321965   347.29364257
 H     17  13  10     1.018331969448    97.30319662   158.30189403
 H     17  13  10     0.945515732286     9.05928501   314.44608562
 O      9   7   4     3.641139931395   140.89587236    73.76966163
 H     20   9   7     0.953362470417    99.18830001   271.97602513
 H     20   9   7     0.985190336940    16.08399410   159.30914811
 O     18  17  13     3.170788545457    87.17746868    74.74280156
 H     23  18  17     0.970206163658    36.14215664   350.18825576
 H     23  18  17     0.947100839404    71.54996402   187.44822647
 O     16  15   1     2.080240370726   152.19240918   101.62095287
 H     26  16  15     0.945357075395   135.70584778    81.61767283
 H     26  16  15     0.992824254337   107.49268081   218.78416007
 O     22  20   9     1.938272426673   134.42712645   112.83098195
 H     29  22  20     1.010989614190    99.03716007   320.83117729
 H     29  22  20     1.000649788887   100.91935525    69.85085071
 O     23  18  17     3.116023106461   141.50405675   359.59138201
 H     32  23  18     0.947100839404    27.79020961     2.98934570
 H     32  23  18     0.941541289589    91.30856455   131.12677042
 O     21  20   9     1.742584287775   161.19121518   120.60512662
 H     35  21  20     0.943716058992   110.78229432    70.42031815
 H     35  21  20     0.949420876113   136.78284466   271.17853167
 O     23  18  17     2.975231083462   146.16327877   234.29798297
 H     38  23  18     0.989191589127     5.31915217    43.70646867
 H     38  23  18     0.980255068847   102.77697507   333.52579910
 O     27  26  16     2.011690831117   160.18797801   256.93776758
 H     41  27  26     0.983615778645   109.23561461    94.64243235
 H     41  27  26     0.976780425684   134.84964992   244.95953398
 O     30  29  22     1.692512924618   168.24056152   107.70668164
 H     44  30  29     0.985088828482   105.15222962     3.93134946
 H     44  30  29     0.982802116400    82.78888862   265.83101322
 O     18  17  13     1.688401610992   166.12712838   136.19764047
 H     47  18  17     0.999599919968   116.70275856    12.96998491
 H     47  18  17     0.919565114606   129.94274681   157.75956802
 O     28  26  16     2.439221187182   124.48920199   355.95572088
 H     50  28  26     0.998799279135    92.41362083   214.20623746
 H     50  28  26     0.979132268899   147.54070678    94.54016891
 O     29  22  20     2.726407893181   154.11658110   234.11042643
 H     53  29  22     0.962496753241     4.62877143    12.18751111
 H     53  29  22     0.963950206183   108.49735228    81.23212539
 O     23  18  17     2.927746573732    92.37996818    71.43402385
 H     56  23  18     1.005335764807   118.05010755   359.17151309
 H     56  23  18     0.934933152691    12.39937520    68.46378394
 O     11  10   7     2.584995164406   126.66833948   238.10173441
 H     59  11  10     0.980866963456   170.82549121   238.96527271
 H     59  11  10     1.008464178838    82.47484860    68.89569978
 O     59  11  10     2.667302007647    84.75250557   311.07346040
 H     62  59  11     0.964365076099    10.95242979   276.99532094
 H     62  59  11     0.960312449154   120.15453488   309.05856181
 O     20   9   7     2.714148116813   149.61522268   144.94384302
 H     65  20   9     0.993428407083   113.43856721    20.69907930
 H     65  20   9     0.966333275842    31.89003020   300.78840027
 O     22  20   9     2.894788420593    81.56784598   306.80443658
 H     68  22  20     0.996594200264    48.73325279    53.35041498
 H     68  22  20     1.006081507632    55.49039394   231.39991115
 O      8   7   4     2.832419460461   168.56280507    23.14388714
 H     71   8   7     0.962652585308    79.39077218   255.89990577
 H     71   8   7     0.955039266208   174.72141311    13.37297824
 O      5   4   1     2.530395226047   147.56884789     6.18792095
 H     74   5   4     0.973293378175   160.69937000   167.60647567
 H     74   5   4     0.971287804927    75.30895499   254.21651403
 O     55  53  29     2.204450044796   147.59094253   325.58774503
 H     77  55  53     0.975141015443   104.26805862   330.31662850
 H     77  55  53     1.008265837961    74.61187288    73.40201586
 O     27  26  16     2.968181261311    96.65524286    30.32970601
 H     80  27  26     0.961561230500   110.42451934   259.54542428
 H     80  27  26     0.978059302906    66.44600036   359.16083187
 O     82  80  27     1.881621641032   132.81691784   112.06380938
 H     83  82  80     0.968297474953   113.83962726   235.89989588
 H     83  82  80     0.975192288731   102.53984309   125.34169079
 O     85  83  82     2.026844838659   157.59818169   177.64522903
 H     86  85  83     0.960260381355   115.34344178   292.72317430
 H     86  85  83     0.956556323485   130.04511270   152.64721611
 O     25  23  18     2.503916931529   143.69068975   232.09206468
 H     89  25  23     0.966695401872    98.20390067    73.75837559
 H     89  25  23     0.968504001024    96.77297161   330.87617945
 O     13  10   7     3.323010683100   106.04544049    81.69500881
 H     92  13  10     0.998248466064    59.39171716   284.25837292
 H     92  13  10     0.944351629426    62.31477293   167.46091227
 O     59  11  10     2.767562104091    82.62358978   192.75913383
 H     95  59  11     0.955300999685    16.46793769   345.63598107
 H     95  59  11     0.936429388689   121.97516445   336.01231193
 O     31  29  22     1.773161019197   161.11478583   256.97848196
 H     98  31  29     0.986965044974   151.88858117    50.30128328
 H     98  31  29     1.007273547752   102.61589291   266.34319973
 O     70  68  22     1.842878183712   161.58068332   157.28161639
 H    101  70  68     0.987370244640   113.36049715   344.09019526
 H    101  70  68     0.983107318659   144.72546415   173.13099036
 O     57  56  23     2.678264363352   140.79055294   322.16399778
 H    104  57  56     0.983107318659    98.03195766    40.46188704
 H    104  57  56     0.942072184071    81.36314540   300.21638030
 O     64  62  59     1.761987514144   167.80882951   101.73895932
 H    107  64  62     1.005286028949    98.98714288   170.31895422
 H    107  64  62     0.967057392299   138.20763596    37.14819781
 O     61  59  11     1.873125729896   153.53310469   239.01312186
 H    110  61  59     0.974063652951   124.52161079   161.09836096
 H    110  61  59     0.935414346693   119.51881397   293.58406317
 Q     73  71  72     4.811299200840   148.27723309    36.06136742
 Q    113  73  71     1.560096150883    91.12826575   108.82477792
 Q    114 113  73     0.831264097625    24.88969047   313.07929113
 Q    108 107  64     2.245105788153   148.57362470   341.08940670
 Q    116 108 107     1.489731519436    83.46068785   212.94351137
 Q    117 116 108     0.803056660517    26.28935279   324.60236959
 Q     61  59  11     2.680839420778    98.36701191   122.31186951
 Q    119  61  59     1.440312466099    94.97423450   298.13226700
 Q    120 119  61     0.793788384899    28.53721069   286.04939756
 Q     41  27  26     2.157336320558    97.97338430   350.74765488
 Q    122  41  27     1.544830087744   166.38012918   134.99777554
 Q    123 122  41     0.835882766900    25.33516856    33.05832424
 Q    116 108 107     5.262936442710   151.10444803   117.47549176
 Q    125 116 108     1.472005434773    57.69182403   342.37893212
 Q    126 125 116     0.810061726043    25.77281074    93.43767525
 Q    112 110  61     5.280018939360   121.13169485   101.83932584
 Q    128 112 110     1.562465999630    65.89745180   129.64867162
 Q    128 112 110     0.834805366538    46.04889519   143.11535166
 Q     45  44  30     2.859527933069   149.27178800   138.37742976
 Q    131  45  44     1.567354458953    64.44623777   100.40141833
 Q    132 131  45     0.855628424025    24.18119987    58.71102490
 Q     43  41  27     4.937580379093   151.50809122   319.36104484
 Q    134  43  41     1.623114290492    82.11310685    10.41789705
 Q    134  43  41     0.857612966320   100.30764808    20.34383696
 Q     43  41  27     2.083338666660   145.05672326    30.69807538
 Q    137  43  41     1.547546445183    94.04989530   196.28469438
 Q    137  43  41     0.844037913840    70.45753293   191.88910883
 Q     99  98  31     3.785842046362   149.09539684   179.03123858
 Q    140  99  98     1.529248181297    48.96522223   252.57473552
 Q    141 140  99     0.833606621855    26.16101043     6.23594617
 Q    129 128 112     5.900000000000   139.97855318    67.10340795
 Q    143 129 128     1.553512149936   123.07449406   142.96023109
 Q    144 143 129     0.846935652810    25.62653794   178.02910103
 Q     90  89  25     3.840690042167   139.59470911   139.34238475
 Q    146  90  89     1.496495907111    29.41357023   188.79862185
 Q    147 146  90     0.817067928633    25.35004297     6.67064310
 Q     32  23  18     3.702499155976   140.06872939    41.82738934
 Q    149  32  23     1.563009916795    92.49180171     6.61826974
 Q    149  32  23     0.839761871009   115.25621350    11.27377273
 Q    110  61  59     1.908743041900   113.54624961    39.65673996
 Q    152 110  61     1.602498049921   150.99810089    59.55802207
 Q    152 110  61     0.866890996608   174.03065693    75.95424168
 Q     75  74   5     4.541992954640   147.67958429   125.51791205
 Q    155  75  74     1.531633115338    61.72594250    93.85897943
 Q    156 155  75     0.819634064690    23.77973105   170.47264804
 Q     34  32  23     3.167712108131   129.44715361   259.76829386
 Q    158  34  32     1.510827587781   155.40911976   308.44846713
 Q    159 158  34     0.827163828996    26.50012342   121.80910009
 Q    126 125 116     3.122579062250   108.21531520    72.12003385
 Q    161 126 125     1.548483128742    82.69510847   193.75442956
 Q    162 161 126     0.837257427557    22.86562412   255.51112526
 Q     65  20   9     3.692221553482   151.20740407   222.55045640
 Q    164  65  20     1.535057002199    12.38843147    30.81402087
 Q    165 164  65     0.834565755348    23.48330160    85.58419442
 Q    130 128 112     3.559845502266   105.48853272    60.81862731
 Q    167 130 128     1.540551849176    86.41100368    47.76041585
 Q    168 167 130     0.830963296422    24.47621031   146.95870500
 Q    128 112 110     2.698944238031   111.62789280     7.46087242
 Q    170 128 112     1.496596137908    67.11479630   158.94612459
 Q    170 128 112     0.819634064690    47.76308405   179.90489960
 Q    154 152 153     2.150023255688   130.56210313   142.83155124
 Q    173 154 152     1.596276918332   152.50542354    30.42267738
 Q    174 173 154     0.860116271210    23.08935796   222.41110404
 Q    104  57  56     3.068892308309    98.67208349   129.19419256
 Q    176 104  57     1.597779709472   127.65614924   234.83833160
 Q    176 104  57     0.850235261560   131.91881206   202.99707848
 Q     97  95  59     2.820301402333   146.81166886   221.54459127
 Q    179  97  95     1.454544602272   106.10995528    57.70615390
 Q    179  97  95     0.810555365166   133.60077971    55.58295731
 Q     36  35  21     3.857058464685    97.93824081   258.43485889
 Q    182  36  35     1.519144496090    66.03793436   288.74121640
 Q    182  36  35     0.831564790019    50.40857499   310.66910179
 Q    183 182  36     2.117758248715   118.64994690   232.87716138
 Q    185 183 182     1.492179613854    87.72031407   210.73474144
 Q    186 185 183     0.825893455598    25.52475104   312.12108889
 Q    102 101  70     2.720643306279   172.14856747   324.99354091
 Q    188 102 101     1.538343264684    49.51483443   296.61047480
 Q    189 188 102     0.808146026409    24.91559998    40.44547022
 Q     79  77  55     2.088396514075   102.12267617   128.37862342
 Q    191  79  77     1.457875166124   135.78592785   161.09976100
 Q    192 191  79     0.819634064690    27.58406328   224.87213026
 Q    188 102 101     1.993439239104   141.62871536    15.33677965
 Q    194 188 102     1.593894601283    89.76377136   123.24503004
 Q    195 194 188     0.838331676605    24.98169453    49.66188396
 Q    194 188 102     4.054429676292    98.57861049    26.25150712
 Q    197 194 188     1.482733961303   125.73239833   191.57775563
 Q    198 197 194     0.824984848346    26.59571241   261.87039598
 Q    116 108 107     3.667219655270   128.70527983   359.79713510
 Q    200 116 108     1.531176018621   132.48967230   245.54175119
 Q    200 116 108     0.840059521701   108.43499908   234.90052204
 Q    198 197 194     2.343522989006    92.82238231    83.19483767
 Q    203 198 197     1.530686120666    77.97257261   215.95918763
 Q    204 203 198     0.830481787880    26.14901990    75.23121499
 Q     49  47  18     2.179472413223   108.96695920   292.54045461
 Q    206  49  47     1.492581656058   144.01603187   258.85448766
 Q    207 206  49     0.801249024960    26.65830944   102.70678190
 Q     88  86  85     2.180229345734   165.13325728    59.82589403
 Q    209  88  86     1.528594125332    88.86180986   239.88854898
 Q    210 209  88     0.842496290793    25.28011311   322.99498261
 Q     49  47  18     6.045965596991   170.98614857   128.88020368
 Q    212  49  47     1.512415286884   114.33306132   172.92232907
 Q    213 212  49     0.820609529557    25.18731383   276.63463432
 Q    185 183 182     2.605897158370   160.18464244   354.71413639
 Q    215 185 183     1.675171632998    85.48551027   187.50497444
 Q    216 215 185     0.896102672689    21.03423052   211.86227602
 Q    194 188 102     2.395871448972   108.32735118   334.25449800
 Q    218 194 188     1.486001345894    83.84219457   139.74345164
 Q    218 194 188     0.811603351398    57.21227350   143.78507197
 Q    142 141 140     2.226409665807   130.51855605   158.06351184
 Q    221 142 141     1.521216618368   145.00158581   278.63278523
 Q    222 221 142     0.830240928888    25.15469220   148.41605641
 Q     83  82  80     3.846361917449   118.44427354   341.87100699
 Q    224  83  82     1.579936707593   144.91307548   321.09474710
 Q    224  83  82     0.851997652579   130.74876940   295.48715577
 Q    170 128 112     2.737078734710   174.51510693    24.02857155
 Q    227 170 172     1.450896274721    63.90793732   173.88669655
 Q    228 227 170     0.823711114408    28.97773947    19.29530399
 Q    203 198 197     2.213345883499    79.26355015   112.53840535
 Q    230 203 198     1.483677862610    82.36859205   285.60671301
 Q    230 203 198     0.826922003577    68.45942263   260.92785169
 Q    145 144 143     3.351507123668   100.40193820   240.80742700
 Q    233 145 144     1.597529342454    12.93346783   262.65260519
 Q    233 145 144     0.871665073294    35.70719439   279.76331816
 Q    191  79  77     2.775517969677    89.85172861   259.96998441
 Q    236 191  79     1.524106295506   100.97437491    32.84407831
 Q    237 236 191     0.823711114408    27.36865686     0.09524060
 Q    120 119  61     2.475439354943   117.73538569   243.86587279
 Q    239 120 119     1.613226580490    92.62794093   260.32629122
 Q    240 239 120     0.854283325367    24.02094721   286.79911256
 Q    131  45  44     2.362541004935   137.21127281   324.51114320
 Q    242 131  45     1.549580588417    75.93649527   288.46602649
 Q    243 242 131     0.848115558164    24.25626385    46.37441786
 Q    206  49  47     2.254462241866    73.30556246   148.60328555
 Q    245 206  49     1.563617600310    83.88354356    55.81731392
 Q    245 206  49     0.839404550857    80.18787736    33.13272763
 Q    242 131  45     4.163820361159   103.66389305    99.34975131
 Q    248 242 131     1.569362928070   100.56665362   287.15117979
 Q    249 248 242     0.853814968245    24.24078474   342.70966745
 Q    240 239 120     2.532153233910   122.09288611   186.58004881
 Q    251 240 239     1.475770984943    84.17279944   149.33403080
 Q    251 240 239     0.824317899842    73.00192992   122.57352640
 Q    252 251 240     2.582130902956    93.03864793    73.00153312
 Q    254 252 251     1.605397147126   120.71484064    29.23820306
 Q    255 254 252     0.851645466142    23.17538004   245.97956690
 Q    245 206  49     2.115206845677    92.64064876   193.58565841
 Q    257 245 206     1.571941474738    84.20883871    93.72100569
 Q    258 257 245     0.842436941260    22.00392023    40.15052526
 Q    224  83  82     3.981632830887   108.85519958    71.03943912
 Q    260 224  83     1.414991166050    95.41732584    93.36583784
 Q    261 260 224     0.776208734813    29.84107252   358.89976559
 Q    135 134  43     4.958628842735    98.52711982   282.92752048
 Q    263 135 134     1.544117871148    25.52139629    63.83245568
 Q    264 263 135     0.827163828996    23.84683036   349.28421163
 Q    256 255 254     2.158981241234   106.27214230   150.17858103
 Q    266 256 255     1.528332424573   130.86762384   317.94191517
 Q    267 266 256     0.829517932296    26.82020965   141.07113833
 Q     95  59  11     1.788938232584   124.06475619   119.12910460
 Q    269  95  59     1.525844028726   128.03904336   285.60220932
 Q    270 269  95     0.839880943944    25.99277093   158.27786459
 Q     73  71  72     4.703307346963   142.99055899   223.07758166
 Q    272  73  71     1.539415473483    93.07187284   212.53960344
 Q    272  73  71     0.835404093837    88.83771996   236.72795675
 Q    251 240 239     2.531738533103   121.82438114   300.44121454
 Q    275 251 240     1.523745385555    83.02152340    31.13473039
 Q    276 275 251     0.816639455329    26.67613607    47.96075770
 Q    179  97  95     3.855515529731    92.46832962   307.46478463
 Q    278 179  97     1.532514273996    25.32929144    37.16136538
 Q    279 278 179     0.835344240418    24.08786280   292.19813043
 Q    246 245 206     2.115490486861   142.90394559    91.31072843
 Q    281 246 245     1.636245702821    82.57865258    30.72549273
 Q    282 281 246     0.881192374002    22.91109090   297.78718818
 Q    156 155  75     5.151155210242   135.20117514   193.79288116
 Q    284 156 155     1.483509352852    70.51655042   244.93789665
 Q    285 284 156     0.829759001156    26.93730459   334.68564089
 Q    165 164 166     3.719059020774    78.56333863   206.26829776
 Q    287 165 164     1.551031914565    90.51551588   113.04950514
 Q    288 287 165     0.844156383616    24.20546239   143.63268475
 Q    277 276 275     2.108980796499   106.79330035    99.24648583
 Q    290 277 276     1.572609296679   164.54016476    40.14619075
 Q    291 290 277     0.847289796941    23.30969713   210.56661351
 Q     86  85  83     3.084250314096    74.75176886    57.60064576
 Q    293  86  85     1.544117871148    25.48081452   166.22413867
 Q    294 293  86     0.831083629968    22.58226914   156.74942971
 Q     72  71   8     2.411327435252   114.81735467   178.08652842
 Q    296  72  71     1.511323922923    84.62145526   204.97838478
 Q    296  72  71     0.835463942968   107.42859244   192.06456420
 Q    195 194 188     2.513543315720   162.19822232   185.14891019
 Q    299 195 194     1.613195586406    72.48982111   109.98246990
 Q    300 299 195     0.867640478539    22.91672791   333.24803365
 Q    293  86  85     2.057498481166   103.51943514     5.07438161
 Q    302 293  86     1.568215546409    75.28853801   181.71113452
 Q    302 293  86     0.842674314311    61.53753613   202.79405325
 Q    130 128 112     2.004145703286   100.97777412    28.31839667
 Q    305 130 128     1.499933331852   152.42867853   309.65226122
 Q    306 305 130     0.808331615118    24.78072017   197.27789615
 Q    296  72  71     2.339016887498    97.26762112     6.72409271
 Q    308 296  72     1.566333297865    63.66809073   274.36323616
 Q    309 308 296     0.840832920383    24.61946479    47.39540185
 Q     56  23  18     2.082810601087   107.37210418   142.12639491
 Q    311  56  23     1.650727112517   121.08793311   353.27129252
 Q    311  56  23     0.879886356298   142.70960543     0.29401200
 Q    124 123 122     2.278091306335    85.68418230   129.44342490
 Q    314 124 123     1.461848145328   120.99414072   299.05432455
 Q    315 314 124     0.818596359630    26.86628692   171.70111653
 Q    272  73  71     2.936818005938    54.93299014   350.96242041
 Q    317 272  73     1.581676325928    54.75444855   294.32602660
 Q    318 317 272     0.853580693315    23.81854533   136.05424906
 Q    126 125 116     2.455422570557   108.35522625   285.35767118
 Q    320 126 125     1.463318147226    75.40331935   154.34156273
 Q    320 126 125     0.800187478032    64.40198491   129.05588569
 Q    273 272  73     3.276492026543   141.16033096    61.76475447
 Q    323 273 272     1.532710018236    33.48969083   231.10235435
 Q    323 273 272     0.844452485342    47.06174001   265.60314458
 Q    168 167 130     2.419380085890    90.33973245   301.11869492
 Q    326 168 167     1.573086138773   145.37166463   312.62302374
 Q    326 168 167     0.853990632267   129.51728941   287.16171179
 Q    119  61  59     2.671441558410   131.38058054    77.72336416
 Q    329 119  61     1.631471728226    70.98262211    58.23664660
 Q    329 119  61     0.874699948554    62.12818998    35.94389032
 Q    317 272  73     2.493631889434    86.90421296   151.05333090
 Q    332 317 272     1.495493229674    66.26387802   225.88584324
 Q    332 317 272     0.810123447383    45.89399656   203.67870168
 Q    292 291 290     3.367580733999   111.67396783   119.46954979
 Q    335 292 291     1.537985695642    19.17980798    16.81503227
 Q    336 335 292     0.843326745692    25.50771535   191.78405946
 Q    212  49  47     2.375984006680    59.39879419   319.16020774
 Q    338 212  49     1.537302832886    73.70923646   155.30845374
 Q    338 212  49     0.836002392341    50.07478730   164.77740132
 Q     71   8   7     1.868314748644    81.84015588    43.11771426
 Q    341  71   8     1.525057375970   113.63710473   218.60011527
 Q    341  71   8     0.832105762509   132.64530834   236.32923185
 Q    286 285 284     2.039141976420   132.58290247   234.22694793
 Q    344 286 285     1.631103920662   161.92967710   342.15331456
 Q    344 286 285     0.885155353596   169.81234341    95.37187854
 Q    202 200 116     2.421611034002   108.00199986   314.71819254
 Q    347 202 200     1.559134375222   150.74656021    27.88014039
 Q    347 202 200     0.849529281426   148.10898273    75.28789123
 Q     92  13  10     2.147789561386    92.23552018    34.35326258
 Q    350  92  13     1.482531618550   132.81339508   220.19981806
 Q    351 350  92     0.825227241431    26.34059528   175.84822541
 Q    345 344 286     2.530632332047    89.59467964   299.21326782
 Q    353 345 344     1.479121360809    78.63362706   318.74613062
 Q    353 345 344     0.808084154033    95.68295665   339.18750577
 Q    104  57  56     2.121273202584    58.36846407   152.94227555
 Q    356 104  57     1.614125150043   158.22092306   233.55892834
 Q    357 356 104     0.869252552484    22.88940225    41.03401904
 Q    173 154 152     2.170299518500    78.44598284   347.72922239
 Q    359 173 154     1.556855805783   131.94554403    35.75061077
 Q    360 359 173     0.851234397801    24.98809805   201.63039088
 Q     80  27  26     2.047144352507    60.39497602   111.02438787
 Q    362  80  27     1.546447541949   131.31845179   182.99625701
 Q    363 362  80     0.853111950450    25.35580130   225.99957497
 Q    138 137  43     2.055261540534   107.61282300    41.56621171
 Q    365 138 137     1.693664665747   125.09296898    19.36997003
 Q    365 138 137     0.887411967465   143.99803761    26.88113758
 Q    268 267 266     2.248310476780    79.61470197   242.88254636
 Q    368 268 267     1.575372971712   127.62470969   150.89510192
 Q    368 268 267     0.835822947759   150.85717346   164.64842800
 Q    346 344 345     2.223758080368   104.65216081   221.02548708
 Q    371 346 344     1.509900658984   136.18469272    19.33137052
 Q    372 371 346     0.802745289616    25.23437095   134.81636212
 Q     51  50  28     2.307097743920   170.51129077   283.06629872
 Q    374  51  50     1.529738539751    68.17468457   156.27770730
 Q    374  51  50     0.849058301885    48.15855814   136.67110320
 Q    193 192 191     1.972460392505   123.49089841   219.59428654
 Q    377 193 192     1.506353212231   136.23037923   109.47063250
 Q    378 377 193     0.848587060943    28.20430505   172.77785064
 Q     62  59  11     2.418346542578    86.61382243   225.52923988
 Q    380  62  59     1.508542342793   158.52876988   110.64889778
 Q    381 380  62     0.831023465373    24.94352507    72.20386096
 Q    331 329 119     2.114071900386    82.68954004   224.53952869
 Q    383 331 329     1.478850905264   128.96215027   172.67651610
 Q    383 331 329     0.811788149704   155.58418627   163.59430173
 Q     80  27  26     1.959642824598   129.45920285    76.54571401
 Q    386  80  27     1.550354798103   168.37298513   106.54237175
 Q    387 386  80     0.856387762640    25.99342712   127.52979242
 Q     38  23  18     2.156895917748    85.63336689   243.42831073
 Q    389  38  23     1.533557954562   160.80857529   131.75265007
 Q    389  38  23     0.833666600027   166.24982002    40.53528690
 Q    320 126 125     3.216022387982   135.57333315   308.93678435
 Q    392 320 126     1.604898750700   118.50249347   157.99553906
 Q    392 320 126     0.866429454716   138.66372250   142.00504259
 Q    123 122 124     2.289060942832   142.39196160   225.66320196
 Q    395 123 122     1.507348665704    84.84701639   271.67281909
 Q    396 395 123     0.824621125124    26.90986012     9.66529053
 Q    185 183 182     1.707893439299    92.26269793   103.71441167
 Q    398 185 183     1.456056317592   120.52832634   220.69901720
 Q    398 185 183     0.816394512475   144.98167483   236.60155215
 Q     52  50  28     2.076198449089   133.13827524    66.80398562
 Q    401  52  50     1.587891683963    91.53999358   171.77181985
 Q    402 401  52     0.856679636737    24.62498341    10.62545059
 Q    289 288 287     1.865127341497   105.66789625   238.79646345
 Q    404 289 288     1.493552811252   144.55833929   233.71401012
 Q    404 289 288     0.826317130405   170.00587119   242.35617821
 Q    228 227 170     2.879618030226   118.64393819   264.47119709
 Q    407 228 227     1.496328840864   148.46176368    46.07314131
 Q    408 407 228     0.823346828499    24.68663003   322.87256857
 Q    364 363 362     2.300630348405    81.17827476   212.28290538
 Q    410 364 363     1.508542342793   109.34753796   325.08351153
 Q    410 364 363     0.820731381147   133.67801762   330.76101795
 Q    278 179  97     2.086600105435   113.32224474     8.79995796
 Q    413 278 179     1.542108945568   128.21829430   335.79533671
 Q    413 278 179     0.846699474430   151.53219223   351.21124507
 Q    202 200 116     1.901683464723   102.32489434    48.53460615
 Q    416 202 200     1.561889880881   133.69271989   136.90775647
 Q    416 202 200     0.859883713068   148.34877730   103.67443286
 Q    189 188 102     2.584047213191   122.85708001   124.66419533
 Q    419 189 188     1.599906247253   116.91755216   290.74925801
 Q    420 419 189     0.859360227146    22.81782023   115.14086471
 Q    288 287 165     2.442662481801    97.98201321   308.69223627
 Q    422 288 287     1.580474612261    85.40019719    97.13121378
 Q    422 288 287     0.861278120005    64.68133679   109.95539267
 Q    117 116 108     3.308489081137   153.97506916   182.89387734
 Q    425 117 116     1.566014048468   145.83502475    48.08546088
 Q    425 117 116     0.843623138611   169.29025192    50.87101677
 Q    225 224  83     2.245194869048    84.46901183    74.77306600
 Q    428 225 224     1.591257364476   153.48862079   300.79463503
 Q    428 225 224     0.869770084563   138.60357629   336.54639196
 Q    211 210 209     2.373983993206    92.82285643   209.83197480
 Q    431 211 210     1.470680114777   161.78923615   133.42167978
 Q    432 431 211     0.824984848346    27.18128788   253.38354387
 Q    314 124 123     2.873986777979   105.74203436   101.91046370
 Q    434 314 124     1.570923295390   138.74006993   313.20989625
 Q    435 434 314     0.829095893127    23.60143060    45.05961602
 Q    246 245 206     2.063710250980    94.84247766   225.90871332
 Q    437 246 245     1.469489707347    93.11136284   174.23286337
 Q    438 437 246     0.816333265278    26.68749210   150.06142516
 Q     81  80  27     2.673312551873   155.98807482   138.23758246
 Q    440  81  80     1.514100392973    46.43806355   267.51810961
 Q    441 440  81     0.821340367935    25.14968808    61.87050827
 Q    184 182  36     2.137919549469   109.65228033    98.92783949
 Q    443 184 182     1.588112086724   146.91949156    52.77602735
 Q    444 443 184     0.842021377401    21.69521098   239.39455490
 Q    415 413 278     1.896549498431   106.34473743    94.97899953
 Q    446 415 413     1.490872227926   159.82929221   296.49730314
 Q    447 446 415     0.823893196962    25.55012989   141.98710951
 Q    447 446 415     2.640871068417   100.35354240   298.02840784
 Q    449 447 446     1.568884954355    71.58403087   161.89507508
 Q    450 449 447     0.833366666000    22.13443028   334.16552252
 Q    257 245 206     2.596728711283   102.52436015   293.33145974
 Q    452 257 245     1.600812293806    63.66450417   202.24384374
 Q    453 452 257     0.851528038294    24.07091750    21.18560368
 Q    232 230 203     2.045287265887    93.72230240   243.97383148
 Q    455 232 230     1.487144915602   130.82316358   154.53472502
 Q    455 232 230     0.804798111330   158.13187531   149.99293168
 Q    157 156 155     3.156406184254   104.97271189   252.70391609
 Q    458 157 156     1.588238017427   100.43526987    36.12254644
 Q    459 458 157     0.856387762640    23.66185280   187.27033736
 Q    330 329 119     2.440348335791    79.07298744   116.22177715
 Q    461 330 329     1.558877801497    71.25193363   176.54120159
 Q    461 330 329     0.848881617188    66.00248691   150.67919510
 Q    374  51  50     2.755467292493    96.24201106   312.06106344
 Q    464 374  51     1.681338752304   144.07215213     6.63580085
 Q    465 464 374     0.884251095561    19.44789579    47.66444650
 Q    367 365 138     2.147859399495   123.60417608   212.67975312
 Q    467 367 365     1.445475700245   141.05021906    49.05733896
 Q    467 367 365     0.783709129716   152.13347568   357.43598040
 Q    356 104  57     2.650452791506   127.67283436    43.44950647
 Q    470 356 104     1.514793715329    92.94108126   345.78688050
 Q    471 470 356     0.833426661441    24.94473609    35.65976367
 Q    464 374  51     2.512090762692    62.31803394   172.46126228
 Q    473 464 374     1.576990805300    69.98657613    71.76836854
 Q    474 473 464     0.845044377533    24.64878488   320.73064101
 Q    314 124 123     2.211108319373    71.97310629   147.38457975
 Q    476 314 124     1.513472827638    82.87457524   113.53680202
 Q    476 314 124     0.841546195999    88.57727403   139.22335593
 Q    320 126 125     2.070507184243   100.16457849   344.97408691
 Q    479 320 126     1.650000000000    81.33830657   275.07619672
 Q    480 479 320     0.884194548728    21.27445984   324.53107186
 Q    329 119  61     2.272025528026   146.12152101   249.74577396
 Q    482 329 119     1.610869330517    66.84261230   258.89765770
 Q    482 329 119     0.867525215772    50.74951780   278.21316889
 Q    462 461 330     2.488955604265   133.88804107   345.00488658
 Q    485 462 461     1.552481883952   126.58065001    20.47001416
 Q    485 462 461     0.843445315358   114.84646316    44.80387974
 Q    280 279 278     1.937859644040   108.27447734   113.05046903
 Q    488 280 279     1.442809758769   127.96966905   322.00628241
 Q    488 280 279     0.806721761204   155.22265521   330.00388565
 Q    226 224  83     2.074632497576   104.25681815   256.34849978
 Q    491 226 224     1.610527863776   141.24200877   334.95951960
 Q    491 226 224     0.868562030024   152.54503333   296.61036810
 Q    158  34  32     2.577071981921    52.97424674   227.92283054
 Q    494 158  34     1.586095835692    59.04920121   291.02877144
 Q    494 158  34     0.839761871009    52.34087992   317.98140643
 Q    348 347 202     2.134970725795   126.41032629    64.35164265
 Q    497 348 347     1.516377261766    99.24836168    14.93476139
 Q    498 497 348     0.827888881433    27.06651054   205.30252835
 Q    328 326 168     2.213097376981   114.99553516     3.67879134
 Q    500 328 326     1.510761397442   131.53558914   291.02860671
 Q    501 500 328     0.817373843477    26.55358896   182.87889734
 Q    113  73  71     2.376762503912    97.89634908   321.79204960
 Q    503 113  73     1.642528538565    76.67422852   323.79418371
 Q    504 503 113     0.876926450736    22.13700494   292.06385697
 Q    104  57  56     1.879388198324   135.08182137   220.29871781
 Q    506 104  57     1.537725593206   140.84152943   333.65057225
 Q    506 104  57     0.846699474430   164.47267561   355.43179203
 Q     62  59  11     1.821071113384   106.46480655   129.87648905
 Q    509  62  59     1.529182788289   131.19218330   302.94507416
 Q    510 509  62     0.846994687114    25.50382351   151.75211212
 Q    287 165 164     2.266274475874    53.75842304   276.37600484
 Q    512 287 165     1.521512405470    88.93649499   125.83435659
 Q    513 512 287     0.818901703503    24.91624837   326.41653157
 Q    133 132 131     1.784992997185    98.92704678   153.53011783
 Q    515 133 132     1.600312469488   159.08321928   183.50173826
 Q    516 515 133     0.862612311528    23.44319467   196.05834244
 Q    272  73  71     2.145716663495    70.43775489   101.11209522
 Q    518 272  73     1.530392106618    82.18346552   300.02332648
 Q    518 272  73     0.843919427434    77.13778030   273.31188491
 Q    436 435 434     1.926291774369   115.60494217   154.88340722
 Q    521 436 435     1.438679950510   143.49157324   312.60736181
 Q    522 521 436     0.814493707772    29.37854388   192.18902139
 Q    459 458 157     1.926317730801   117.17539395   328.08141131
 Q    524 459 458     1.575848977536    79.62842593   111.64043591
 Q    525 524 459     0.842970936628    24.33178607    66.35289922
 Q    524 459 458     2.212939221940   119.29612706   325.82549012
 Q    527 524 459     1.482329248177    76.68803191     3.42951641
 Q    528 527 524     0.817618492942    26.92512891   331.84275516
 Q    451 450 449     1.961504524593   107.81452000   224.53412739
 Q    530 451 450     1.537302832886   134.91062851    58.86671994
 Q    530 451 450     0.827888881433   158.79923113    52.53537051
 Q    175 174 173     2.000249984377    83.30086796   247.76161504
 Q    533 175 174     1.582971888569   134.05979346    95.67271657
 Q    533 175 174     0.857496355677   157.20981203    96.94756167
 Q    215 185 183     2.740894014733    63.44317913   357.75726766
 Q    536 215 185     1.520723512017    49.56309045   264.16605584
 Q    536 215 185     0.842021377401    28.60463187   291.05994268
 Q    242 131  45     3.354951564479   128.48354098   194.81074394
 Q    539 242 131     1.451240848378   129.58446671   303.04665317
 Q    539 242 131     0.796868872525   117.29807979   333.92533518
 Q    541 539 242     2.185726423869    81.50482856   339.84996658
 Q    542 541 539     1.461163919620   127.96947927   276.73539908
 Q    543 542 541     0.804673846972    28.83302794   110.35062078
 Q    143 129 128     2.542695420218    26.78378132    28.35307993
 Q    545 143 129     1.527088733506    71.30179279   228.21275566
 Q    546 545 143     0.823225364041    25.12417519    22.67545990
 Q     32  23  18     2.051341024793   118.12113567   300.39420237
 Q    548  32  23     1.460445137621   119.98375860    50.52412349
 Q    548  32  23     0.805481222624   148.39188644    45.19875452
 Q     90  89  25     2.064679151830   147.98740029   290.75715925
 Q    551  90  89     1.503495926167   102.46824479   121.05906809
 Q    552 551  90     0.836241591886    25.99386758     9.49464190
 Q    276 275 251     2.036909423612   165.39199935   347.34572318
 Q    554 276 277     1.553994851986    85.25393582   184.55079915
 Q    555 554 276     0.829156197589    23.08799497    88.28547561
 Q    449 447 446     2.253996450751   152.23757180   243.14112856
 Q    557 449 447     1.573372174662    97.31109582    63.44940947
 Q    558 557 449     0.856854713472    23.38631480    39.97266423
 Q    418 416 202     1.881196427809    98.45709771   182.59973009
 Q    560 418 416     1.617559890700   157.95620401   125.42443408
 Q    561 560 418     0.877553417178    23.59722776   139.57826359
 Q    527 524 459     2.358770866362   145.17984411   208.85496870
 Q    563 527 524     1.505523164883    79.93866644     0.70363508
 Q    563 527 524     0.830060238778    73.66107679    26.62396562
 Q     68  22  20     1.902892535063   135.37815388   296.48101177
 Q    566  68  22     1.563105882530   137.36973606   316.70093989
 Q    567 566  68     0.847407812095    23.30690822   205.32041079
 Q    178 176 104     2.005941175608   100.79032361   329.93753808
 Q    569 178 176     1.556502489558   148.16590510   356.46391178
 Q    570 569 178     0.849176071260    24.42006334   156.52404820
 Q    115 114 113     2.057717181733    98.84124436   218.77779778
 Q    572 115 114     1.654962235219   157.08506513    40.91773958
 Q    572 115 114     0.876983466207   159.16681765   340.38395751
 Q    181 179  97     2.023511798829   135.01609963   227.30608055
 Q    575 181 179     1.581549872751   153.27041398    98.33339322
 Q    575 181 179     0.862380426494   163.35313695    34.97562779
 Q    295 294 293     2.031083454711   127.20581983   117.58068832
 Q    578 295 294     1.502031957050   141.96262891   334.86357210
 Q    579 578 295     0.825953993876    26.30931681   179.30658940
 Q     52  50  28     1.968781348957    86.94011138   188.13845788
 Q    581  52  50     1.487615541731   160.15143327    43.96331268
 Q    581  52  50     0.828733974204   172.33040535   261.95894956
 Q    466 465 464     2.231143204727    82.93664593   117.41078904
 Q    584 466 465     1.574484042472   167.88024329   324.11064252
 Q    584 466 465     0.857146428564   143.84851540   317.28898115
 Q    250 249 248     2.143641761116    97.35798081   214.56484864
 Q    587 250 249     1.490536816050   146.59066310   323.01740599
 Q    588 587 250     0.820914124620    27.96777477   153.36921400
 Q    584 466 465     2.067704040718    79.15263903    12.78191583
 Q    590 584 466     1.460616308275   134.43801446   308.29525059
 Q    590 584 466     0.806349800025   143.26581671   348.40925198
 Q    574 572 115     2.143128554240    97.90845088    14.49940203
 Q    593 574 572     1.392192515423   117.55207678   287.14711943
 Q    594 593 574     0.786447709641    28.20302898   151.38659094
 Q    342 341  71     2.059441671910   144.01758119   207.71755777
 Q    596 342 341     1.510662106495    88.58363113   141.47074472
 Q    597 596 342     0.807341315678    25.42471136    82.46171597
 Q    536 215 185     2.372382768442   109.84190205    95.93181963
 Q    599 536 215     1.569649642436    61.56910688   205.63180780
 Q    599 536 215     0.841724420461    52.19308235   180.35919228
 Q    129 128 112     2.419958677333   131.40427514   201.89504933
 Q    602 129 128     1.610745169169    99.61112098   109.50693707
 Q    602 129 128     0.861684396981    76.48840729   108.18538235
 Q    406 404 405     1.950051281377    78.24783290   227.23722819
 Q    605 406 404     1.560961242312   177.00617911   160.98717547
 Q    606 605 406     0.835822947759    24.73350525   247.62821548
 Q    440  81  80     2.099380861111   109.92809503   189.40200137
 Q    608 440  81     1.581296936062    74.43843489   213.56738438
 Q    608 440  81     0.859651092013    75.05586080   238.21590617
 Q    207 206  49     2.314843407231   151.42728711   318.04466192
 Q    611 207 206     1.567194946393    79.43118116   334.25469835
 Q    612 611 207     0.841130192063    23.97319701   297.59299748
 Q    518 272  73     2.548744789107   105.03198393    91.18659369
 Q    614 518 272     1.584108582137    67.65934629   202.19787362
 Q    615 614 518     0.858487041253    25.51554055    30.16882249
 Q     69  68  22     2.119669785603    78.17749456   262.35531938
 Q    617  69  68     1.614527794744   127.80146542   256.68174972
 Q    618 617  69     0.873899307701    22.98672041   224.59400248
 Q    576 575 181     2.927200027330   107.12637227   321.18464896
 Q    620 576 575     1.607793519081   102.72908518    34.90150864
 Q    620 576 575     0.849352694703   112.42675361    59.25604616
 Q    568 567 566     2.101903898850    87.14234135   113.45513637
 Q    623 568 567     1.489765082152   138.52659142   231.35660016
 Q    624 623 568     0.807774721070    25.61766544   156.10313160
 Q    228 227 170     2.357222942362   123.10768631   195.58597099
 Q    626 228 227     1.500833101980    60.96960197   170.87968670
 Q    626 228 227     0.827586853448    45.64552731   145.48892739
 Q    148 147 146     2.182773465113   132.67026988   159.45228033
 Q    629 148 147     1.572450317180   141.50943498   131.19134727
 Q    630 629 148     0.848704895709    22.85190913   164.31378576

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.053637650879     0.00000000     0.00000000
 H      1   2   0     2.046146730638   110.72441089     0.00000000
 C      1   2   3     2.850606618199   105.19233643   236.40815069
 H      4   1   2     1.973565414203   104.75751704   119.08339198
 H      4   1   2     2.090177205699   111.36341924   240.36667198
 C      4   1   2     2.872632360975   124.73633609     3.20575355
 H      7   4   1     2.085987184381   109.12623020    56.39345909
 H      7   4   1     2.018117804844   112.58968840   306.22373793
 C      7   4   1     2.812265518786   118.42948733   180.17647609
 H     10   7   4     2.151799874306   113.00283959    37.53988056
 H     10   7   4     2.047891250292   108.54004394   274.76819193
 O     10   7   4     2.608848887730   108.38227906   159.60162575
 H     13  10   7     1.891237310599   110.54148464   170.99314883
 O      1   2   3     2.702044061220   109.18748610   115.97901740
 H     15   1   2     1.852124430402   115.60322868   302.06313279
 O     13  10   7     4.996923315018   153.34321965   347.29364257
 H     17  13  10     1.924368535674    97.30319662   158.30189403
 H     17  13  10     1.786765789334     9.05928501   314.44608562
 O      9   7   4     6.880757285622   140.89587236    73.76966163
 H     20   9   7     1.801593975447    99.18830001   271.97602513
 H     20   9   7     1.861739926602    16.08399410   159.30914811
 O     18  17  13     5.991921979488    87.17746868    74.74280156
 H     23  18  17     1.833423942756    36.14215664   350.18825576
 H     23  18  17     1.789761207681    71.54996402   187.44822647
 O     16  15   1     3.931084593400   152.19240918   101.62095287
 H     26  16  15     1.786465971262   135.70584778    81.61767283
 H     26  16  15     1.876165939812   107.49268081   218.78416007
 O     22  20   9     3.662804059343   134.42712645   112.83098195
 H     29  22  20     1.910493495058    99.03716007   320.83117729
 H     29  22  20     1.890954056963   100.91935525    69.85085071
 O     23  18  17     5.888430298182   141.50405675   359.59138201
 H     32  23  18     1.789761207681    27.79020961     2.98934570
 H     32  23  18     1.779255181101    91.30856455   131.12677042
 O     21  20   9     3.293007069169   161.19121518   120.60512662
 H     35  21  20     1.783364899679   110.78229432    70.42031815
 H     35  21  20     1.794145441682   136.78284466   271.17853167
 O     23  18  17     5.622371932873   146.16327877   234.29798297
 H     38  23  18     1.869301197429     5.31915217    43.70646867
 H     38  23  18     1.852413621509   102.77697507   333.52579910
 O     27  26  16     3.801544736931   160.18797801   256.93776758
 H     41  27  26     1.858764442643   109.23561461    94.64243235
 H     41  27  26     1.845847497518   134.84964992   244.95953398
 O     30  29  22     3.198385905651   168.24056152   107.70668164
 H     44  30  29     1.861548103416   105.15222962     3.93134946
 H     44  30  29     1.857226843834    82.78888862   265.83101322
 O     18  17  13     3.190616648846   166.12712838   136.19764047
 H     47  18  17     1.888970092229   116.70275856    12.96998491
 H     47  18  17     1.737726228913   129.94274681   157.75956802
 O     28  26  16     4.609460023833   124.48920199   355.95572088
 H     50  28  26     1.887457100323    92.41362083   214.20623746
 H     50  28  26     1.850291837105   147.54070678    94.54016891
 O     29  22  20     5.152164247473   154.11658110   234.11042643
 H     53  29  22     1.818855268414     4.62877143    12.18751111
 H     53  29  22     1.821601896423   108.49735228    81.23212539
 O     23  18  17     5.532639213880    92.37996818    71.43402385
 H     56  23  18     1.899809268121   118.05010755   359.17151309
 H     56  23  18     1.766767612109    12.39937520    68.46378394
 O     11  10   7     4.884932918237   126.66833948   238.10173441
 H     59  11  10     1.853569934743   170.82549121   238.96527271
 H     59  11  10     1.905721113874    82.47484860    68.89569978
 O     59  11  10     5.040470310912    84.75250557   311.07346040
 H     62  59  11     1.822385886946    10.95242979   276.99532094
 H     62  59  11     1.814727531896   120.15453488   309.05856181
 O     20   9   7     5.128996627675   149.61522268   144.94384302
 H     65  20   9     1.877307623045   113.43856721    20.69907930
 H     65  20   9     1.826105245437    31.89003020   300.78840027
 O     22  20   9     5.470357330567    81.56784598   306.80443658
 H     68  22  20     1.883290105153    48.73325279    53.35041498
 H     68  22  20     1.901218517828    55.49039394   231.39991115
 O      8   7   4     5.352497076661   168.56280507    23.14388714
 H     71   8   7     1.819149748343    79.39077218   255.89990577
 H     71   8   7     1.804762660275   174.72141311    13.37297824
 O      5   4   1     4.781753987810   147.56884789     6.18792095
 H     74   5   4     1.839257932710   160.69937000   167.60647567
 H     74   5   4     1.835467948530    75.30895499   254.21651403
 O     55  53  29     4.165806860574   147.59094253   325.58774503
 H     77  55  53     1.842749461142   104.26805862   330.31662850
 H     77  55  53     1.905346303936    74.61187288    73.40201586
 O     27  26  16     5.609049699715    96.65524286    30.32970601
 H     80  27  26     1.817087386641   110.42451934   259.54542428
 H     80  27  26     1.848264225225    66.44600036   359.16083187
 O     82  80  27     3.555749589210   132.81691784   112.06380938
 H     83  82  80     1.829817043828   113.83962726   235.89989588
 H     83  82  80     1.842846353613   102.53984309   125.34169079
 O     85  83  82     3.830181661018   157.59818169   177.64522903
 H     86  85  83     1.814629138016   115.34344178   292.72317430
 H     86  85  83     1.807629483058   130.04511270   152.64721611
 O     25  23  18     4.731717262679   143.69068975   232.09206468
 H     89  25  23     1.826789564459    98.20390067    73.75837559
 H     89  25  23     1.830207321543    96.77297161   330.87617945
 O     13  10   7     6.279580131155   106.04544049    81.69500881
 H     92  13  10     1.886416214469    59.39171716   284.25837292
 H     92  13  10     1.784565953738    62.31477293   167.46091227
 O     59  11  10     5.229934435351    82.62358978   192.75913383
 H     95  59  11     1.805257264867    16.46793769   345.63598107
 H     95  59  11     1.769595088377   121.97516445   336.01231193
 O     31  29  22     3.350788717627   161.11478583   256.97848196
 H     98  31  29     1.865093638754   151.88858117    50.30128328
 H     98  31  29     1.903471147194   102.61589291   266.34319973
 O     70  68  22     3.482535065393   161.58068332   157.28161639
 H    101  70  68     1.865859355152   113.36049715   344.09019526
 H    101  70  68     1.857803592518   144.72546415   173.13099036
 O     57  56  23     5.061186160976   140.79055294   322.16399778
 H    104  57  56     1.857803592518    98.03195766    40.46188704
 H    104  57  56     1.780258426279    81.36314540   300.21638030
 O     64  62  59     3.329673853121   167.80882951   101.73895932
 H    107  64  62     1.899715280971    98.98714288   170.31895422
 H    107  64  62     1.827473627229   138.20763596    37.14819781
 O     61  59  11     3.539694643906   153.53310469   239.01312186
 H    110  61  59     1.840713541084   124.52161079   161.09836096
 H    110  61  59     1.767676936992   119.51881397   293.58406317
 Q     73  71  72     9.092037837941   148.27723309    36.06136742
 Q    113  73  71     2.948154467754    91.12826575   108.82477792
 Q    114 113  73     1.570861489472    24.88969047   313.07929113
 Q    108 107  64     4.242635081291   148.57362470   341.08940670
 Q    116 108 107     2.815184584804    83.46068785   212.94351137
 Q    117 116 108     1.517557158398    26.28935279   324.60236959
 Q     61  59  11     5.066052314291    98.36701191   122.31186951
 Q    119  61  59     2.721796108200    94.97423450   298.13226700
 Q    120 119  61     1.500042655746    28.53721069   286.04939756
 Q     41  27  26     4.076774824617    97.97338430   350.74765488
 Q    122  41  27     2.919305789278   166.38012918   134.99777554
 Q    123 122  41     1.579589509505    25.33516856    33.05832424
 Q    116 108 107     9.945508536955   151.10444803   117.47549176
 Q    125 116 108     2.781687139364    57.69182403   342.37893212
 Q    126 125 116     1.530794813793    25.77281074    93.43767525
 Q    112 110  61     9.977789777308   121.13169485   101.83932584
 Q    128 112 110     2.952632832864    65.89745180   129.64867162
 Q    128 112 110     1.577553517884    46.04889519   143.11535166
 Q     45  44  30     5.403724665798   149.27178800   138.37742976
 Q    131  45  44     2.961870682202    64.44623777   100.40141833
 Q    132 131  45     1.616903393806    24.18119987    58.71102490
 Q     43  41  27     9.330674680708   151.50809122   319.36104484
 Q    134  43  41     3.067241493084    82.11310685    10.41789705
 Q    134  43  41     1.620653635244   100.30764808    20.34383696
 Q     43  41  27     3.936939524196   145.05672326    30.69807538
 Q    137  43  41     2.924438960920    94.04989530   196.28469438
 Q    137  43  41     1.595000503805    70.45753293   191.88910883
 Q     99  98  31     7.154204653908   149.09539684   179.03123858
 Q    140  99  98     2.889860253448    48.96522223   252.57473552
 Q    141 140  99     1.575288218729    26.16101043     6.23594617
 Q    129 128 112    11.149384190135   139.97855318    67.10340795
 Q    143 129 128     2.935712509099   123.07449406   142.96023109
 Q    144 143 129     1.600476436864    25.62653794   178.02910103
 Q     90  89  25     7.257852344974   139.59470911   139.34238475
 Q    146  90  89     2.827967424974    29.41357023   188.79862185
 Q    147 146  90     1.544034617926    25.35004297     6.67064310
 Q     32  23  18     6.996709415868   140.06872939    41.82738934
 Q    149  32  23     2.953660687346    92.49180171     6.61826974
 Q    149  32  23     1.586919953916   115.25621350    11.27377273
 Q    110  61  59     3.607001609218   113.54624961    39.65673996
 Q    152 110  61     3.028282444493   150.99810089    59.55802207
 Q    152 110  61     1.638186571551   174.03065693    75.95424168
 Q     75  74   5     8.583122786470   147.67958429   125.51791205
 Q    155  75  74     2.894367125633    61.72594250    93.85897943
 Q    156 155  75     1.548883912297    23.77973105   170.47264804
 Q     34  32  23     5.986108355474   129.44715361   259.76829386
 Q    158  34  32     2.855050376479   155.40911976   308.44846713
 Q    159 158  34     1.563113104689    26.50012342   121.80910009
 Q    126 125 116     5.900819259169   108.21531520    72.12003385
 Q    161 126 125     2.926209036321    82.69510847   193.75442956
 Q    162 161 126     1.582187241675    22.86562412   255.51112526
 Q     65  20   9     6.977287561843   151.20740407   222.55045640
 Q    164  65  20     2.900837334114    12.38843147    30.81402087
 Q    165 164  65     1.577100718357    23.48330160    85.58419442
 Q    130 128 112     6.727133078353   105.48853272    60.81862731
 Q    167 130 128     2.911221090049    86.41100368    47.76041585
 Q    168 167 130     1.570293057577    24.47621031   146.95870500
 Q    128 112 110     5.100265460603   111.62789280     7.46087242
 Q    170 128 112     2.828156833730    67.11479630   158.94612459
 Q    170 128 112     1.548883912297    47.76308405   179.90489960
 Q    154 152 153     4.062955134812   130.56210313   142.83155124
 Q    173 154 152     3.016526209548   152.50542354    30.42267738
 Q    174 173 154     1.625384195916    23.08935796   222.41110404
 Q    104  57  56     5.799365997202    98.67208349   129.19419256
 Q    176 104  57     3.019366073238   127.65614924   234.83833160
 Q    176 104  57     1.606711793751   131.91881206   202.99707848
 Q     97  95  59     5.329597265523   146.81166886   221.54459127
 Q    179  97  95     2.748690947868   106.10995528    57.70615390
 Q    179  97  95     1.531727656545   133.60077971    55.58295731
 Q     36  35  21     7.288784180778    97.93824081   258.43485889
 Q    182  36  35     2.870767055464    66.03793436   288.74121640
 Q    182  36  35     1.571429715748    50.40857499   310.66910179
 Q    183 182  36     4.001983107924   118.64994690   232.87716138
 Q    185 183 182     2.819810812803    87.72031407   210.73474144
 Q    186 185 183     1.560712446879    25.52475104   312.12108889
 Q    102 101  70     5.141270756953   172.14856747   324.99354091
 Q    188 102 101     2.907047470216    49.51483443   296.61047480
 Q    189 188 102     1.527174666129    24.91559998    40.44547022
 Q     79  77  55     3.946497470637   102.12267617   128.37862342
 Q    191  79  77     2.754984801419   135.78592785   161.09976100
 Q    192 191  79     1.548883912297    27.58406328   224.87213026
 Q    188 102 101     3.767054226519   141.62871536    15.33677965
 Q    194 188 102     3.012024282761    89.76377136   123.24503004
 Q    195 194 188     1.584217278175    24.98169453    49.66188396
 Q    194 188 102     7.661761717436    98.57861049    26.25150712
 Q    197 194 188     2.801961116326   125.73239833   191.57775563
 Q    198 197 194     1.558995428008    26.59571241   261.87039598
 Q    116 108 107     6.930040821394   128.70527983   359.79713510
 Q    200 116 108     2.893503338022   132.48967230   245.54175119
 Q    200 116 108     1.587482432207   108.43499908   234.90052204
 Q    198 197 194     4.428616637770    92.82238231    83.19483767
 Q    203 198 197     2.892577565053    77.97257261   215.95918763
 Q    204 203 198     1.569383138302    26.14901990    75.23121499
 Q     49  47  18     4.118605977428   108.96695920   292.54045461
 Q    206  49  47     2.820570562464   144.01603187   258.85448766
 Q    207 206  49     1.514141222247    26.65830944   102.70678190
 Q     88  86  85     4.120036372576   165.13325728    59.82589403
 Q    209  88  86     2.888624266799    88.86180986   239.88854898
 Q    210 209  88     1.592087258443    25.28011311   322.99498261
 Q     49  47  18    11.425219193423   170.98614857   128.88020368
 Q    212  49  47     2.858050692966   114.33306132   172.92232907
 Q    213 212  49     1.550727273749    25.18731383   276.63463432
 Q    185 183 182     4.924431962483   160.18464244   354.71413639
 Q    215 185 183     3.165615613679    85.48551027   187.50497444
 Q    216 215 185     1.693388639257    21.03423052   211.86227602
 Q    194 188 102     4.527540890638   108.32735118   334.25449800
 Q    218 194 188     2.808135578379    83.84219457   139.74345164
 Q    218 194 188     1.533708063514    57.21227350   143.78507197
 Q    142 141 140     4.207304530291   130.51855605   158.06351184
 Q    221 142 141     2.874682799086   145.00158581   278.63278523
 Q    222 221 142     1.568927980770    25.15469220   148.41605641
 Q     83  82  80     7.268570635922   118.44427354   341.87100699
 Q    224  83  82     2.985647686280   144.91307548   321.09474710
 Q    224  83  82     1.610042230118   130.74876940   295.48715577
 Q    170 128 112     5.172329215581   174.51510693    24.02857155
 Q    227 170 172     2.741796607950    63.90793732   173.88669655
 Q    228 227 170     1.556588419699    28.97773947    19.29530399
 Q    203 198 197     4.182617559454    79.26355015   112.53840535
 Q    230 203 198     2.803744831295    82.36859205   285.60671301
 Q    230 203 198     1.562656120874    68.45942263   260.92785169
 Q    145 144 143     6.333430599619   100.40193820   240.80742700
 Q    233 145 144     3.018892948140    12.93346783   262.65260519
 Q    233 145 144     1.647208269029    35.70719439   279.76331816
 Q    191  79  77     5.244968842467    89.85172861   259.96998441
 Q    236 191  79     2.880143497491   100.97437491    32.84407831
 Q    237 236 191     1.556588419699    27.36865686     0.09524060
 Q    120 119  61     4.677902441973   117.73538569   243.86587279
 Q    239 120 119     3.048556429089    92.62794093   260.32629122
 Q    240 239 120     1.614361525719    24.02094721   286.79911256
 Q    131  45  44     4.464555479487   137.21127281   324.51114320
 Q    242 131  45     2.928282934549    75.93649527   288.46602649
 Q    243 242 131     1.602706134848    24.25626385    46.37441786
 Q    206  49  47     4.260316216393    73.30556246   148.60328555
 Q    245 206  49     2.954809042766    83.88354356    55.81731392
 Q    245 206  49     1.586244716688    80.18787736    33.13272763
 Q    242 131  45     7.868480153435   103.66389305    99.34975131
 Q    248 242 131     2.965666138781   100.56665362   287.15117979
 Q    249 248 242     1.613476459027    24.24078474   342.70966745
 Q    240 239 120     4.785076141213   122.09288611   186.58004881
 Q    251 240 239     2.788802997930    84.17279944   149.33403080
 Q    251 240 239     1.557735077991    73.00192992   122.57352640
 Q    252 251 240     4.879520248521    93.03864793    73.00153312
 Q    254 252 251     3.033760944246   120.71484064    29.23820306
 Q    255 254 252     1.609376694204    23.17538004   245.97956690
 Q    245 206  49     3.997161654925    92.64064876   193.58565841
 Q    257 245 206     2.970538885806    84.20883871    93.72100569
 Q    258 257 245     1.591975104080    22.00392023    40.15052526
 Q    224  83  82     7.524195616207   108.85519958    71.03943912
 Q    260 224  83     2.673945785753    95.41732584    93.36583784
 Q    261 260 224     1.466821931554    29.84107252   358.89976559
 Q    135 134  43     9.370450512531    98.52711982   282.92752048
 Q    263 135 134     2.917959894964    25.52139629    63.83245568
 Q    264 263 135     1.563113104689    23.84683036   349.28421163
 Q    256 255 254     4.079883274206   106.27214230   150.17858103
 Q    266 256 255     2.888129724034   130.86762384   317.94191517
 Q    267 266 256     1.567561715215    26.82020965   141.07113833
 Q     95  59  11     3.380603330084   124.06475619   119.12910460
 Q    269  95  59     2.883427337372   128.03904336   285.60220932
 Q    270 269  95     1.587144969153    25.99277093   158.27786459
 Q     73  71  72     8.887962809421   142.99055899   223.07758166
 Q    272  73  71     2.909073651204    93.07187284   212.53960344
 Q    272  73  71     1.578684948509    88.83771996   236.72795675
 Q    251 240 239     4.784292470261   121.82438114   300.44121454
 Q    275 251 240     2.879461476525    83.02152340    31.13473039
 Q    276 275 251     1.543224920726    26.67613607    47.96075770
 Q    179  97  95     7.285868456273    92.46832962   307.46478463
 Q    278 179  97     2.896032274177    25.32929144    37.16136538
 Q    279 278 179     1.578571841939    24.08786280   292.19813043
 Q    246 245 206     3.997697659083   142.90394559    91.31072843
 Q    281 246 245     3.092056266137    82.57865258    30.72549273
 Q    282 281 246     1.665212258164    22.91109090   297.78718818
 Q    156 155  75     9.734272620678   135.20117514   193.79288116
 Q    284 156 155     2.803426394001    70.51655042   244.93789665
 Q    285 284 156     1.568017269342    26.93730459   334.68564089
 Q    165 164 166     7.028003025152    78.56333863   206.26829776
 Q    287 165 164     2.931025543500    90.51551588   113.04950514
 Q    288 287 165     1.595224379236    24.20546239   143.63268475
 Q    277 276 275     3.985396127082   106.79330035    99.24648583
 Q    290 277 276     2.971800886381   164.54016476    40.14619075
 Q    291 290 277     1.601145672284    23.30969713   210.56661351
 Q     86  85  83     5.828388422102    74.75176886    57.60064576
 Q    293  86  85     2.917959894964    25.48081452   166.22413867
 Q    294 293  86     1.570520455024    22.58226914   156.74942971
 Q     72  71   8     4.556748471837   114.81735467   178.08652842
 Q    296  72  71     2.855988313968    84.62145526   204.97838478
 Q    296  72  71     1.578798046976   107.42859244   192.06456420
 Q    195 194 188     4.749908492459   162.19822232   185.14891019
 Q    299 195 194     3.048497858758    72.48982111   109.98246990
 Q    300 299 195     1.639602887144    22.91672791   333.24803365
 Q    293  86  85     3.888108650362   103.51943514     5.07438161
 Q    302 293  86     2.963497901671    75.28853801   181.71113452
 Q    302 293  86     1.592423674138    61.53753613   202.79405325
 Q    130 128 112     3.787286511686   100.97777412    28.31839667
 Q    305 130 128     2.834463216340   152.42867853   309.65226122
 Q    306 305 130     1.527525377964    24.78072017   197.27789615
 Q    296  72  71     4.420101339988    97.26762112     6.72409271
 Q    308 296  72     2.959940967406    63.66809073   274.36323616
 Q    309 308 296     1.588943943909    24.61946479    47.39540185
 Q     56  23  18     3.935941624882   107.37210418   142.12639491
 Q    311  56  23     3.119422164496   121.08793311   353.27129252
 Q    311  56  23     1.662744242378   142.70960543     0.29401200
 Q    124 123 122     4.304968677040    85.68418230   129.44342490
 Q    314 124 123     2.762492644051   120.99414072   299.05432455
 Q    315 314 124     1.546922933926    26.86628692   171.70111653
 Q    272  73  71     5.549781736391    54.93299014   350.96242041
 Q    317 272  73     2.988935088510    54.75444855   294.32602660
 Q    318 317 272     1.613033743568    23.81854533   136.05424906
 Q    126 125 116     4.640076201401   108.35522625   285.35767118
 Q    320 126 125     2.765270545054    75.40331935   154.34156273
 Q    320 126 125     1.512135189275    64.40198491   129.05588569
 Q    273 272  73     6.191672610143   141.16033096    61.76475447
 Q    323 273 272     2.896402177183    33.48969083   231.10235435
 Q    323 273 272     1.595783930405    47.06174001   265.60314458
 Q    168 167 130     4.571965776195    90.33973245   301.11869492
 Q    326 168 167     2.972701987349   145.37166463   312.62302374
 Q    326 168 167     1.613808415919   129.51728941   287.16171179
 Q    119  61  59     5.048292928171   131.38058054    77.72336416
 Q    329 119  61     3.083034761582    70.98262211    58.23664660
 Q    329 119  61     1.652943352122    62.12818998    35.94389032
 Q    317 272  73     4.712281349842    86.90421296   151.05333090
 Q    332 317 272     2.826072639217    66.26387802   225.88584324
 Q    332 317 272     1.530911450222    45.89399656   203.67870168
 Q    292 291 290     6.363805321127   111.67396783   119.46954979
 Q    335 292 291     2.906371762652    19.17980798    16.81503227
 Q    336 335 292     1.593656590770    25.50771535   191.78405946
 Q    212  49  47     4.489959071202    59.39879419   319.16020774
 Q    338 212  49     2.905081339056    73.70923646   155.30845374
 Q    338 212  49     1.579815568828    50.07478730   164.77740132
 Q     71   8   7     3.530603206903    81.84015588    43.11771426
 Q    341  71   8     2.881940779100   113.63710473   218.60011527
 Q    341  71   8     1.572452005599   132.64530834   236.32923185
 Q    286 285 284     3.853419883618   132.58290247   234.22694793
 Q    344 286 285     3.082339706017   161.92967710   342.15331456
 Q    344 286 285     1.672701204271   169.81234341    95.37187854
 Q    202 200 116     4.576181657146   108.00199986   314.71819254
 Q    347 202 200     2.946336975153   150.74656021    27.88014039
 Q    347 202 200     1.605377684642   148.10898273    75.28789123
 Q     92  13  10     4.058734064315    92.23552018    34.35326258
 Q    350  92  13     2.801578743938   132.81339508   220.19981806
 Q    351 350  92     1.559453484556    26.34059528   175.84822541
 Q    345 344 286     4.782202053215    89.59467964   299.21326782
 Q    353 345 344     2.795134290761    78.63362706   318.74613062
 Q    353 345 344     1.527057744285    95.68295665   339.18750577
 Q    104  57  56     4.008625408109    58.36846407   152.94227555
 Q    356 104  57     3.050254479455   158.22092306   233.55892834
 Q    357 356 104     1.642649265407    22.88940225    41.03401904
 Q    173 154 152     4.101271718546    78.44598284   347.72922239
 Q    359 173 154     2.942031102935   131.94554403    35.75061077
 Q    360 359 173     1.608599887618    24.98809805   201.63039088
 Q     80  27  26     3.868542182841    60.39497602   111.02438787
 Q    362  80  27     2.922362334759   131.31845179   182.99625701
 Q    363 362  80     1.612147947925    25.35580130   225.99957497
 Q    138 137  43     3.883881445191   107.61282300    41.56621171
 Q    365 138 137     3.200562380961   125.09296898    19.36997003
 Q    365 138 137     1.676965586473   143.99803761    26.88113758
 Q    268 267 266     4.248691065141    79.61470197   242.88254636
 Q    368 268 267     2.977023475317   127.62470969   150.89510192
 Q    368 268 267     1.579476467711   150.85717346   164.64842800
 Q    346 344 345     4.202293759989   104.65216081   221.02548708
 Q    371 346 344     2.853298734907   136.18469272    19.33137052
 Q    372 371 346     1.516968752669    25.23437095   134.81636212
 Q     51  50  28     4.359782900196   170.51129077   283.06629872
 Q    374  51  50     2.890786896634    68.17468457   156.27770730
 Q    374  51  50     1.604487662295    48.15855814   136.67110320
 Q    193 192 191     3.727409951841   123.49089841   219.59428654
 Q    377 193 192     2.846595032070   136.23037923   109.47063250
 Q    378 377 193     1.603597145972    28.20430505   172.77785064
 Q     62  59  11     4.570012662388    86.61382243   225.52923988
 Q    380  62  59     2.850731889303   158.52876988   110.64889778
 Q    381 380  62     1.570406760417    24.94352507    72.20386096
 Q    331 329 119     3.995016919147    82.68954004   224.53952869
 Q    383 331 329     2.794623203850   128.96215027   172.67651610
 Q    383 331 329     1.534057281703   155.58418627   163.59430173
 Q     80  27  26     3.703188258795   129.45920285    76.54571401
 Q    386  80  27     2.929745978825   168.37298513   106.54237175
 Q    387 386  80     1.618338335832    25.99342712   127.52979242
 Q     38  23  18     4.075942583917    85.63336689   243.42831073
 Q    389  38  23     2.898004544618   160.80857529   131.75265007
 Q    389  38  23     1.575401561048   166.24982002    40.53528690
 Q    320 126 125     6.077401553845   135.57333315   308.93678435
 Q    392 320 126     3.032819111496   118.50249347   157.99553906
 Q    392 320 126     1.637314383777   138.66372250   142.00504259
 Q    123 122 124     4.325698285808   142.39196160   225.66320196
 Q    395 123 122     2.848476166512    84.84701639   271.67281909
 Q    396 395 123     1.558308090729    26.90986012     9.66529053
 Q    185 183 182     3.227450866196    92.26269793   103.71441167
 Q    398 185 183     2.751547675815   120.52832634   220.69901720
 Q    398 185 183     1.542762045815   144.98167483   236.60155215
 Q     52  50  28     3.923446468450   133.13827524    66.80398562
 Q    401  52  50     3.000680413022    91.53999358   171.77181985
 Q    402 401  52     1.618889897940    24.62498341    10.62545059
 Q    289 288 287     3.524579880318   105.66789625   238.79646345
 Q    404 289 288     2.822405779815   144.55833929   233.71401012
 Q    404 289 288     1.561513076232   170.00587119   242.35617821
 Q    228 227 170     5.441689447428   118.64393819   264.47119709
 Q    407 228 227     2.827651715520   148.46176368    46.07314131
 Q    408 407 228     1.555900019096    24.68663003   322.87256857
 Q    364 363 362     4.347561293872    81.17827476   212.28290538
 Q    410 364 363     2.850731889303   109.34753796   325.08351153
 Q    410 364 363     1.550957539883   133.67801762   330.76101795
 Q    278 179  97     3.943102750283   113.32224474     8.79995796
 Q    413 278 179     2.914163575793   128.21829430   335.79533671
 Q    413 278 179     1.600030124408   151.53219223   351.21124507
 Q    202 200 116     3.593660941733   102.32489434    48.53460615
 Q    416 202 200     2.951544126209   133.69271989   136.90775647
 Q    416 202 200     1.624944724718   148.34877730   103.67443286
 Q    189 188 102     4.883141550053   122.85708001   124.66419533
 Q    419 189 188     3.023384647258   116.91755216   290.74925801
 Q    420 419 189     1.623955479690    22.81782023   115.14086471
 Q    288 287 165     4.615963128209    97.98201321   308.69223627
 Q    422 288 287     2.986664178788    85.40019719    97.13121378
 Q    422 288 287     1.627579771949    64.68133679   109.95539267
 Q    117 116 108     6.252138280417   153.97506916   182.89387734
 Q    425 117 116     2.959337673478   145.83502475    48.08546088
 Q    425 117 116     1.594216692214   169.29025192    50.87101677
 Q    225 224  83     4.242803419786    84.46901183    74.77306600
 Q    428 225 224     3.007040627445   153.48862079   300.79463503
 Q    428 225 224     1.643627259301   138.60357629   336.54639196
 Q    211 210 209     4.486179593473    92.82285643   209.83197480
 Q    431 211 210     2.779182647532   161.78923615   133.42167978
 Q    432 431 211     1.558995428008    27.18128788   253.38354387
 Q    314 124 123     5.431047922892   105.74203436   101.91046370
 Q    434 314 124     2.968614805685   138.74006993   313.20989625
 Q    435 434 314     1.566764176769    23.60143060    45.05961602
 Q    246 245 206     3.899847194118    94.84247766   225.90871332
 Q    437 246 245     2.776933103503    93.11136284   174.23286337
 Q    438 437 246     1.542646305386    26.68749210   150.06142516
 Q     81  80  27     5.051828593414   155.98807482   138.23758246
 Q    440  81  80     2.861235081981    46.43806355   267.51810961
 Q    441 440  81     1.552108358132    25.14968808    61.87050827
 Q    184 182  36     4.040082444852   109.65228033    98.92783949
 Q    443 184 182     3.001096913879   146.91949156    52.77602735
 Q    444 443 184     1.591189802195    21.69521098   239.39455490
 Q    415 413 278     3.583959151461   106.34473743    94.97899953
 Q    446 415 413     2.817340211449   159.82929221   296.49730314
 Q    447 446 415     1.556932505859    25.55012989   141.98710951
 Q    447 446 415     4.990523074303   100.35354240   298.02840784
 Q    449 447 446     2.964762899360    71.58403087   161.89507508
 Q    450 449 447     1.574834767879    22.13443028   334.16552252
 Q    257 245 206     4.907106108415   102.52436015   293.33145974
 Q    452 257 245     3.025096827107    63.66450417   202.24384374
 Q    453 452 257     1.609154787730    24.07091750    21.18560368
 Q    232 230 203     3.865032797723    93.72230240   243.97383148
 Q    455 232 230     2.810296611941   130.82316358   154.53472502
 Q    455 232 230     1.520848023510   158.13187531   149.99293168
 Q    157 156 155     5.964743255656   104.97271189   252.70391609
 Q    458 157 156     3.001334888419   100.43526987    36.12254644
 Q    459 458 157     1.618338335832    23.66185280   187.27033736
 Q    330 329 119     4.611590026016    79.07298744   116.22177715
 Q    461 330 329     2.945852121079    71.25193363   176.54120159
 Q    461 330 329     1.604153776606    66.00248691   150.67919510
 Q    374  51  50     5.207078553790    96.24201106   312.06106344
 Q    464 374  51     3.177269780204   144.07215213     6.63580085
 Q    465 464 374     1.670992404229    19.44789579    47.66444650
 Q    367 365 138     4.058866039215   123.60417608   212.67975312
 Q    467 367 365     2.731553206702   141.05021906    49.05733896
 Q    467 367 365     1.480995623817   152.13347568   357.43598040
 Q    356 104  57     5.008629906833   127.67283436    43.44950647
 Q    470 356 104     2.862545271357    92.94108126   345.78688050
 Q    471 470 356     1.574948142831    24.94473609    35.65976367
 Q    464 374  51     4.747163565040    62.31803394   172.46126228
 Q    473 464 374     2.980080737728    69.98657613    71.76836854
 Q    474 473 464     1.596902444547    24.64878488   320.73064101
 Q    314 124 123     4.178389176050    71.97310629   147.38457975
 Q    476 314 124     2.860049155368    82.87457524   113.53680202
 Q    476 314 124     1.590291839481    88.57727403   139.22335593
 Q    320 126 125     3.912691536535   100.16457849   344.97408691
 Q    479 320 126     3.118048120970    81.33830657   275.07619672
 Q    480 479 320     1.670885546202    21.27445984   324.53107186
 Q    329 119  61     4.293506017246   146.12152101   249.74577396
 Q    482 329 119     3.044101872210    66.84261230   258.89765770
 Q    482 329 119     1.639385072080    50.74951780   278.21316889
 Q    462 461 330     4.703444451549   133.88804107   345.00488658
 Q    485 462 461     2.933765588544   126.58065001    20.47001416
 Q    485 462 461     1.593880654966   114.84646316    44.80387974
 Q    280 279 278     3.662024013214   108.27447734   113.05046903
 Q    488 280 279     2.726515307423   127.96966905   322.00628241
 Q    488 280 279     1.524483194950   155.22265521   330.00388565
 Q    226 224  83     3.920487248952   104.25681815   256.34849978
 Q    491 226 224     3.043456593587   141.24200877   334.95951960
 Q    491 226 224     1.641344367069   152.54503333   296.61036810
 Q    158  34  32     4.869960273232    52.97424674   227.92283054
 Q    494 158  34     2.997286751611    59.04920121   291.02877144
 Q    494 158  34     1.586919953916    52.34087992   317.98140643
 Q    348 347 202     4.034509975691   126.41032629    64.35164265
 Q    497 348 347     2.865537740443    99.24836168    14.93476139
 Q    498 497 348     1.564483255226    27.06651054   205.30252835
 Q    328 326 168     4.182147950193   114.99553516     3.67879134
 Q    500 328 326     2.854925294865   131.53558914   291.02860671
 Q    501 500 328     1.544612713202    26.55358896   182.87889734
 Q    113  73  71     4.491430217766    97.89634908   321.79204960
 Q    503 113  73     3.103929105037    76.67422852   323.79418371
 Q    504 503 113     1.657150831482    22.13700494   292.06385697
 Q    104  57  56     3.551528994156   135.08182137   220.29871781
 Q    506 104  57     2.905880240280   140.84152943   333.65057225
 Q    506 104  57     1.600030124408   164.47267561   355.43179203
 Q     62  59  11     3.441325674690   106.46480655   129.87648905
 Q    509  62  59     2.889736678573   131.19218330   302.94507416
 Q    510 509  62     1.600587995533    25.50382351   151.75211212
 Q    287 165 164     4.282638103699    53.75842304   276.37600484
 Q    512 287 165     2.875241755703    88.93649499   125.83435659
 Q    513 512 287     1.547499950222    24.91624837   326.41653157
 Q    133 132 131     3.373147915647    98.92704678   153.53011783
 Q    515 133 132     3.024152296032   159.08321928   183.50173826
 Q    516 515 133     1.630101028537    23.44319467   196.05834244
 Q    272  73  71     4.054816854997    70.43775489   101.11209522
 Q    518 272  73     2.892021959024    82.18346552   300.02332648
 Q    518 272  73     1.594776596945    77.13778030   273.31188491
 Q    436 435 434     3.640163907582   115.60494217   154.88340722
 Q    521 436 435     2.718711100828   143.49157324   312.60736181
 Q    522 521 436     1.539170045491    29.37854388   192.18902139
 Q    459 458 157     3.640212958131   117.17539395   328.08141131
 Q    524 459 458     2.977922995962    79.62842593   111.64043591
 Q    525 524 459     1.592984209083    24.33178607    66.35289922
 Q    524 459 458     4.181849080479   119.29612706   325.82549012
 Q    527 524 459     2.801196319355    76.68803191     3.42951641
 Q    528 527 524     1.545075033689    26.92512891   331.84275516
 Q    451 450 449     3.706706361929   107.81452000   224.53412739
 Q    530 451 450     2.905081339056   134.91062851    58.86671994
 Q    530 451 450     1.564483255226   158.79923113    52.53537051
 Q    175 174 173     3.779924669853    83.30086796   247.76161504
 Q    533 175 174     2.991383347092   134.05979346    95.67271657
 Q    533 175 174     1.620433273066   157.20981203    96.94756167
 Q    215 185 183     5.179539049950    63.44317913   357.75726766
 Q    536 215 185     2.873750963126    49.56309045   264.16605584
 Q    536 215 185     1.591189802195    28.60463187   291.05994268
 Q    242 131  45     6.339939649436   128.48354098   194.81074394
 Q    539 242 131     2.742447757793   129.58446671   303.04665317
 Q    539 242 131     1.505863933720   117.29807979   333.92533518
 Q    541 539 242     4.130424344788    81.50482856   339.84996658
 Q    542 541 539     2.761199644849   127.96947927   276.73539908
 Q    543 542 541     1.520613197905    28.83302794   110.35062078
 Q    143 129 128     4.804997986189    26.78378132    28.35307993
 Q    545 143 129     2.885779488522    71.30179279   228.21275566
 Q    546 545 143     1.555670484535    25.12417519    22.67545990
 Q     32  23  18     3.876472744137   118.12113567   300.39420237
 Q    548  32  23     2.759841343720   119.98375860    50.52412349
 Q    548  32  23     1.522138916776   148.39188644    45.19875452
 Q     90  89  25     3.901678151375   147.98740029   290.75715925
 Q    551  90  89     2.841195543921   102.46824479   121.05906809
 Q    552 551  90     1.580267590459    25.99386758     9.49464190
 Q    276 275 251     3.849200970230   165.39199935   347.34572318
 Q    554 276 277     2.936624683778    85.25393582   184.55079915
 Q    555 554 276     1.566878135686    23.08799497    88.28547561
 Q    449 447 446     4.259435998751   152.23757180   243.14112856
 Q    557 449 447     2.973242516843    97.31109582    63.44940947
 Q    558 557 449     1.619220745023    23.38631480    39.97266423
 Q    418 416 202     3.554946052669    98.45709771   182.59973009
 Q    560 418 416     3.056745198638   157.95620401   125.42443408
 Q    561 560 418     1.658335626352    23.59722776   139.57826359
 Q    527 524 459     4.457430950097   145.17984411   208.85496870
 Q    563 527 524     2.845026469904    79.93866644     0.70363508
 Q    563 527 524     1.568586525947    73.66107679    26.62396562
 Q     68  22  20     3.595945753553   135.37815388   296.48101177
 Q    566  68  22     2.953842036303   137.36973606   316.70093989
 Q    567 566  68     1.601368688605    23.30690822   205.32041079
 Q    178 176 104     3.790679462655   100.79032361   329.93753808
 Q    569 178 176     2.941363432031   148.16590510   356.46391178
 Q    570 569 178     1.604710214160    24.42006334   156.52404820
 Q    115 114 113     3.888521934540    98.84124436   218.77779778
 Q    572 115 114     3.127425386545   157.08506513    40.91773958
 Q    572 115 114     1.657258575108   159.16681765   340.38395751
 Q    181 179  97     3.823883128545   135.01609963   227.30608055
 Q    575 181 179     2.988696126638   153.27041398    98.33339322
 Q    575 181 179     1.629662829328   163.35313695    34.97562779
 Q    295 294 293     3.838191484542   127.20581983   117.58068832
 Q    578 295 294     2.838429043223   141.96262891   334.86357210
 Q    579 578 295     1.560826847644    26.30931681   179.30658940
 Q     52  50  28     3.720457567100    86.94011138   188.13845788
 Q    581  52  50     2.811185966437   160.15143327    43.96331268
 Q    581  52  50     1.566080249122   172.33040535   261.95894956
 Q    466 465 464     4.216249622494    82.93664593   117.41078904
 Q    584 466 465     2.975343642502   167.88024329   324.11064252
 Q    584 466 465     1.619772006655   143.84851540   317.28898115
 Q    250 249 248     4.050895857746    97.35798081   214.56484864
 Q    587 250 249     2.816706374861   146.59066310   323.01740599
 Q    588 587 250     1.551302874999    27.96777477   153.36921400
 Q    584 466 465     3.907394362959    79.15263903    12.78191583
 Q    590 584 466     2.760164809380   134.43801446   308.29525059
 Q    590 584 466     1.523780290189   143.26581671   348.40925198
 Q    574 572 115     4.049926037301    97.90845088    14.49940203
 Q    593 574 572     2.630862579845   117.55207678   287.14711943
 Q    594 593 574     1.486170789872    28.20302898   151.38659094
 Q    342 341  71     3.891780748695   144.01758119   207.71755777
 Q    596 342 341     2.854737662168    88.58363113   141.47074472
 Q    597 596 342     1.525653983230    25.42471136    82.46171597
 Q    536 215 185     4.483153717189   109.84190205    95.93181963
 Q    599 536 215     2.966207950412    61.56910688   205.63180780
 Q    599 536 215     1.590628634904    52.19308235   180.35919228
 Q    129 128 112     4.573059155566   131.40427514   201.89504933
 Q    602 129 128     3.043867241265    99.61112098   109.50693707
 Q    602 129 128     1.628347524167    76.48840729   108.18538235
 Q    406 404 405     3.685062868905    78.24783290   227.23722819
 Q    605 406 404     2.949789253635   177.00617911   160.98717547
 Q    606 605 406     1.579476467711    24.73350525   247.62821548
 Q    440  81  80     3.967254878296   109.92809503   189.40200137
 Q    608 440  81     2.988218145567    74.43843489   213.56738438
 Q    608 440  81     1.624505134632    75.05586080   238.21590617
 Q    207 206  49     4.374420082579   151.42728711   318.04466192
 Q    611 207 206     2.961569247148    79.43118116   334.25469835
 Q    612 611 207     1.589505705972    23.97319701   297.59299748
 Q    518 272  73     4.816429636671   105.03198393    91.18659369
 Q    614 518 272     2.993531386633    67.65934629   202.19787362
 Q    615 614 518     1.622305397489    25.51554055    30.16882249
 Q     69  68  22     4.005595389138    78.17749456   262.35531938
 Q    617  69  68     3.051015367669   127.80146542   256.68174972
 Q    618 617  69     1.651430360178    22.98672041   224.59400248
 Q    576 575 181     5.531606390860   107.12637227   321.18464896
 Q    620 576 575     3.038289430957   102.72908518    34.90150864
 Q    620 576 575     1.605043984098   112.42675361    59.25604616
 Q    568 567 566     3.972022728647    87.14234135   113.45513637
 Q    623 568 567     2.815248009146   138.52659142   231.35660016
 Q    624 623 568     1.526473000727    25.61766544   156.10313160
 Q    228 227 170     4.454505797661   123.10768631   195.58597099
 Q    626 228 227     2.836163535466    60.96960197   170.87968670
 Q    626 228 227     1.563912505050    45.64552731   145.48892739
 Q    148 147 146     4.124844061453   132.67026988   159.45228033
 Q    629 148 147     2.971500458668   141.50943498   131.19134727
 Q    630 629 148     1.603819821408    22.85190913   164.31378576

---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   2 Type H   : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
 Group   3 Type O   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
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Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
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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
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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
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Atom 182Q    basis set group =>   4
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Atom 185Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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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
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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
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Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
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Atom 239Q    basis set group =>   4
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Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
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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
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Atom 260Q    basis set group =>   4
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Atom 264Q    basis set group =>   4
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Atom 270Q    basis set group =>   4
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Atom 279Q    basis set group =>   4
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Atom 284Q    basis set group =>   4
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Atom 286Q    basis set group =>   4
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Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
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Atom 295Q    basis set group =>   4
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Atom 297Q    basis set group =>   4
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Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
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Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
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Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
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Atom 331Q    basis set group =>   4
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Atom 333Q    basis set group =>   4
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Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
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Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
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Atom 343Q    basis set group =>   4
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Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
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Atom 365Q    basis set group =>   4
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Atom 383Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      33.8700000000      0.0254948632
   2       5.0950000000      0.1903627659
   3       1.1590000000      0.8521620222
 S 1 
   1       0.3258000000      1.0000000000
 S 1 
   1       0.1027000000      1.0000000000
 P 1 
   1       1.4070000000      1.0000000000
 P 1 
   1       0.3880000000      1.0000000000
 D 1 
   1       1.0570000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 8 
   1    8236.0000000000      0.0005424302
   2    1235.0000000000      0.0041964279
   3     280.8000000000      0.0215409141
   4      79.2700000000      0.0836149496
   5      25.5900000000      0.2398716189
   6       8.9970000000      0.4437518201
   7       3.3190000000      0.3535796965
   8       0.3643000000     -0.0091763661
 S 8 
   1    8236.0000000000     -0.0001963922
   2    1235.0000000000     -0.0015259503
   3     280.8000000000     -0.0078904490
   4      79.2700000000     -0.0315148705
   5      25.5900000000     -0.0969100083
   6       8.9970000000     -0.2205415263
   7       3.3190000000     -0.2960691129
   8       0.3643000000      1.0405034329
 S 1 
   1       0.9059000000      1.0000000000
 S 1 
   1       0.1285000000      1.0000000000
 S 1 
   1       0.0440200000      1.0000000000
 P 3 
   1      18.7100000000      0.0394263872
   2       4.1330000000      0.2440889849
   3       1.2000000000      0.8154920089
 P 1 
   1       0.3827000000      1.0000000000
 P 1 
   1       0.1209000000      1.0000000000
 P 1 
   1       0.0356900000      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 D 1 
   1       0.1000000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
 F 1 
   1       0.2680000000      1.0000000000
  end;

 # Basis set for element : O 
 NewGTO O 
 S 8 
   1   15330.0000000000      0.0005201983
   2    2299.0000000000      0.0040233448
   3     522.4000000000      0.0207290833
   4     147.3000000000      0.0810823271
   5      47.5500000000      0.2362263521
   6      16.7600000000      0.4435182094
   7       6.2070000000      0.3586705887
   8       0.6882000000     -0.0083497972
 S 8 
   1   15330.0000000000     -0.0001972360
   2    2299.0000000000     -0.0015350107
   3     522.4000000000     -0.0079511839
   4     147.3000000000     -0.0321134529
   5      47.5500000000     -0.1002696430
   6      16.7600000000     -0.2340471118
   7       6.2070000000     -0.3014109278
   8       0.6882000000      1.0349196495
 S 1 
   1       1.7520000000      1.0000000000
 S 1 
   1       0.2384000000      1.0000000000
 S 1 
   1       0.0737600000      1.0000000000
 P 3 
   1      34.4600000000      0.0411634896
   2       7.7490000000      0.2577628359
   3       2.2800000000      0.8024192744
 P 1 
   1       0.7156000000      1.0000000000
 P 1 
   1       0.2140000000      1.0000000000
 P 1 
   1       0.0597400000      1.0000000000
 D 1 
   1       2.3140000000      1.0000000000
 D 1 
   1       0.6450000000      1.0000000000
 D 1 
   1       0.2140000000      1.0000000000
 F 1 
   1       1.4280000000      1.0000000000
 F 1 
   1       0.5000000000      1.0000000000
  end;

 # Basis set for element : Q 
 NewGTO Q 
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
 Group   3 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   4 Type Q,> :  contracted to  pattern {}

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

-------------------------------------
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 final076.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   3012
Number of shells                            ...   1204
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    282769
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    335037
          la=0 lb=0:  74686 shell pairs
          la=1 lb=0:  81431 shell pairs
          la=1 lb=1:  22295 shell pairs
          la=2 lb=0:  41972 shell pairs
          la=2 lb=1:  24042 shell pairs
          la=2 lb=2:   6310 shell pairs
          la=3 lb=0:  16461 shell pairs
          la=3 lb=1:   9623 shell pairs
          la=3 lb=2:   4940 shell pairs
          la=3 lb=3:   1009 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6104.769451624593 Eh

SHARK setup successfully completed in   9.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 399.7 MB


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

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


General Settings:
 Integral files         IntName         .... final076.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   6104.7694516246 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.246e-06
Time for diagonalization                   ...    1.215 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.473 sec
Total time needed                          ...    2.738 sec

Time for model grid setup =    2.183 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.977188420
     EX              =   -321.116789368
     EC              =    -12.644866733
     EX+EC           =   -333.761656101
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.7 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   476010
Total number of batches                      ...     7615
Average number of points per batch           ...       62
Average number of grid points per atom       ...      754
Time for grid setup =    7.518 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                  ...    60467
Total number of batches                      ...     1171
Average number of points per batch           ...       51
Average number of grid points per atom       ...       96
UseSFitting                                  ... on

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

Total number of grid points                  ...   131546
Total number of batches                      ...     2235
Average number of points per batch           ...       58
Average number of grid points per atom       ...      208
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   280945
Total number of batches                      ...     4566
Average number of points per batch           ...       61
Average number of grid points per atom       ...      445
UseSFitting                                  ... on

Time for X-Grid setup             =   14.716 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.221 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2919.2147169049   0.000000000000 1.98743954  0.00144726  0.4033038 0.7000
  1  -2920.8882723046  -1.673555399666 1.41868763  0.00105068  0.1553849 0.7000
                               ***Turning on DIIS***
  2  -2921.4194191405  -0.531146835972 0.61200285  0.00085083  0.0356996 0.0000
  3  -2922.3785336275  -0.959114486929 1.30002162  0.00092896  0.0947364 0.0000
  4  -2922.5599651298  -0.181431502322 0.29094089  0.00023205  0.0163106 0.0000
  5  -2922.5661707506  -0.006205620872 0.05579417  0.00006345  0.0058237 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  -2922.56659354  -0.0004227936  0.000190  0.000190  0.039481  0.000032
               *** Restarting incremental Fock matrix formation ***
  7  -2922.56666170  -0.0000681599  0.000093  0.000288  0.027413  0.000047
  8  -2922.56666475  -0.0000030446  0.000105  0.000111  0.010011  0.000013
  9  -2922.56667169  -0.0000069378  0.000018  0.000051  0.011664  0.000013
 10  -2922.56667180  -0.0000001111  0.000014  0.000013  0.009731  0.000007
 11  -2922.56667197  -0.0000001726  0.000004  0.000011  0.008710  0.000008
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.259232559 Eh
New exchange energy                            =    -65.259022666 Eh
Exchange energy change after final integration =      0.000209893 Eh
Total energy after final integration           =  -2922.566462094 Eh
Final COS-X integration done in                =   103.146 sec

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

Total Energy       :        -2922.56646209 Eh          -79527.07651 eV

Components:
Nuclear Repulsion  :         6104.76945162 Eh          166119.22212 eV
Electronic Energy  :        -9027.33591372 Eh         -245646.29863 eV
One Electron Energy:       -16310.14884069 Eh         -443821.71342 eV
Two Electron Energy:         7282.81292698 Eh          198175.41479 eV
Max COSX asymmetry :            0.00001754 Eh               0.00048 eV

Virial components:
Potential Energy   :        -5662.16557975 Eh         -154075.35846 eV
Kinetic Energy     :         2739.59911765 Eh           74548.28195 eV
Virial Ratio       :            2.06678617


DFT components:
N(Alpha)           :      185.000143324212 electrons
N(Beta)            :      185.000143324212 electrons
N(Total)           :      370.000286648424 electrons
E(X)               :     -259.947703341992 Eh       
E(C)               :      -15.003775688120 Eh       
E(XC)              :     -274.951479030111 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.7189e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5015e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2242e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1369e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final076.orca.gbw) ****
             **** DENSITY final076.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final076.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final076.orca.gbw) ****
             **** DENSITY final076.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.184806      -522.0451 
   1   2.0000     -19.176042      -521.8066 
   2   2.0000     -19.167977      -521.5872 
   3   2.0000     -19.166023      -521.5340 
   4   2.0000     -19.159734      -521.3629 
   5   2.0000     -19.157976      -521.3150 
   6   2.0000     -19.156568      -521.2767 
   7   2.0000     -19.149874      -521.0946 
   8   2.0000     -19.148631      -521.0607 
   9   2.0000     -19.148114      -521.0467 
  10   2.0000     -19.146895      -521.0135 
  11   2.0000     -19.143941      -520.9331 
  12   2.0000     -19.141557      -520.8683 
  13   2.0000     -19.139181      -520.8036 
  14   2.0000     -19.138644      -520.7890 
  15   2.0000     -19.138494      -520.7849 
  16   2.0000     -19.134413      -520.6739 
  17   2.0000     -19.133785      -520.6568 
  18   2.0000     -19.133601      -520.6517 
  19   2.0000     -19.122801      -520.3579 
  20   2.0000     -19.120139      -520.2854 
  21   2.0000     -19.120034      -520.2826 
  22   2.0000     -19.119393      -520.2651 
  23   2.0000     -19.118164      -520.2317 
  24   2.0000     -19.116377      -520.1831 
  25   2.0000     -19.109420      -519.9938 
  26   2.0000     -19.109327      -519.9912 
  27   2.0000     -19.105289      -519.8813 
  28   2.0000     -19.104265      -519.8535 
  29   2.0000     -19.101627      -519.7817 
  30   2.0000     -19.097748      -519.6761 
  31   2.0000     -19.095518      -519.6155 
  32   2.0000     -19.094834      -519.5969 
  33   2.0000     -19.094761      -519.5948 
  34   2.0000     -10.210494      -277.8417 
  35   2.0000     -10.208287      -277.7816 
  36   2.0000     -10.151110      -276.2257 
  37   2.0000     -10.145705      -276.0787 
  38   2.0000      -1.072428       -29.1822 
  39   2.0000      -1.055949       -28.7338 
  40   2.0000      -1.050550       -28.5869 
  41   2.0000      -1.050357       -28.5817 
  42   2.0000      -1.048662       -28.5355 
  43   2.0000      -1.039009       -28.2729 
  44   2.0000      -1.038487       -28.2587 
  45   2.0000      -1.032139       -28.0859 
  46   2.0000      -1.030929       -28.0530 
  47   2.0000      -1.027425       -27.9577 
  48   2.0000      -1.023210       -27.8430 
  49   2.0000      -1.022450       -27.8223 
  50   2.0000      -1.020941       -27.7812 
  51   2.0000      -1.020648       -27.7732 
  52   2.0000      -1.019696       -27.7474 
  53   2.0000      -1.015955       -27.6455 
  54   2.0000      -1.015571       -27.6351 
  55   2.0000      -1.014023       -27.5930 
  56   2.0000      -1.013188       -27.5702 
  57   2.0000      -1.008718       -27.4486 
  58   2.0000      -1.007342       -27.4112 
  59   2.0000      -1.000392       -27.2220 
  60   2.0000      -0.997857       -27.1531 
  61   2.0000      -0.996484       -27.1157 
  62   2.0000      -0.995052       -27.0768 
  63   2.0000      -0.990927       -26.9645 
  64   2.0000      -0.988402       -26.8958 
  65   2.0000      -0.986969       -26.8568 
  66   2.0000      -0.986443       -26.8425 
  67   2.0000      -0.982092       -26.7241 
  68   2.0000      -0.981161       -26.6988 
  69   2.0000      -0.980381       -26.6775 
  70   2.0000      -0.973307       -26.4850 
  71   2.0000      -0.966455       -26.2986 
  72   2.0000      -0.789622       -21.4867 
  73   2.0000      -0.718783       -19.5591 
  74   2.0000      -0.631127       -17.1738 
  75   2.0000      -0.587932       -15.9984 
  76   2.0000      -0.578378       -15.7385 
  77   2.0000      -0.577395       -15.7117 
  78   2.0000      -0.560957       -15.2644 
  79   2.0000      -0.557355       -15.1664 
  80   2.0000      -0.556566       -15.1449 
  81   2.0000      -0.555964       -15.1286 
  82   2.0000      -0.555514       -15.1163 
  83   2.0000      -0.551923       -15.0186 
  84   2.0000      -0.551120       -14.9967 
  85   2.0000      -0.540533       -14.7087 
  86   2.0000      -0.539953       -14.6929 
  87   2.0000      -0.539179       -14.6718 
  88   2.0000      -0.537595       -14.6287 
  89   2.0000      -0.536078       -14.5874 
  90   2.0000      -0.529322       -14.4036 
  91   2.0000      -0.529094       -14.3974 
  92   2.0000      -0.527360       -14.3502 
  93   2.0000      -0.525419       -14.2974 
  94   2.0000      -0.524385       -14.2692 
  95   2.0000      -0.523230       -14.2378 
  96   2.0000      -0.520393       -14.1606 
  97   2.0000      -0.519652       -14.1404 
  98   2.0000      -0.518169       -14.1001 
  99   2.0000      -0.516697       -14.0600 
 100   2.0000      -0.514973       -14.0131 
 101   2.0000      -0.514169       -13.9913 
 102   2.0000      -0.513549       -13.9744 
 103   2.0000      -0.510916       -13.9027 
 104   2.0000      -0.509431       -13.8623 
 105   2.0000      -0.508411       -13.8346 
 106   2.0000      -0.506896       -13.7933 
 107   2.0000      -0.506193       -13.7742 
 108   2.0000      -0.503163       -13.6918 
 109   2.0000      -0.502334       -13.6692 
 110   2.0000      -0.476482       -12.9657 
 111   2.0000      -0.474009       -12.8984 
 112   2.0000      -0.460505       -12.5310 
 113   2.0000      -0.453646       -12.3443 
 114   2.0000      -0.443904       -12.0793 
 115   2.0000      -0.441672       -12.0185 
 116   2.0000      -0.438324       -11.9274 
 117   2.0000      -0.437360       -11.9012 
 118   2.0000      -0.434810       -11.8318 
 119   2.0000      -0.426271       -11.5994 
 120   2.0000      -0.423120       -11.5137 
 121   2.0000      -0.421185       -11.4610 
 122   2.0000      -0.420033       -11.4297 
 123   2.0000      -0.418323       -11.3831 
 124   2.0000      -0.414236       -11.2719 
 125   2.0000      -0.411949       -11.2097 
 126   2.0000      -0.408963       -11.1285 
 127   2.0000      -0.408021       -11.1028 
 128   2.0000      -0.404220       -10.9994 
 129   2.0000      -0.403281       -10.9738 
 130   2.0000      -0.402083       -10.9412 
 131   2.0000      -0.398638       -10.8475 
 132   2.0000      -0.397360       -10.8127 
 133   2.0000      -0.394562       -10.7366 
 134   2.0000      -0.391828       -10.6622 
 135   2.0000      -0.388772       -10.5790 
 136   2.0000      -0.384916       -10.4741 
 137   2.0000      -0.383874       -10.4457 
 138   2.0000      -0.380190       -10.3455 
 139   2.0000      -0.378084       -10.2882 
 140   2.0000      -0.376949       -10.2573 
 141   2.0000      -0.375067       -10.2061 
 142   2.0000      -0.374464       -10.1897 
 143   2.0000      -0.373198       -10.1552 
 144   2.0000      -0.371153       -10.0996 
 145   2.0000      -0.364704        -9.9241 
 146   2.0000      -0.363259        -9.8848 
 147   2.0000      -0.360575        -9.8118 
 148   2.0000      -0.359850        -9.7920 
 149   2.0000      -0.356400        -9.6981 
 150   2.0000      -0.355672        -9.6783 
 151   2.0000      -0.354730        -9.6527 
 152   2.0000      -0.349073        -9.4987 
 153   2.0000      -0.343362        -9.3434 
 154   2.0000      -0.340379        -9.2622 
 155   2.0000      -0.339661        -9.2427 
 156   2.0000      -0.338606        -9.2140 
 157   2.0000      -0.335124        -9.1192 
 158   2.0000      -0.334518        -9.1027 
 159   2.0000      -0.332422        -9.0457 
 160   2.0000      -0.331801        -9.0288 
 161   2.0000      -0.329655        -8.9704 
 162   2.0000      -0.327626        -8.9152 
 163   2.0000      -0.327190        -8.9033 
 164   2.0000      -0.325857        -8.8670 
 165   2.0000      -0.323784        -8.8106 
 166   2.0000      -0.322191        -8.7673 
 167   2.0000      -0.317758        -8.6466 
 168   2.0000      -0.316416        -8.6101 
 169   2.0000      -0.312352        -8.4995 
 170   2.0000      -0.311927        -8.4880 
 171   2.0000      -0.309749        -8.4287 
 172   2.0000      -0.308272        -8.3885 
 173   2.0000      -0.306857        -8.3500 
 174   2.0000      -0.303811        -8.2671 
 175   2.0000      -0.300264        -8.1706 
 176   2.0000      -0.296856        -8.0779 
 177   2.0000      -0.295728        -8.0472 
 178   2.0000      -0.294954        -8.0261 
 179   2.0000      -0.293867        -7.9965 
 180   2.0000      -0.293135        -7.9766 
 181   2.0000      -0.287671        -7.8279 
 182   2.0000      -0.281602        -7.6628 
 183   2.0000      -0.278323        -7.5735 
 184   2.0000      -0.269913        -7.3447 
 185   0.0000      -0.045336        -1.2337 
 186   0.0000      -0.020852        -0.5674 
 187   0.0000      -0.016243        -0.4420 
 188   0.0000      -0.006404        -0.1743 
 189   0.0000      -0.003968        -0.1080 
 190   0.0000       0.001009         0.0274 
 191   0.0000       0.010351         0.2817 
 192   0.0000       0.014790         0.4024 
 193   0.0000       0.019234         0.5234 
 194   0.0000       0.022262         0.6058 
 195   0.0000       0.028646         0.7795 
 196   0.0000       0.029837         0.8119 
 197   0.0000       0.037587         1.0228 
 198   0.0000       0.040683         1.1070 
 199   0.0000       0.042591         1.1590 
 200   0.0000       0.045894         1.2488 
 201   0.0000       0.049758         1.3540 
 202   0.0000       0.053810         1.4643 
 203   0.0000       0.055591         1.5127 
 204   0.0000       0.059384         1.6159 
 205   0.0000       0.059913         1.6303 
 206   0.0000       0.062372         1.6972 
 207   0.0000       0.069626         1.8946 
 208   0.0000       0.070555         1.9199 
 209   0.0000       0.071930         1.9573 
 210   0.0000       0.073611         2.0030 
 211   0.0000       0.076192         2.0733 
 212   0.0000       0.078955         2.1485 
 213   0.0000       0.081196         2.2094 
 214   0.0000       0.083133         2.2622 
 215   0.0000       0.086470         2.3530 
 216   0.0000       0.087852         2.3906 
 217   0.0000       0.089798         2.4435 
 218   0.0000       0.091622         2.4932 
 219   0.0000       0.093403         2.5416 
 220   0.0000       0.094519         2.5720 
 221   0.0000       0.096416         2.6236 
 222   0.0000       0.100487         2.7344 
 223   0.0000       0.101858         2.7717 
 224   0.0000       0.104037         2.8310 
 225   0.0000       0.106225         2.8905 
 226   0.0000       0.108356         2.9485 
 227   0.0000       0.110701         3.0123 
 228   0.0000       0.111668         3.0387 
 229   0.0000       0.112735         3.0677 
 230   0.0000       0.115633         3.1465 
 231   0.0000       0.116606         3.1730 
 232   0.0000       0.117308         3.1921 
 233   0.0000       0.119151         3.2423 
 234   0.0000       0.121308         3.3010 
 235   0.0000       0.122140         3.3236 
 236   0.0000       0.122570         3.3353 
 237   0.0000       0.123932         3.3724 
 238   0.0000       0.126599         3.4449 
 239   0.0000       0.128198         3.4884 
 240   0.0000       0.129210         3.5160 
 241   0.0000       0.130061         3.5391 
 242   0.0000       0.132638         3.6093 
 243   0.0000       0.135723         3.6932 
 244   0.0000       0.137845         3.7510 
 245   0.0000       0.138721         3.7748 
 246   0.0000       0.139101         3.7851 
 247   0.0000       0.141354         3.8464 
 248   0.0000       0.143292         3.8992 
 249   0.0000       0.144820         3.9408 
 250   0.0000       0.146415         3.9842 
 251   0.0000       0.147380         4.0104 
 252   0.0000       0.149263         4.0616 
 253   0.0000       0.150408         4.0928 
 254   0.0000       0.153140         4.1671 
 255   0.0000       0.153751         4.1838 
 256   0.0000       0.155103         4.2206 
 257   0.0000       0.155271         4.2251 
 258   0.0000       0.155764         4.2386 
 259   0.0000       0.157937         4.2977 
 260   0.0000       0.159334         4.3357 
 261   0.0000       0.160503         4.3675 
 262   0.0000       0.162919         4.4332 
 263   0.0000       0.163781         4.4567 
 264   0.0000       0.166248         4.5238 
 265   0.0000       0.166679         4.5356 
 266   0.0000       0.169093         4.6012 
 267   0.0000       0.170237         4.6324 
 268   0.0000       0.171731         4.6730 
 269   0.0000       0.172632         4.6976 
 270   0.0000       0.174183         4.7398 
 271   0.0000       0.175080         4.7642 
 272   0.0000       0.175396         4.7728 
 273   0.0000       0.177140         4.8202 
 274   0.0000       0.178721         4.8633 
 275   0.0000       0.180121         4.9013 
 276   0.0000       0.180477         4.9110 
 277   0.0000       0.182407         4.9635 
 278   0.0000       0.184119         5.0101 
 279   0.0000       0.186865         5.0849 
 280   0.0000       0.188598         5.1320 
 281   0.0000       0.189427         5.1546 
 282   0.0000       0.190265         5.1774 
 283   0.0000       0.190739         5.1903 
 284   0.0000       0.192550         5.2395 
 285   0.0000       0.192898         5.2490 
 286   0.0000       0.195532         5.3207 
 287   0.0000       0.196833         5.3561 
 288   0.0000       0.198099         5.3906 
 289   0.0000       0.198331         5.3969 
 290   0.0000       0.199576         5.4307 
 291   0.0000       0.201900         5.4940 
 292   0.0000       0.202671         5.5149 
 293   0.0000       0.204265         5.5583 
 294   0.0000       0.204700         5.5702 
 295   0.0000       0.206182         5.6105 
 296   0.0000       0.208370         5.6700 
 297   0.0000       0.208977         5.6865 
 298   0.0000       0.211736         5.7616 
 299   0.0000       0.212320         5.7775 
 300   0.0000       0.213273         5.8035 
 301   0.0000       0.217140         5.9087 
 302   0.0000       0.217622         5.9218 
 303   0.0000       0.218355         5.9417 
 304   0.0000       0.219344         5.9687 
 305   0.0000       0.221162         6.0181 
 306   0.0000       0.224126         6.0988 
 307   0.0000       0.224171         6.1000 
 308   0.0000       0.226427         6.1614 
 309   0.0000       0.226770         6.1707 
 310   0.0000       0.227550         6.1919 
 311   0.0000       0.229246         6.2381 
 312   0.0000       0.229366         6.2414 
 313   0.0000       0.232446         6.3252 
 314   0.0000       0.233244         6.3469 
 315   0.0000       0.235017         6.3951 
 316   0.0000       0.236025         6.4226 
 317   0.0000       0.238486         6.4895 
 318   0.0000       0.241321         6.5667 
 319   0.0000       0.242161         6.5895 
 320   0.0000       0.242427         6.5968 
 321   0.0000       0.243374         6.6225 
 322   0.0000       0.245392         6.6774 
 323   0.0000       0.246652         6.7117 
 324   0.0000       0.248226         6.7546 
 325   0.0000       0.250387         6.8134 
 326   0.0000       0.251765         6.8509 
 327   0.0000       0.252733         6.8772 
 328   0.0000       0.254450         6.9239 
 329   0.0000       0.256015         6.9665 
 330   0.0000       0.257130         6.9969 
 331   0.0000       0.258762         7.0413 
 332   0.0000       0.259817         7.0700 
 333   0.0000       0.261177         7.1070 
 334   0.0000       0.263193         7.1618 
 335   0.0000       0.264535         7.1984 
 336   0.0000       0.265820         7.2333 
 337   0.0000       0.266862         7.2617 
 338   0.0000       0.268237         7.2991 
 339   0.0000       0.269600         7.3362 
 340   0.0000       0.270313         7.3556 
 341   0.0000       0.272696         7.4204 
 342   0.0000       0.272954         7.4275 
 343   0.0000       0.274196         7.4612 
 344   0.0000       0.275238         7.4896 
 345   0.0000       0.277707         7.5568 
 346   0.0000       0.279537         7.6066 
 347   0.0000       0.281835         7.6691 
 348   0.0000       0.283741         7.7210 
 349   0.0000       0.286045         7.7837 
 350   0.0000       0.287959         7.8358 
 351   0.0000       0.288617         7.8537 
 352   0.0000       0.290120         7.8946 
 353   0.0000       0.290843         7.9142 
 354   0.0000       0.294066         8.0019 
 355   0.0000       0.294924         8.0253 
 356   0.0000       0.296436         8.0664 
 357   0.0000       0.298169         8.1136 
 358   0.0000       0.300295         8.1714 
 359   0.0000       0.300660         8.1814 
 360   0.0000       0.302128         8.2213 
 361   0.0000       0.306506         8.3404 
 362   0.0000       0.307429         8.3656 
 363   0.0000       0.307691         8.3727 
 364   0.0000       0.310228         8.4417 
 365   0.0000       0.311543         8.4775 
 366   0.0000       0.313917         8.5421 
 367   0.0000       0.316385         8.6093 
 368   0.0000       0.316503         8.6125 
 369   0.0000       0.319882         8.7044 
 370   0.0000       0.322024         8.7627 
 371   0.0000       0.322663         8.7801 
 372   0.0000       0.324898         8.8409 
 373   0.0000       0.326669         8.8891 
 374   0.0000       0.327249         8.9049 
 375   0.0000       0.328886         8.9495 
 376   0.0000       0.329571         8.9681 
 377   0.0000       0.331090         9.0094 
 378   0.0000       0.334057         9.0902 
 379   0.0000       0.334853         9.1118 
 380   0.0000       0.337634         9.1875 
 381   0.0000       0.340204         9.2574 
 382   0.0000       0.342380         9.3166 
 383   0.0000       0.344903         9.3853 
 384   0.0000       0.347978         9.4690 
 385   0.0000       0.348212         9.4753 
 386   0.0000       0.350034         9.5249 
 387   0.0000       0.352959         9.6045 
 388   0.0000       0.355298         9.6681 
 389   0.0000       0.355963         9.6862 
 390   0.0000       0.358511         9.7556 
 391   0.0000       0.363405         9.8887 
 392   0.0000       0.365831         9.9548 
 393   0.0000       0.367785        10.0079 
 394   0.0000       0.368762        10.0345 
 395   0.0000       0.370323        10.0770 
 396   0.0000       0.373598        10.1661 
 397   0.0000       0.376500        10.2451 
 398   0.0000       0.379448        10.3253 
 399   0.0000       0.381323        10.3763 
 400   0.0000       0.381947        10.3933 
 401   0.0000       0.386433        10.5154 
 402   0.0000       0.387426        10.5424 
 403   0.0000       0.389241        10.5918 
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 1293   0.0000       2.249021        61.1990 
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 1731   0.0000       3.851218       104.7970 
 1732   0.0000       3.854369       104.8827 
 1733   0.0000       3.855340       104.9091 
 1734   0.0000       3.857383       104.9647 
 1735   0.0000       3.859211       105.0145 
 1736   0.0000       3.862471       105.1032 
 1737   0.0000       3.864617       105.1616 
 1738   0.0000       3.865658       105.1899 
 1739   0.0000       3.868581       105.2694 
 1740   0.0000       3.871404       105.3463 
 1741   0.0000       3.874830       105.4395 
 1742   0.0000       3.877727       105.5183 
 1743   0.0000       3.880031       105.5810 
 1744   0.0000       3.881971       105.6338 
 1745   0.0000       3.884530       105.7034 
 1746   0.0000       3.889013       105.8254 
 1747   0.0000       3.890420       105.8637 
 1748   0.0000       3.894102       105.9639 
 1749   0.0000       3.896462       106.0281 
 1750   0.0000       3.898066       106.0718 
 1751   0.0000       3.900840       106.1473 
 1752   0.0000       3.903557       106.2212 
 1753   0.0000       3.907961       106.3410 
 1754   0.0000       3.908736       106.3621 
 1755   0.0000       3.909905       106.3939 
 1756   0.0000       3.912242       106.4575 
 1757   0.0000       3.914684       106.5240 
 1758   0.0000       3.916418       106.5711 
 1759   0.0000       3.918847       106.6373 
 1760   0.0000       3.920429       106.6803 
 1761   0.0000       3.922782       106.7443 
 1762   0.0000       3.928087       106.8887 
 1763   0.0000       3.929689       106.9323 
 1764   0.0000       3.931495       106.9814 
 1765   0.0000       3.935213       107.0826 
 1766   0.0000       3.938029       107.1592 
 1767   0.0000       3.939849       107.2087 
 1768   0.0000       3.941510       107.2539 
 1769   0.0000       3.944488       107.3350 
 1770   0.0000       3.946873       107.3999 
 1771   0.0000       3.948884       107.4546 
 1772   0.0000       3.950794       107.5066 
 1773   0.0000       3.952437       107.5513 
 1774   0.0000       3.956283       107.6559 
 1775   0.0000       3.958002       107.7027 
 1776   0.0000       3.960113       107.7601 
 1777   0.0000       3.961299       107.7924 
 1778   0.0000       3.963283       107.8464 
 1779   0.0000       3.965883       107.9172 
 1780   0.0000       3.967707       107.9668 
 1781   0.0000       3.970025       108.0299 
 1782   0.0000       3.972286       108.0914 
 1783   0.0000       3.975758       108.1859 
 1784   0.0000       3.978120       108.2502 
 1785   0.0000       3.979592       108.2902 
 1786   0.0000       3.980504       108.3150 
 1787   0.0000       3.982066       108.3575 
 1788   0.0000       3.983924       108.4081 
 1789   0.0000       3.985559       108.4526 
 1790   0.0000       3.989132       108.5498 
 1791   0.0000       3.991239       108.6071 
 1792   0.0000       3.991558       108.6158 
 1793   0.0000       3.992998       108.6550 
 1794   0.0000       3.993743       108.6753 
 1795   0.0000       3.996185       108.7417 
 1796   0.0000       3.997124       108.7673 
 1797   0.0000       3.999944       108.8440 
 1798   0.0000       4.000465       108.8582 
 1799   0.0000       4.001272       108.8801 
 1800   0.0000       4.003778       108.9483 
 1801   0.0000       4.005949       109.0074 
 1802   0.0000       4.007768       109.0569 
 1803   0.0000       4.009560       109.1057 
 1804   0.0000       4.012108       109.1750 
 1805   0.0000       4.012715       109.1915 
 1806   0.0000       4.014219       109.2325 
 1807   0.0000       4.016771       109.3019 
 1808   0.0000       4.017312       109.3166 
 1809   0.0000       4.020811       109.4118 
 1810   0.0000       4.022209       109.4499 
 1811   0.0000       4.023548       109.4863 
 1812   0.0000       4.026732       109.5730 
 1813   0.0000       4.029913       109.6595 
 1814   0.0000       4.031176       109.6939 
 1815   0.0000       4.031920       109.7141 
 1816   0.0000       4.032837       109.7391 
 1817   0.0000       4.035194       109.8032 
 1818   0.0000       4.037431       109.8641 
 1819   0.0000       4.039678       109.9252 
 1820   0.0000       4.042839       110.0113 
 1821   0.0000       4.043284       110.0233 
 1822   0.0000       4.044268       110.0501 
 1823   0.0000       4.047456       110.1369 
 1824   0.0000       4.049002       110.1789 
 1825   0.0000       4.051767       110.2542 
 1826   0.0000       4.052276       110.2680 
 1827   0.0000       4.055662       110.3602 
 1828   0.0000       4.057005       110.3967 
 1829   0.0000       4.058280       110.4314 
 1830   0.0000       4.059801       110.4728 
 1831   0.0000       4.062911       110.5574 
 1832   0.0000       4.064401       110.5980 
 1833   0.0000       4.065206       110.6199 
 1834   0.0000       4.066595       110.6577 
 1835   0.0000       4.068960       110.7220 
 1836   0.0000       4.073359       110.8417 
 1837   0.0000       4.076374       110.9238 
 1838   0.0000       4.077770       110.9618 
 1839   0.0000       4.078957       110.9941 
 1840   0.0000       4.080784       111.0438 
 1841   0.0000       4.082582       111.0927 
 1842   0.0000       4.084151       111.1354 
 1843   0.0000       4.086525       111.2000 
 1844   0.0000       4.086969       111.2121 
 1845   0.0000       4.088893       111.2644 
 1846   0.0000       4.091352       111.3313 
 1847   0.0000       4.093445       111.3883 
 1848   0.0000       4.096475       111.4707 
 1849   0.0000       4.097979       111.5117 
 1850   0.0000       4.100654       111.5845 
 1851   0.0000       4.103585       111.6642 
 1852   0.0000       4.106399       111.7408 
 1853   0.0000       4.107242       111.7637 
 1854   0.0000       4.110538       111.8534 
 1855   0.0000       4.112161       111.8976 
 1856   0.0000       4.115062       111.9765 
 1857   0.0000       4.117166       112.0338 
 1858   0.0000       4.118701       112.0756 
 1859   0.0000       4.120189       112.1160 
 1860   0.0000       4.121291       112.1460 
 1861   0.0000       4.123751       112.2130 
 1862   0.0000       4.127251       112.3082 
 1863   0.0000       4.128915       112.3535 
 1864   0.0000       4.130595       112.3992 
 1865   0.0000       4.133655       112.4825 
 1866   0.0000       4.136073       112.5483 
 1867   0.0000       4.137771       112.5945 
 1868   0.0000       4.141535       112.6969 
 1869   0.0000       4.143572       112.7523 
 1870   0.0000       4.144451       112.7763 
 1871   0.0000       4.148902       112.8974 
 1872   0.0000       4.150240       112.9338 
 1873   0.0000       4.152583       112.9975 
 1874   0.0000       4.156731       113.1104 
 1875   0.0000       4.157624       113.1347 
 1876   0.0000       4.159621       113.1890 
 1877   0.0000       4.161764       113.2473 
 1878   0.0000       4.162700       113.2728 
 1879   0.0000       4.164437       113.3201 
 1880   0.0000       4.169964       113.4705 
 1881   0.0000       4.171803       113.5205 
 1882   0.0000       4.174106       113.5832 
 1883   0.0000       4.175778       113.6287 
 1884   0.0000       4.176637       113.6521 
 1885   0.0000       4.177803       113.6838 
 1886   0.0000       4.179883       113.7404 
 1887   0.0000       4.183194       113.8305 
 1888   0.0000       4.184603       113.8688 
 1889   0.0000       4.188892       113.9856 
 1890   0.0000       4.189984       114.0152 
 1891   0.0000       4.192434       114.0819 
 1892   0.0000       4.197598       114.2224 
 1893   0.0000       4.200548       114.3027 
 1894   0.0000       4.202023       114.3429 
 1895   0.0000       4.203261       114.3765 
 1896   0.0000       4.206469       114.4638 
 1897   0.0000       4.208703       114.5246 
 1898   0.0000       4.211266       114.5944 
 1899   0.0000       4.212620       114.6312 
 1900   0.0000       4.214990       114.6957 
 1901   0.0000       4.218250       114.7844 
 1902   0.0000       4.223167       114.9182 
 1903   0.0000       4.226375       115.0055 
 1904   0.0000       4.228072       115.0517 
 1905   0.0000       4.231268       115.1386 
 1906   0.0000       4.232749       115.1790 
 1907   0.0000       4.234775       115.2341 
 1908   0.0000       4.238899       115.3463 
 1909   0.0000       4.239338       115.3583 
 1910   0.0000       4.241671       115.4217 
 1911   0.0000       4.244298       115.4932 
 1912   0.0000       4.245972       115.5388 
 1913   0.0000       4.248100       115.5967 
 1914   0.0000       4.249242       115.6278 
 1915   0.0000       4.254337       115.7664 
 1916   0.0000       4.256842       115.8346 
 1917   0.0000       4.257826       115.8613 
 1918   0.0000       4.262284       115.9826 
 1919   0.0000       4.264878       116.0532 
 1920   0.0000       4.266874       116.1076 
 1921   0.0000       4.269330       116.1744 
 1922   0.0000       4.271316       116.2284 
 1923   0.0000       4.274559       116.3167 
 1924   0.0000       4.275138       116.3324 
 1925   0.0000       4.278155       116.4145 
 1926   0.0000       4.279161       116.4419 
 1927   0.0000       4.281969       116.5183 
 1928   0.0000       4.285633       116.6180 
 1929   0.0000       4.286578       116.6437 
 1930   0.0000       4.290708       116.7561 
 1931   0.0000       4.291466       116.7767 
 1932   0.0000       4.293800       116.8403 
 1933   0.0000       4.298260       116.9616 
 1934   0.0000       4.302261       117.0705 
 1935   0.0000       4.304703       117.1369 
 1936   0.0000       4.306977       117.1988 
 1937   0.0000       4.311387       117.3188 
 1938   0.0000       4.312569       117.3510 
 1939   0.0000       4.316198       117.4497 
 1940   0.0000       4.322387       117.6181 
 1941   0.0000       4.324622       117.6789 
 1942   0.0000       4.326383       117.7269 
 1943   0.0000       4.330941       117.8509 
 1944   0.0000       4.332267       117.8870 
 1945   0.0000       4.335742       117.9815 
 1946   0.0000       4.340049       118.0987 
 1947   0.0000       4.343095       118.1816 
 1948   0.0000       4.347128       118.2914 
 1949   0.0000       4.348372       118.3252 
 1950   0.0000       4.350431       118.3812 
 1951   0.0000       4.356515       118.5468 
 1952   0.0000       4.363559       118.7385 
 1953   0.0000       4.365768       118.7986 
 1954   0.0000       4.371732       118.9609 
 1955   0.0000       4.376017       119.0775 
 1956   0.0000       4.377497       119.1177 
 1957   0.0000       4.382926       119.2655 
 1958   0.0000       4.385354       119.3315 
 1959   0.0000       4.391900       119.5097 
 1960   0.0000       4.396250       119.6281 
 1961   0.0000       4.400806       119.7520 
 1962   0.0000       4.405582       119.8820 
 1963   0.0000       4.407945       119.9463 
 1964   0.0000       4.411268       120.0367 
 1965   0.0000       4.416982       120.1922 
 1966   0.0000       4.419258       120.2541 
 1967   0.0000       4.425487       120.4236 
 1968   0.0000       4.426548       120.4525 
 1969   0.0000       4.429578       120.5350 
 1970   0.0000       4.432018       120.6014 
 1971   0.0000       4.441144       120.8497 
 1972   0.0000       4.442259       120.8800 
 1973   0.0000       4.448903       121.0608 
 1974   0.0000       4.455264       121.2339 
 1975   0.0000       4.459702       121.3547 
 1976   0.0000       4.461364       121.3999 
 1977   0.0000       4.465910       121.5236 
 1978   0.0000       4.467620       121.5701 
 1979   0.0000       4.470171       121.6395 
 1980   0.0000       4.474482       121.7568 
 1981   0.0000       4.479558       121.8950 
 1982   0.0000       4.482346       121.9708 
 1983   0.0000       4.487621       122.1144 
 1984   0.0000       4.490867       122.2027 
 1985   0.0000       4.494556       122.3031 
 1986   0.0000       4.499855       122.4473 
 1987   0.0000       4.502902       122.5302 
 1988   0.0000       4.507205       122.6473 
 1989   0.0000       4.511836       122.7733 
 1990   0.0000       4.513603       122.8214 
 1991   0.0000       4.519174       122.9730 
 1992   0.0000       4.529535       123.2549 
 1993   0.0000       4.536737       123.4509 
 1994   0.0000       4.538525       123.4996 
 1995   0.0000       4.545547       123.6906 
 1996   0.0000       4.552990       123.8932 
 1997   0.0000       4.553695       123.9123 
 1998   0.0000       4.558220       124.0355 
 1999   0.0000       4.565873       124.2437 
 2000   0.0000       4.569948       124.3546 
 2001   0.0000       4.575797       124.5138 
 2002   0.0000       4.578725       124.5934 
 2003   0.0000       4.582808       124.7046 
 2004   0.0000       4.585415       124.7755 
 2005   0.0000       4.591067       124.9293 
 2006   0.0000       4.597295       125.0988 
 2007   0.0000       4.600830       125.1950 
 2008   0.0000       4.609910       125.4420 
 2009   0.0000       4.614276       125.5608 
 2010   0.0000       4.624968       125.8518 
 2011   0.0000       4.625709       125.8720 
 2012   0.0000       4.628618       125.9511 
 2013   0.0000       4.633460       126.0829 
 2014   0.0000       4.637011       126.1795 
 2015   0.0000       4.643229       126.3487 
 2016   0.0000       4.648785       126.4999 
 2017   0.0000       4.653463       126.6272 
 2018   0.0000       4.655159       126.6733 
 2019   0.0000       4.658044       126.7518 
 2020   0.0000       4.663267       126.8939 
 2021   0.0000       4.671797       127.1261 
 2022   0.0000       4.674839       127.2088 
 2023   0.0000       4.677016       127.2681 
 2024   0.0000       4.684417       127.4695 
 2025   0.0000       4.686285       127.5203 
 2026   0.0000       4.687853       127.5630 
 2027   0.0000       4.692530       127.6902 
 2028   0.0000       4.694992       127.7572 
 2029   0.0000       4.697142       127.8157 
 2030   0.0000       4.700952       127.9194 
 2031   0.0000       4.701661       127.9387 
 2032   0.0000       4.704059       128.0040 
 2033   0.0000       4.707175       128.0887 
 2034   0.0000       4.712678       128.2385 
 2035   0.0000       4.714165       128.2789 
 2036   0.0000       4.714515       128.2885 
 2037   0.0000       4.720290       128.4456 
 2038   0.0000       4.722520       128.5063 
 2039   0.0000       4.724698       128.5656 
 2040   0.0000       4.732971       128.7907 
 2041   0.0000       4.733508       128.8053 
 2042   0.0000       4.738100       128.9302 
 2043   0.0000       4.740731       129.0019 
 2044   0.0000       4.745302       129.1262 
 2045   0.0000       4.749254       129.2338 
 2046   0.0000       4.753833       129.3584 
 2047   0.0000       4.758531       129.4862 
 2048   0.0000       4.759737       129.5190 
 2049   0.0000       4.761957       129.5794 
 2050   0.0000       4.763900       129.6323 
 2051   0.0000       4.766457       129.7019 
 2052   0.0000       4.767641       129.7341 
 2053   0.0000       4.768891       129.7681 
 2054   0.0000       4.772172       129.8574 
 2055   0.0000       4.773519       129.8941 
 2056   0.0000       4.775939       129.9599 
 2057   0.0000       4.778076       130.0181 
 2058   0.0000       4.780559       130.0856 
 2059   0.0000       4.781985       130.1244 
 2060   0.0000       4.786793       130.2553 
 2061   0.0000       4.787992       130.2879 
 2062   0.0000       4.790568       130.3580 
 2063   0.0000       4.791764       130.3905 
 2064   0.0000       4.793978       130.4508 
 2065   0.0000       4.796557       130.5210 
 2066   0.0000       4.797548       130.5479 
 2067   0.0000       4.802533       130.6836 
 2068   0.0000       4.803337       130.7054 
 2069   0.0000       4.804892       130.7478 
 2070   0.0000       4.805307       130.7590 
 2071   0.0000       4.810143       130.8906 
 2072   0.0000       4.812355       130.9508 
 2073   0.0000       4.813406       130.9794 
 2074   0.0000       4.818639       131.1218 
 2075   0.0000       4.819949       131.1575 
 2076   0.0000       4.820958       131.1849 
 2077   0.0000       4.824068       131.2696 
 2078   0.0000       4.829121       131.4071 
 2079   0.0000       4.831108       131.4611 
 2080   0.0000       4.832703       131.5045 
 2081   0.0000       4.836801       131.6161 
 2082   0.0000       4.840191       131.7083 
 2083   0.0000       4.844958       131.8380 
 2084   0.0000       4.846125       131.8698 
 2085   0.0000       4.849168       131.9526 
 2086   0.0000       4.850902       131.9998 
 2087   0.0000       4.856396       132.1493 
 2088   0.0000       4.857109       132.1687 
 2089   0.0000       4.858401       132.2038 
 2090   0.0000       4.863756       132.3495 
 2091   0.0000       4.864489       132.3695 
 2092   0.0000       4.869055       132.4937 
 2093   0.0000       4.871331       132.5557 
 2094   0.0000       4.874831       132.6509 
 2095   0.0000       4.877759       132.7306 
 2096   0.0000       4.878297       132.7452 
 2097   0.0000       4.882218       132.8519 
 2098   0.0000       4.885973       132.9541 
 2099   0.0000       4.887478       132.9950 
 2100   0.0000       4.889252       133.0433 
 2101   0.0000       4.889772       133.0575 
 2102   0.0000       4.893678       133.1637 
 2103   0.0000       4.894734       133.1925 
 2104   0.0000       4.899765       133.3294 
 2105   0.0000       4.901417       133.3743 
 2106   0.0000       4.904006       133.4448 
 2107   0.0000       4.904895       133.4690 
 2108   0.0000       4.905833       133.4945 
 2109   0.0000       4.910659       133.6258 
 2110   0.0000       4.912345       133.6717 
 2111   0.0000       4.914856       133.7400 
 2112   0.0000       4.919482       133.8659 
 2113   0.0000       4.921404       133.9182 
 2114   0.0000       4.924436       134.0007 
 2115   0.0000       4.925875       134.0399 
 2116   0.0000       4.929778       134.1461 
 2117   0.0000       4.931167       134.1839 
 2118   0.0000       4.933906       134.2584 
 2119   0.0000       4.937992       134.3696 
 2120   0.0000       4.943802       134.5277 
 2121   0.0000       4.944034       134.5340 
 2122   0.0000       4.946370       134.5976 
 2123   0.0000       4.951801       134.7453 
 2124   0.0000       4.953753       134.7985 
 2125   0.0000       4.959825       134.9637 
 2126   0.0000       4.962151       135.0270 
 2127   0.0000       4.971149       135.2718 
 2128   0.0000       4.972745       135.3153 
 2129   0.0000       4.974973       135.3759 
 2130   0.0000       4.979696       135.5044 
 2131   0.0000       4.981450       135.5521 
 2132   0.0000       4.988010       135.7306 
 2133   0.0000       4.990326       135.7937 
 2134   0.0000       4.998208       136.0081 
 2135   0.0000       5.000795       136.0786 
 2136   0.0000       5.003468       136.1513 
 2137   0.0000       5.011879       136.3801 
 2138   0.0000       5.013279       136.4183 
 2139   0.0000       5.016124       136.4957 
 2140   0.0000       5.018749       136.5671 
 2141   0.0000       5.022327       136.6645 
 2142   0.0000       5.025568       136.7526 
 2143   0.0000       5.025823       136.7596 
 2144   0.0000       5.032167       136.9322 
 2145   0.0000       5.033891       136.9791 
 2146   0.0000       5.038570       137.1065 
 2147   0.0000       5.044050       137.2556 
 2148   0.0000       5.044730       137.2741 
 2149   0.0000       5.047094       137.3384 
 2150   0.0000       5.050424       137.4290 
 2151   0.0000       5.051916       137.4696 
 2152   0.0000       5.055664       137.5716 
 2153   0.0000       5.057488       137.6213 
 2154   0.0000       5.061095       137.7194 
 2155   0.0000       5.067925       137.9052 
 2156   0.0000       5.069332       137.9435 
 2157   0.0000       5.077890       138.1764 
 2158   0.0000       5.079101       138.2094 
 2159   0.0000       5.083873       138.3392 
 2160   0.0000       5.086755       138.4176 
 2161   0.0000       5.090067       138.5078 
 2162   0.0000       5.094007       138.6150 
 2163   0.0000       5.095732       138.6619 
 2164   0.0000       5.099041       138.7520 
 2165   0.0000       5.100903       138.8026 
 2166   0.0000       5.103762       138.8804 
 2167   0.0000       5.104833       138.9096 
 2168   0.0000       5.109340       139.0322 
 2169   0.0000       5.111798       139.0991 
 2170   0.0000       5.114982       139.1857 
 2171   0.0000       5.124215       139.4370 
 2172   0.0000       5.125365       139.4683 
 2173   0.0000       5.129756       139.5878 
 2174   0.0000       5.140793       139.8881 
 2175   0.0000       5.144544       139.9902 
 2176   0.0000       5.145856       140.0259 
 2177   0.0000       5.147586       140.0729 
 2178   0.0000       5.151277       140.1734 
 2179   0.0000       5.152874       140.2168 
 2180   0.0000       5.157289       140.3370 
 2181   0.0000       5.163143       140.4963 
 2182   0.0000       5.166695       140.5929 
 2183   0.0000       5.172475       140.7502 
 2184   0.0000       5.181388       140.9927 
 2185   0.0000       5.187291       141.1534 
 2186   0.0000       5.189586       141.2158 
 2187   0.0000       5.198463       141.4574 
 2188   0.0000       5.204833       141.6307 
 2189   0.0000       5.213213       141.8587 
 2190   0.0000       5.217018       141.9623 
 2191   0.0000       5.225125       142.1829 
 2192   0.0000       5.232731       142.3899 
 2193   0.0000       5.234059       142.4260 
 2194   0.0000       5.240456       142.6001 
 2195   0.0000       5.241767       142.6357 
 2196   0.0000       5.252968       142.9405 
 2197   0.0000       5.255583       143.0117 
 2198   0.0000       5.258707       143.0967 
 2199   0.0000       5.261071       143.1610 
 2200   0.0000       5.266956       143.3212 
 2201   0.0000       5.271192       143.4364 
 2202   0.0000       5.273521       143.4998 
 2203   0.0000       5.280368       143.6861 
 2204   0.0000       5.284855       143.8082 
 2205   0.0000       5.294823       144.0795 
 2206   0.0000       5.297740       144.1588 
 2207   0.0000       5.302585       144.2907 
 2208   0.0000       5.310691       144.5113 
 2209   0.0000       5.325008       144.9008 
 2210   0.0000       5.329350       145.0190 
 2211   0.0000       5.330941       145.0623 
 2212   0.0000       5.334300       145.1537 
 2213   0.0000       5.338729       145.2742 
 2214   0.0000       5.346332       145.4811 
 2215   0.0000       5.357684       145.7900 
 2216   0.0000       5.358616       145.8154 
 2217   0.0000       5.364373       145.9720 
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 2219   0.0000       5.376590       146.3044 
 2220   0.0000       5.382233       146.4580 
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 2222   0.0000       5.393723       146.7707 
 2223   0.0000       5.398125       146.8904 
 2224   0.0000       5.411201       147.2463 
 2225   0.0000       5.424311       147.6030 
 2226   0.0000       5.427700       147.6952 
 2227   0.0000       5.431601       147.8014 
 2228   0.0000       5.437615       147.9650 
 2229   0.0000       5.443126       148.1150 
 2230   0.0000       5.445078       148.1681 
 2231   0.0000       5.463404       148.6668 
 2232   0.0000       5.468775       148.8129 
 2233   0.0000       5.476013       149.0099 
 2234   0.0000       5.476347       149.0190 
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 2237   0.0000       5.504956       149.7975 
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 2239   0.0000       5.512366       149.9991 
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 2241   0.0000       5.529991       150.4787 
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 2246   0.0000       5.583830       151.9438 
 2247   0.0000       5.591401       152.1498 
 2248   0.0000       5.610464       152.6685 
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 2253   0.0000       5.670562       154.3038 
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 2255   0.0000       5.685757       154.7173 
 2256   0.0000       5.704580       155.2295 
 2257   0.0000       5.710703       155.3961 
 2258   0.0000       5.714541       155.5006 
 2259   0.0000       5.723746       155.7510 
 2260   0.0000       5.736838       156.1073 
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 2262   0.0000       5.755167       156.6061 
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 2264   0.0000       5.768103       156.9581 
 2265   0.0000       5.774953       157.1445 
 2266   0.0000       5.777294       157.2082 
 2267   0.0000       5.781864       157.3325 
 2268   0.0000       5.791844       157.6041 
 2269   0.0000       5.803704       157.9268 
 2270   0.0000       5.810596       158.1144 
 2271   0.0000       5.813807       158.2017 
 2272   0.0000       5.818132       158.3194 
 2273   0.0000       5.824734       158.4991 
 2274   0.0000       5.830320       158.6511 
 2275   0.0000       5.833979       158.7506 
 2276   0.0000       5.849992       159.1864 
 2277   0.0000       5.859537       159.4461 
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 2279   0.0000       5.867891       159.6734 
 2280   0.0000       5.883515       160.0986 
 2281   0.0000       5.891505       160.3160 
 2282   0.0000       5.895574       160.4267 
 2283   0.0000       5.909120       160.7953 
 2284   0.0000       5.913395       160.9117 
 2285   0.0000       5.934350       161.4819 
 2286   0.0000       5.937262       161.5611 
 2287   0.0000       5.943389       161.7278 
 2288   0.0000       5.957607       162.1147 
 2289   0.0000       5.959120       162.1559 
 2290   0.0000       5.972519       162.5205 
 2291   0.0000       5.974519       162.5749 
 2292   0.0000       5.980922       162.7492 
 2293   0.0000       5.986206       162.8929 
 2294   0.0000       5.993092       163.0803 
 2295   0.0000       5.999041       163.2422 
 2296   0.0000       6.003788       163.3714 
 2297   0.0000       6.006646       163.4491 
 2298   0.0000       6.008178       163.4908 
 2299   0.0000       6.008876       163.5098 
 2300   0.0000       6.013323       163.6308 
 2301   0.0000       6.023126       163.8976 
 2302   0.0000       6.029790       164.0789 
 2303   0.0000       6.034700       164.2125 
 2304   0.0000       6.036441       164.2599 
 2305   0.0000       6.039451       164.3418 
 2306   0.0000       6.039835       164.3523 
 2307   0.0000       6.045050       164.4942 
 2308   0.0000       6.050072       164.6308 
 2309   0.0000       6.050740       164.6490 
 2310   0.0000       6.055320       164.7736 
 2311   0.0000       6.061591       164.9443 
 2312   0.0000       6.063787       165.0040 
 2313   0.0000       6.064418       165.0212 
 2314   0.0000       6.067972       165.1179 
 2315   0.0000       6.073621       165.2716 
 2316   0.0000       6.078827       165.4133 
 2317   0.0000       6.081985       165.4992 
 2318   0.0000       6.083138       165.5306 
 2319   0.0000       6.083444       165.5389 
 2320   0.0000       6.084280       165.5617 
 2321   0.0000       6.088326       165.6718 
 2322   0.0000       6.089737       165.7102 
 2323   0.0000       6.092819       165.7940 
 2324   0.0000       6.094414       165.8374 
 2325   0.0000       6.099702       165.9813 
 2326   0.0000       6.104337       166.1075 
 2327   0.0000       6.108968       166.2335 
 2328   0.0000       6.116938       166.4504 
 2329   0.0000       6.121581       166.5767 
 2330   0.0000       6.122566       166.6035 
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 2333   0.0000       6.142420       167.1437 
 2334   0.0000       6.147704       167.2875 
 2335   0.0000       6.152399       167.4153 
 2336   0.0000       6.159229       167.6012 
 2337   0.0000       6.162707       167.6958 
 2338   0.0000       6.168952       167.8657 
 2339   0.0000       6.170843       167.9172 
 2340   0.0000       6.178260       168.1190 
 2341   0.0000       6.179464       168.1518 
 2342   0.0000       6.184800       168.2970 
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 2344   0.0000       6.188704       168.4032 
 2345   0.0000       6.197284       168.6367 
 2346   0.0000       6.199872       168.7071 
 2347   0.0000       6.211655       169.0277 
 2348   0.0000       6.215126       169.1222 
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 2350   0.0000       6.222351       169.3188 
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 2352   0.0000       6.229650       169.5174 
 2353   0.0000       6.230113       169.5300 
 2354   0.0000       6.243834       169.9034 
 2355   0.0000       6.262978       170.4243 
 2356   0.0000       6.268966       170.5872 
 2357   0.0000       6.273478       170.7100 
 2358   0.0000       6.277326       170.8147 
 2359   0.0000       6.295819       171.3179 
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 2364   0.0000       6.309495       171.6901 
 2365   0.0000       6.315034       171.8408 
 2366   0.0000       6.321663       172.0212 
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 2368   0.0000       6.325282       172.1197 
 2369   0.0000       6.336300       172.4195 
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 2387   0.0000       6.436465       175.1451 
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 2389   0.0000       6.446714       175.4240 
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 2391   0.0000       6.457023       175.7045 
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 2424   0.0000       6.606904       179.7830 
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 2428   0.0000       6.615596       180.0195 
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 2456   0.0000       6.668046       181.4467 
 2457   0.0000       6.671785       181.5485 
 2458   0.0000       6.673702       181.6007 
 2459   0.0000       6.675200       181.6414 
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 2572   0.0000       6.931907       188.6268 
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 2576   0.0000       6.945761       189.0038 
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 2579   0.0000       6.954868       189.2516 
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 2582   0.0000       6.964829       189.5226 
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 2588   0.0000       6.988762       190.1739 
 2589   0.0000       6.996331       190.3798 
 2590   0.0000       7.002135       190.5378 
 2591   0.0000       7.004394       190.5992 
 2592   0.0000       7.012821       190.8286 
 2593   0.0000       7.014511       190.8745 
 2594   0.0000       7.018251       190.9763 
 2595   0.0000       7.022479       191.0914 
 2596   0.0000       7.028454       191.2540 
 2597   0.0000       7.033526       191.3920 
 2598   0.0000       7.040263       191.5753 
 2599   0.0000       7.041527       191.6097 
 2600   0.0000       7.046067       191.7332 
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 2602   0.0000       7.053798       191.9436 
 2603   0.0000       7.055058       191.9779 
 2604   0.0000       7.061711       192.1589 
 2605   0.0000       7.066925       192.3008 
 2606   0.0000       7.067057       192.3044 
 2607   0.0000       7.073025       192.4668 
 2608   0.0000       7.079047       192.6307 
 2609   0.0000       7.080547       192.6715 
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 2611   0.0000       7.094010       193.0378 
 2612   0.0000       7.096020       193.0925 
 2613   0.0000       7.104493       193.3231 
 2614   0.0000       7.108697       193.4375 
 2615   0.0000       7.115351       193.6185 
 2616   0.0000       7.125244       193.8877 
 2617   0.0000       7.131613       194.0611 
 2618   0.0000       7.138498       194.2484 
 2619   0.0000       7.148790       194.5285 
 2620   0.0000       7.159115       194.8094 
 2621   0.0000       7.164496       194.9559 
 2622   0.0000       7.179154       195.3547 
 2623   0.0000       7.184648       195.5042 
 2624   0.0000       7.194989       195.7856 
 2625   0.0000       7.199256       195.9017 
 2626   0.0000       7.205379       196.0683 
 2627   0.0000       7.212918       196.2735 
 2628   0.0000       7.215980       196.3568 
 2629   0.0000       7.217350       196.3941 
 2630   0.0000       7.223503       196.5615 
 2631   0.0000       7.230652       196.7560 
 2632   0.0000       7.236892       196.9258 
 2633   0.0000       7.241443       197.0497 
 2634   0.0000       7.245241       197.1530 
 2635   0.0000       7.249422       197.2668 
 2636   0.0000       7.257182       197.4780 
 2637   0.0000       7.264160       197.6678 
 2638   0.0000       7.266909       197.7427 
 2639   0.0000       7.271182       197.8589 
 2640   0.0000       7.279783       198.0930 
 2641   0.0000       7.282171       198.1579 
 2642   0.0000       7.287071       198.2913 
 2643   0.0000       7.295678       198.5255 
 2644   0.0000       7.306779       198.8276 
 2645   0.0000       7.310192       198.9204 
 2646   0.0000       7.317119       199.1089 
 2647   0.0000       7.322095       199.2443 
 2648   0.0000       7.325842       199.3463 
 2649   0.0000       7.331609       199.5032 
 2650   0.0000       7.339755       199.7249 
 2651   0.0000       7.341321       199.7675 
 2652   0.0000       7.347272       199.9294 
 2653   0.0000       7.350480       200.0167 
 2654   0.0000       7.352129       200.0616 
 2655   0.0000       7.359163       200.2530 
 2656   0.0000       7.363349       200.3669 
 2657   0.0000       7.366751       200.4595 
 2658   0.0000       7.370277       200.5554 
 2659   0.0000       7.372874       200.6261 
 2660   0.0000       7.374915       200.6816 
 2661   0.0000       7.381439       200.8592 
 2662   0.0000       7.388056       201.0392 
 2663   0.0000       7.398141       201.3137 
 2664   0.0000       7.408535       201.5965 
 2665   0.0000       7.412480       201.7038 
 2666   0.0000       7.414656       201.7630 
 2667   0.0000       7.418763       201.8748 
 2668   0.0000       7.423034       201.9910 
 2669   0.0000       7.426205       202.0773 
 2670   0.0000       7.427795       202.1206 
 2671   0.0000       7.434354       202.2991 
 2672   0.0000       7.441137       202.4836 
 2673   0.0000       7.443777       202.5555 
 2674   0.0000       7.453303       202.8147 
 2675   0.0000       7.455650       202.8785 
 2676   0.0000       7.456525       202.9024 
 2677   0.0000       7.458288       202.9503 
 2678   0.0000       7.466177       203.1650 
 2679   0.0000       7.468083       203.2169 
 2680   0.0000       7.471568       203.3117 
 2681   0.0000       7.475315       203.4137 
 2682   0.0000       7.481526       203.5827 
 2683   0.0000       7.493056       203.8964 
 2684   0.0000       7.495806       203.9712 
 2685   0.0000       7.498403       204.0419 
 2686   0.0000       7.504021       204.1948 
 2687   0.0000       7.507274       204.2833 
 2688   0.0000       7.509327       204.3392 
 2689   0.0000       7.516465       204.5334 
 2690   0.0000       7.519025       204.6031 
 2691   0.0000       7.520828       204.6521 
 2692   0.0000       7.525583       204.7815 
 2693   0.0000       7.528513       204.8612 
 2694   0.0000       7.530255       204.9086 
 2695   0.0000       7.543342       205.2648 
 2696   0.0000       7.551223       205.4792 
 2697   0.0000       7.562815       205.7946 
 2698   0.0000       7.568389       205.9463 
 2699   0.0000       7.576380       206.1638 
 2700   0.0000       7.595467       206.6832 
 2701   0.0000       7.607266       207.0042 
 2702   0.0000       7.615330       207.2237 
 2703   0.0000       7.639602       207.8842 
 2704   0.0000       7.650937       208.1926 
 2705   0.0000       7.677950       208.9277 
 2706   0.0000       7.711490       209.8403 
 2707   0.0000       7.725373       210.2181 
 2708   0.0000       7.759131       211.1367 
 2709   0.0000       7.783546       211.8011 
 2710   0.0000       7.808469       212.4792 
 2711   0.0000       7.867967       214.0983 
 2712   0.0000       8.029511       218.4941 
 2713   0.0000       8.049147       219.0284 
 2714   0.0000       8.065871       219.4835 
 2715   0.0000       8.094665       220.2670 
 2716   0.0000       8.109408       220.6682 
 2717   0.0000       8.115370       220.8304 
 2718   0.0000       8.124433       221.0771 
 2719   0.0000       8.125917       221.1174 
 2720   0.0000       8.131988       221.2827 
 2721   0.0000       8.132846       221.3060 
 2722   0.0000       8.159325       222.0265 
 2723   0.0000       8.173015       222.3991 
 2724   0.0000       8.188883       222.8308 
 2725   0.0000       8.199449       223.1183 
 2726   0.0000       8.223820       223.7815 
 2727   0.0000       8.232436       224.0160 
 2728   0.0000       8.251160       224.5255 
 2729   0.0000       8.261665       224.8113 
 2730   0.0000       8.267124       224.9599 
 2731   0.0000       8.269099       225.0136 
 2732   0.0000       8.274442       225.1590 
 2733   0.0000       8.284479       225.4321 
 2734   0.0000       8.296909       225.7704 
 2735   0.0000       8.334997       226.8068 
 2736   0.0000       8.338487       226.9018 
 2737   0.0000       8.346391       227.1168 
 2738   0.0000       8.353398       227.3075 
 2739   0.0000       8.367400       227.6885 
 2740   0.0000       8.372843       227.8366 
 2741   0.0000       8.386290       228.2025 
 2742   0.0000       8.398267       228.5285 
 2743   0.0000       8.402662       228.6481 
 2744   0.0000       8.407211       228.7719 
 2745   0.0000       8.457082       230.1289 
 2746   0.0000      12.996468       353.6519 
 2747   0.0000      13.064232       355.4958 
 2748   0.0000      13.111916       356.7934 
 2749   0.0000      13.202591       359.2608 
 2750   0.0000      13.304074       362.0222 
 2751   0.0000      13.351108       363.3021 
 2752   0.0000      13.434304       365.5660 
 2753   0.0000      13.480125       366.8128 
 2754   0.0000      13.514170       367.7393 
 2755   0.0000      13.527722       368.1080 
 2756   0.0000      13.604542       370.1984 
 2757   0.0000      13.618243       370.5712 
 2758   0.0000      13.755154       374.2968 
 2759   0.0000      13.923010       378.8644 
 2760   0.0000      13.988629       380.6499 
 2761   0.0000      14.017513       381.4359 
 2762   0.0000      14.061580       382.6351 
 2763   0.0000      14.146335       384.9413 
 2764   0.0000      14.213398       386.7662 
 2765   0.0000      14.246540       387.6681 
 2766   0.0000      14.263503       388.1297 
 2767   0.0000      14.335231       390.0815 
 2768   0.0000      14.459305       393.4577 
 2769   0.0000      14.529215       395.3600 
 2770   0.0000      14.592303       397.0768 
 2771   0.0000      14.627947       398.0467 
 2772   0.0000      14.647015       398.5656 
 2773   0.0000      14.677607       399.3980 
 2774   0.0000      14.740799       401.1175 
 2775   0.0000      14.858908       404.3315 
 2776   0.0000      15.058644       409.7665 
 2777   0.0000      15.130696       411.7272 
 2778   0.0000      15.194768       413.4707 
 2779   0.0000      15.524048       422.4308 
 2780   0.0000      16.386911       445.9105 
 2781   0.0000      17.191153       467.7951 
 2782   0.0000      17.327566       471.5070 
 2783   0.0000      17.880175       486.5443 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.344883
   1 H :    0.176963
   2 H :    0.137631
   3 C :   -0.279847
   4 H :    0.205823
   5 H :    0.151036
   6 C :    0.370579
   7 H :    0.249717
   8 H :    0.084206
   9 C :   -0.802097
  10 H :    0.174768
  11 H :    0.202732
  12 O :   -0.396643
  13 H :    0.257126
  14 O :   -0.467249
  15 H :    0.285658
  16 O :   -0.704746
  17 H :    0.371067
  18 H :    0.298419
  19 O :   -0.614149
  20 H :    0.276607
  21 H :    0.296535
  22 O :   -0.461754
  23 H :    0.259846
  24 H :    0.212297
  25 O :   -0.493817
  26 H :    0.236576
  27 H :    0.218493
  28 O :   -0.719951
  29 H :    0.386712
  30 H :    0.284289
  31 O :   -0.477719
  32 H :    0.224251
  33 H :    0.272017
  34 O :   -0.488065
  35 H :    0.269326
  36 H :    0.271540
  37 O :   -0.636953
  38 H :    0.301342
  39 H :    0.321116
  40 O :   -0.569717
  41 H :    0.287433
  42 H :    0.305711
  43 O :   -0.484636
  44 H :    0.249248
  45 H :    0.284932
  46 O :   -0.438912
  47 H :    0.254285
  48 H :    0.229630
  49 O :   -0.680787
  50 H :    0.359637
  51 H :    0.357538
  52 O :   -0.588912
  53 H :    0.310793
  54 H :    0.242634
  55 O :   -0.567521
  56 H :    0.299400
  57 H :    0.256185
  58 O :   -0.538133
  59 H :    0.239371
  60 H :    0.316832
  61 O :   -0.639902
  62 H :    0.307623
  63 H :    0.284702
  64 O :   -0.593857
  65 H :    0.328139
  66 H :    0.265864
  67 O :   -0.681755
  68 H :    0.327482
  69 H :    0.355568
  70 O :   -0.529725
  71 H :    0.212674
  72 H :    0.288593
  73 O :   -0.545138
  74 H :    0.271818
  75 H :    0.318494
  76 O :   -0.640219
  77 H :    0.318843
  78 H :    0.265604
  79 O :   -0.555042
  80 H :    0.245594
  81 H :    0.291818
  82 O :   -0.582834
  83 H :    0.279317
  84 H :    0.289239
  85 O :   -0.537328
  86 H :    0.249203
  87 H :    0.308650
  88 O :   -0.532063
  89 H :    0.255772
  90 H :    0.279984
  91 O :   -0.467761
  92 H :    0.298413
  93 H :    0.176911
  94 O :   -0.610035
  95 H :    0.309358
  96 H :    0.297176
  97 O :   -0.475005
  98 H :    0.213715
  99 H :    0.313424
 100 O :   -0.614413
 101 H :    0.309287
 102 H :    0.307143
 103 O :   -0.600590
 104 H :    0.302223
 105 H :    0.275632
 106 O :   -0.507165
 107 H :    0.343595
 108 H :    0.199993
 109 O :   -0.520859
 110 H :    0.268674
 111 H :    0.239363
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.584636
   1 H :    0.156626
   2 H :    0.142076
   3 C :   -0.375910
   4 H :    0.145676
   5 H :    0.207155
   6 C :   -0.440589
   7 H :    0.186531
   8 H :    0.164500
   9 C :   -0.677628
  10 H :    0.188661
  11 H :    0.154862
  12 O :    0.297550
  13 H :    0.034292
  14 O :    0.314698
  15 H :   -0.023173
  16 O :    0.263708
  17 H :   -0.109896
  18 H :   -0.194544
  19 O :    0.230016
  20 H :   -0.196913
  21 H :   -0.104898
  22 O :    0.272700
  23 H :   -0.096351
  24 H :   -0.134847
  25 O :    0.267926
  26 H :   -0.164006
  27 H :   -0.061488
  28 O :    0.201240
  29 H :   -0.114613
  30 H :   -0.112206
  31 O :    0.283274
  32 H :   -0.150904
  33 H :   -0.129508
  34 O :    0.369095
  35 H :   -0.106486
  36 H :   -0.161485
  37 O :    0.140501
  38 H :   -0.098695
  39 H :   -0.084035
  40 O :    0.210646
  41 H :   -0.067279
  42 H :   -0.083131
  43 O :    0.285683
  44 H :   -0.054133
  45 H :   -0.093164
  46 O :    0.333618
  47 H :   -0.024932
  48 H :   -0.175225
  49 O :    0.225155
  50 H :   -0.031163
  51 H :   -0.075418
  52 O :    0.219456
  53 H :   -0.171815
  54 H :   -0.131187
  55 O :    0.199917
  56 H :   -0.050529
  57 H :   -0.203015
  58 O :    0.246271
  59 H :   -0.070226
  60 H :   -0.072230
  61 O :    0.207856
  62 H :   -0.193447
  63 H :   -0.189499
  64 O :    0.161999
  65 H :   -0.068831
  66 H :   -0.141257
  67 O :    0.115112
  68 H :   -0.074548
  69 H :   -0.099150
  70 O :    0.225652
  71 H :   -0.136657
  72 H :   -0.120706
  73 O :    0.263033
  74 H :   -0.078199
  75 H :   -0.066333
  76 O :    0.156772
  77 H :   -0.188933
  78 H :   -0.109195
  79 O :    0.174903
  80 H :   -0.107712
  81 H :   -0.134210
  82 O :    0.227758
  83 H :   -0.181340
  84 H :   -0.111590
  85 O :    0.262776
  86 H :   -0.135516
  87 H :   -0.104804
  88 O :    0.230239
  89 H :   -0.109173
  90 H :   -0.101049
  91 O :    0.211505
  92 H :   -0.056000
  93 H :   -0.160842
  94 O :    0.243897
  95 H :   -0.170482
  96 H :   -0.140902
  97 O :    0.240574
  98 H :   -0.069275
  99 H :   -0.018650
 100 O :    0.228495
 101 H :   -0.058395
 102 H :   -0.172636
 103 O :    0.188717
 104 H :   -0.093521
 105 H :   -0.203458
 106 O :    0.244421
 107 H :   -0.019560
 108 H :   -0.113417
 109 O :    0.287928
 110 H :   -0.106212
 111 H :   -0.151717
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.576080  s :     2.576080
      pz      :     0.871464  p :     2.515546
      px      :     0.886642
      py      :     0.757440
      dz2     :     0.153724  d :     1.012289
      dxz     :     0.201027
      dyz     :     0.231328
      dx2y2   :     0.209385
      dxy     :     0.216825
      f0      :     0.058103  f :     0.480722
      f+1     :     0.032568
      f-1     :     0.077678
      f+2     :     0.093484
      f-2     :     0.054462
      f+3     :     0.076110
      f-3     :     0.088317
  1 H s       :     0.665466  s :     0.665466
      pz      :     0.060184  p :     0.149618
      px      :     0.056373
      py      :     0.033061
      dz2     :     0.007607  d :     0.028290
      dxz     :     0.008229
      dyz     :     0.004387
      dx2y2   :     0.004553
      dxy     :     0.003513
  2 H s       :     0.682075  s :     0.682075
      pz      :     0.042180  p :     0.147621
      px      :     0.065883
      py      :     0.039559
      dz2     :     0.003127  d :     0.028228
      dxz     :     0.008700
      dyz     :     0.002141
      dx2y2   :     0.007341
      dxy     :     0.006920
  3 C s       :     2.556172  s :     2.556172
      pz      :     0.847933  p :     2.595234
      px      :     0.883233
      py      :     0.864067
      dz2     :     0.162500  d :     0.854010
      dxz     :     0.155033
      dyz     :     0.156721
      dx2y2   :     0.153920
      dxy     :     0.225837
      f0      :     0.047191  f :     0.370494
      f+1     :     0.039902
      f-1     :     0.055100
      f+2     :     0.050872
      f-2     :     0.052626
      f+3     :     0.080527
      f-3     :     0.044276
  4 H s       :     0.644236  s :     0.644236
      pz      :     0.046171  p :     0.175580
      px      :     0.062172
      py      :     0.067238
      dz2     :     0.002832  d :     0.034507
      dxz     :     0.003171
      dyz     :     0.007777
      dx2y2   :     0.011705
      dxy     :     0.009022
  5 H s       :     0.623653  s :     0.623653
      pz      :     0.063068  p :     0.141752
      px      :     0.039000
      py      :     0.039685
      dz2     :     0.009010  d :     0.027439
      dxz     :     0.006334
      dyz     :     0.007351
      dx2y2   :     0.001673
      dxy     :     0.003072
  6 C s       :     2.559945  s :     2.559945
      pz      :     0.855349  p :     2.595385
      px      :     0.872541
      py      :     0.867495
      dz2     :     0.194499  d :     0.904230
      dxz     :     0.141698
      dyz     :     0.198171
      dx2y2   :     0.160084
      dxy     :     0.209778
      f0      :     0.069763  f :     0.381029
      f+1     :     0.037288
      f-1     :     0.039533
      f+2     :     0.054859
      f-2     :     0.056064
      f+3     :     0.066969
      f-3     :     0.056554
  7 H s       :     0.640555  s :     0.640555
      pz      :     0.059136  p :     0.145551
      px      :     0.038340
      py      :     0.048075
      dz2     :     0.008837  d :     0.027362
      dxz     :     0.005376
      dyz     :     0.007468
      dx2y2   :     0.002181
      dxy     :     0.003500
  8 H s       :     0.635990  s :     0.635990
      pz      :     0.044857  p :     0.168414
      px      :     0.061584
      py      :     0.061974
      dz2     :     0.002913  d :     0.031096
      dxz     :     0.005157
      dyz     :     0.005834
      dx2y2   :     0.009201
      dxy     :     0.007992
  9 C s       :     2.575051  s :     2.575051
      pz      :     0.887139  p :     2.507397
      px      :     0.732478
      py      :     0.887780
      dz2     :     0.239805  d :     1.085990
      dxz     :     0.235342
      dyz     :     0.131356
      dx2y2   :     0.230415
      dxy     :     0.249073
      f0      :     0.086638  f :     0.509191
      f+1     :     0.059486
      f-1     :     0.040125
      f+2     :     0.099470
      f-2     :     0.037486
      f+3     :     0.076446
      f-3     :     0.109539
 10 H s       :     0.661264  s :     0.661264
      pz      :     0.062843  p :     0.126850
      px      :     0.026969
      py      :     0.037039
      dz2     :     0.008550  d :     0.023224
      dxz     :     0.004803
      dyz     :     0.006933
      dx2y2   :     0.001775
      dxy     :     0.001163
 11 H s       :     0.669037  s :     0.669037
      pz      :     0.040757  p :     0.147677
      px      :     0.036956
      py      :     0.069964
      dz2     :     0.003171  d :     0.028424
      dxz     :     0.000972
      dyz     :     0.008482
      dx2y2   :     0.008403
      dxy     :     0.007396
 12 O s       :     3.094273  s :     3.094273
      pz      :     1.429543  p :     4.154712
      px      :     1.312897
      py      :     1.412272
      dz2     :     0.030695  d :     0.368679
      dxz     :     0.113677
      dyz     :     0.028738
      dx2y2   :     0.075603
      dxy     :     0.119966
      f0      :     0.009616  f :     0.084785
      f+1     :     0.009728
      f-1     :     0.003663
      f+2     :     0.018532
      f-2     :     0.004932
      f+3     :     0.011265
      f-3     :     0.027050
 13 H s       :     0.565042  s :     0.565042
      pz      :     0.120781  p :     0.314273
      px      :     0.069642
      py      :     0.123851
      dz2     :     0.021929  d :     0.086392
      dxz     :     0.012319
      dyz     :     0.022211
      dx2y2   :     0.016623
      dxy     :     0.013310
 14 O s       :     3.096027  s :     3.096027
      pz      :     1.402851  p :     4.168725
      px      :     1.504430
      py      :     1.261444
      dz2     :     0.035873  d :     0.344265
      dxz     :     0.037745
      dyz     :     0.122702
      dx2y2   :     0.064170
      dxy     :     0.083775
      f0      :     0.005060  f :     0.076285
      f+1     :     0.002670
      f-1     :     0.018450
      f+2     :     0.010563
      f-2     :     0.014408
      f+3     :     0.015396
      f-3     :     0.009739
 15 H s       :     0.570156  s :     0.570156
      pz      :     0.136769  p :     0.359310
      px      :     0.104633
      py      :     0.117909
      dz2     :     0.020813  d :     0.093707
      dxz     :     0.017388
      dyz     :     0.023384
      dx2y2   :     0.016116
      dxy     :     0.016006
 16 O s       :     3.180872  s :     3.180872
      pz      :     1.542989  p :     4.394331
      px      :     1.373980
      py      :     1.477362
      dz2     :     0.039744  d :     0.139021
      dxz     :     0.029138
      dyz     :     0.011023
      dx2y2   :     0.024012
      dxy     :     0.035104
      f0      :     0.003323  f :     0.022068
      f+1     :     0.002390
      f-1     :     0.001916
      f+2     :     0.003640
      f-2     :     0.002435
      f+3     :     0.006697
      f-3     :     0.001667
 17 H s       :     0.579173  s :     0.579173
      pz      :     0.101411  p :     0.444562
      px      :     0.125212
      py      :     0.217939
      dz2     :     0.008929  d :     0.086161
      dxz     :     0.008380
      dyz     :     0.020781
      dx2y2   :     0.027012
      dxy     :     0.021058
 18 H s       :     0.598968  s :     0.598968
      pz      :     0.140821  p :     0.487020
      px      :     0.234966
      py      :     0.111233
      dz2     :     0.017455  d :     0.108555
      dxz     :     0.033249
      dyz     :     0.005359
      dx2y2   :     0.021463
      dxy     :     0.031030
 19 O s       :     3.182150  s :     3.182150
      pz      :     1.483331  p :     4.441414
      px      :     1.571750
      py      :     1.386332
      dz2     :     0.033946  d :     0.125522
      dxz     :     0.014088
      dyz     :     0.029895
      dx2y2   :     0.013710
      dxy     :     0.033883
      f0      :     0.002995  f :     0.020898
      f+1     :     0.001336
      f-1     :     0.006456
      f+2     :     0.002336
      f-2     :     0.002428
      f+3     :     0.003969
      f-3     :     0.001379
 20 H s       :     0.608893  s :     0.608893
      pz      :     0.104620  p :     0.481875
      px      :     0.176764
      py      :     0.200491
      dz2     :     0.008639  d :     0.106145
      dxz     :     0.010572
      dyz     :     0.025049
      dx2y2   :     0.033780
      dxy     :     0.028104
 21 H s       :     0.607038  s :     0.607038
      pz      :     0.203808  p :     0.401777
      px      :     0.101844
      py      :     0.096125
      dz2     :     0.031967  d :     0.096083
      dxz     :     0.022693
      dyz     :     0.025164
      dx2y2   :     0.007130
      dxy     :     0.009130
 22 O s       :     3.179867  s :     3.179867
      pz      :     1.444352  p :     4.421347
      px      :     1.561663
      py      :     1.415332
      dz2     :     0.039764  d :     0.107092
      dxz     :     0.014775
      dyz     :     0.014793
      dx2y2   :     0.015718
      dxy     :     0.022042
      f0      :     0.003196  f :     0.018995
      f+1     :     0.004416
      f-1     :     0.004274
      f+2     :     0.001275
      f-2     :     0.000714
      f+3     :     0.002975
      f-3     :     0.002145
 23 H s       :     0.620414  s :     0.620414
      pz      :     0.178422  p :     0.378070
      px      :     0.115302
      py      :     0.084345
      dz2     :     0.034679  d :     0.097867
      dxz     :     0.028121
      dyz     :     0.022060
      dx2y2   :     0.007311
      dxy     :     0.005696
 24 H s       :     0.631727  s :     0.631727
      pz      :     0.096775  p :     0.397310
      px      :     0.121511
      py      :     0.179025
      dz2     :     0.008456  d :     0.105810
      dxz     :     0.004480
      dyz     :     0.028787
      dx2y2   :     0.032019
      dxy     :     0.032069
 25 O s       :     3.187102  s :     3.187102
      pz      :     1.453254  p :     4.420955
      px      :     1.554739
      py      :     1.412962
      dz2     :     0.020430  d :     0.104786
      dxz     :     0.025079
      dyz     :     0.014129
      dx2y2   :     0.037230
      dxy     :     0.007918
      f0      :     0.001169  f :     0.019232
      f+1     :     0.004581
      f-1     :     0.003518
      f+2     :     0.003757
      f-2     :     0.000916
      f+3     :     0.001193
      f-3     :     0.004097
 26 H s       :     0.623500  s :     0.623500
      pz      :     0.097979  p :     0.434373
      px      :     0.113001
      py      :     0.223392
      dz2     :     0.010245  d :     0.106133
      dxz     :     0.000749
      dyz     :     0.031910
      dx2y2   :     0.026516
      dxy     :     0.036713
 27 H s       :     0.619388  s :     0.619388
      pz      :     0.148703  p :     0.350899
      px      :     0.124284
      py      :     0.077913
      dz2     :     0.030494  d :     0.091201
      dxz     :     0.025434
      dyz     :     0.016989
      dx2y2   :     0.010417
      dxy     :     0.007867
 28 O s       :     3.210093  s :     3.210093
      pz      :     1.600214  p :     4.423377
      px      :     1.316299
      py      :     1.506863
      dz2     :     0.055197  d :     0.143447
      dxz     :     0.014924
      dyz     :     0.006182
      dx2y2   :     0.029088
      dxy     :     0.038055
      f0      :     0.002918  f :     0.021843
      f+1     :     0.004408
      f-1     :     0.002173
      f+2     :     0.000617
      f-2     :     0.000242
      f+3     :     0.007786
      f-3     :     0.003699
 29 H s       :     0.578162  s :     0.578162
      pz      :     0.094534  p :     0.447468
      px      :     0.105031
      py      :     0.247903
      dz2     :     0.008434  d :     0.088983
      dxz     :     0.008339
      dyz     :     0.021743
      dx2y2   :     0.028472
      dxy     :     0.021995
 30 H s       :     0.596116  s :     0.596116
      pz      :     0.099666  p :     0.424736
      px      :     0.210304
      py      :     0.114765
      dz2     :     0.008704  d :     0.091354
      dxz     :     0.028503
      dyz     :     0.002403
      dx2y2   :     0.022102
      dxy     :     0.029642
 31 O s       :     3.177616  s :     3.177616
      pz      :     1.371661  p :     4.457472
      px      :     1.474015
      py      :     1.611796
      dz2     :     0.019647  d :     0.065469
      dxz     :     0.013997
      dyz     :     0.014959
      dx2y2   :     0.014796
      dxy     :     0.002070
      f0      :     0.003207  f :     0.016169
      f+1     :     0.001480
      f-1     :     0.004074
      f+2     :     0.003707
      f-2     :     0.000578
      f+3     :     0.002790
      f-3     :     0.000334
 32 H s       :     0.642631  s :     0.642631
      pz      :     0.162562  p :     0.403737
      px      :     0.101314
      py      :     0.139861
      dz2     :     0.033954  d :     0.104536
      dxz     :     0.027118
      dyz     :     0.030327
      dx2y2   :     0.006950
      dxy     :     0.006187
 33 H s       :     0.628327  s :     0.628327
      pz      :     0.097879  p :     0.395399
      px      :     0.180493
      py      :     0.117027
      dz2     :     0.018132  d :     0.105782
      dxz     :     0.025354
      dyz     :     0.006830
      dx2y2   :     0.024391
      dxy     :     0.031075
 34 O s       :     3.136308  s :     3.136308
      pz      :     1.496572  p :     4.359020
      px      :     1.340799
      py      :     1.521649
      dz2     :     0.027732  d :     0.114130
      dxz     :     0.015270
      dyz     :     0.014971
      dx2y2   :     0.027195
      dxy     :     0.028963
      f0      :     0.001257  f :     0.021447
      f+1     :     0.003524
      f-1     :     0.003236
      f+2     :     0.002162
      f-2     :     0.002649
      f+3     :     0.006159
      f-3     :     0.002459
 35 H s       :     0.619032  s :     0.619032
      pz      :     0.146719  p :     0.382052
      px      :     0.087066
      py      :     0.148268
      dz2     :     0.030615  d :     0.105402
      dxz     :     0.015596
      dyz     :     0.024755
      dx2y2   :     0.019558
      dxy     :     0.014877
 36 H s       :     0.618273  s :     0.618273
      pz      :     0.106988  p :     0.439634
      px      :     0.221991
      py      :     0.110656
      dz2     :     0.010012  d :     0.103578
      dxz     :     0.032727
      dyz     :     0.001561
      dx2y2   :     0.024969
      dxy     :     0.034310
 37 O s       :     3.238409  s :     3.238409
      pz      :     1.448006  p :     4.535894
      px      :     1.701731
      py      :     1.386156
      dz2     :     0.031941  d :     0.067728
      dxz     :     0.003440
      dyz     :     0.007424
      dx2y2   :     0.024019
      dxy     :     0.000903
      f0      :     0.006564  f :     0.017469
      f+1     :     0.000874
      f-1     :     0.004904
      f+2     :     0.000554
      f-2     :     0.000162
      f+3     :     0.000988
      f-3     :     0.003424
 38 H s       :     0.606470  s :     0.606470
      pz      :     0.207631  p :     0.399973
      px      :     0.110420
      py      :     0.081923
      dz2     :     0.034460  d :     0.092251
      dxz     :     0.030671
      dyz     :     0.022966
      dx2y2   :     0.002231
      dxy     :     0.001924
 39 H s       :     0.619924  s :     0.619924
      pz      :     0.087552  p :     0.368884
      px      :     0.111049
      py      :     0.170282
      dz2     :     0.008421  d :     0.095227
      dxz     :     0.000002
      dyz     :     0.028360
      dx2y2   :     0.024542
      dxy     :     0.033902
 40 O s       :     3.208721  s :     3.208721
      pz      :     1.316352  p :     4.493400
      px      :     1.692610
      py      :     1.484438
      dz2     :     0.024459  d :     0.070725
      dxz     :     0.001923
      dyz     :     0.024406
      dx2y2   :     0.014367
      dxy     :     0.005570
      f0      :     0.004743  f :     0.016508
      f+1     :     0.001047
      f-1     :     0.003822
      f+2     :     0.004149
      f-2     :     0.000298
      f+3     :     0.001092
      f-3     :     0.001357
 41 H s       :     0.617011  s :     0.617011
      pz      :     0.155080  p :     0.356679
      px      :     0.107991
      py      :     0.093608
      dz2     :     0.029676  d :     0.093589
      dxz     :     0.031105
      dyz     :     0.029266
      dx2y2   :     0.001424
      dxy     :     0.002117
 42 H s       :     0.622398  s :     0.622398
      pz      :     0.092432  p :     0.365251
      px      :     0.110736
      py      :     0.162083
      dz2     :     0.019059  d :     0.095482
      dxz     :     0.010679
      dyz     :     0.022717
      dx2y2   :     0.019397
      dxy     :     0.023630
 43 O s       :     3.195911  s :     3.195911
      pz      :     1.369506  p :     4.361194
      px      :     1.481445
      py      :     1.510243
      dz2     :     0.047058  d :     0.131333
      dxz     :     0.025936
      dyz     :     0.007217
      dx2y2   :     0.021841
      dxy     :     0.029282
      f0      :     0.007647  f :     0.025879
      f+1     :     0.004972
      f-1     :     0.002740
      f+2     :     0.001843
      f-2     :     0.001717
      f+3     :     0.003087
      f-3     :     0.003872
 44 H s       :     0.612580  s :     0.612580
      pz      :     0.078543  p :     0.347782
      px      :     0.149454
      py      :     0.119785
      dz2     :     0.012333  d :     0.093771
      dxz     :     0.016314
      dyz     :     0.009581
      dx2y2   :     0.030334
      dxy     :     0.025208
 45 H s       :     0.593824  s :     0.593824
      pz      :     0.213953  p :     0.403673
      px      :     0.096623
      py      :     0.093096
      dz2     :     0.032548  d :     0.095668
      dxz     :     0.031862
      dyz     :     0.029883
      dx2y2   :     0.000526
      dxy     :     0.000849
 46 O s       :     3.165556  s :     3.165556
      pz      :     1.634935  p :     4.383600
      px      :     1.387605
      py      :     1.361060
      dz2     :     0.015228  d :     0.095588
      dxz     :     0.006793
      dyz     :     0.009820
      dx2y2   :     0.033369
      dxy     :     0.030379
      f0      :     0.002080  f :     0.021637
      f+1     :     0.001861
      f-1     :     0.001736
      f+2     :     0.001920
      f-2     :     0.001265
      f+3     :     0.005464
      f-3     :     0.007311
 47 H s       :     0.606100  s :     0.606100
      pz      :     0.098409  p :     0.330658
      px      :     0.159505
      py      :     0.072744
      dz2     :     0.009459  d :     0.088175
      dxz     :     0.026699
      dyz     :     0.003485
      dx2y2   :     0.027483
      dxy     :     0.021049
 48 H s       :     0.641363  s :     0.641363
      pz      :     0.137546  p :     0.419892
      px      :     0.103553
      py      :     0.178794
      dz2     :     0.014712  d :     0.113970
      dxz     :     0.003190
      dyz     :     0.038235
      dx2y2   :     0.025165
      dxy     :     0.032668
 49 O s       :     3.216830  s :     3.216830
      pz      :     1.538165  p :     4.443859
      px      :     1.576260
      py      :     1.329434
      dz2     :     0.018725  d :     0.094081
      dxz     :     0.014775
      dyz     :     0.027872
      dx2y2   :     0.017037
      dxy     :     0.015673
      f0      :     0.002832  f :     0.020075
      f+1     :     0.001245
      f-1     :     0.002523
      f+2     :     0.004027
      f-2     :     0.004826
      f+3     :     0.000973
      f-3     :     0.003651
 50 H s       :     0.598439  s :     0.598439
      pz      :     0.118944  p :     0.343150
      px      :     0.136334
      py      :     0.087872
      dz2     :     0.017873  d :     0.089574
      dxz     :     0.019682
      dyz     :     0.014665
      dx2y2   :     0.021618
      dxy     :     0.015737
 51 H s       :     0.613421  s :     0.613421
      pz      :     0.113901  p :     0.366552
      px      :     0.102667
      py      :     0.149984
      dz2     :     0.012379  d :     0.095445
      dxz     :     0.003552
      dyz     :     0.030589
      dx2y2   :     0.020152
      dxy     :     0.028773
 52 O s       :     3.188677  s :     3.188677
      pz      :     1.460549  p :     4.498633
      px      :     1.512360
      py      :     1.525725
      dz2     :     0.032488  d :     0.075888
      dxz     :     0.015205
      dyz     :     0.004588
      dx2y2   :     0.001747
      dxy     :     0.021861
      f0      :     0.005996  f :     0.017345
      f+1     :     0.003821
      f-1     :     0.002181
      f+2     :     0.000422
      f-2     :     0.000397
      f+3     :     0.002673
      f-3     :     0.001855
 53 H s       :     0.599998  s :     0.599998
      pz      :     0.252884  p :     0.470828
      px      :     0.116829
      py      :     0.101115
      dz2     :     0.035532  d :     0.100990
      dxz     :     0.029507
      dyz     :     0.029446
      dx2y2   :     0.003050
      dxy     :     0.003455
 54 H s       :     0.629635  s :     0.629635
      pz      :     0.091747  p :     0.401363
      px      :     0.150968
      py      :     0.158648
      dz2     :     0.008949  d :     0.100188
      dxz     :     0.014753
      dyz     :     0.015448
      dx2y2   :     0.036050
      dxy     :     0.024988
 55 O s       :     3.202783  s :     3.202783
      pz      :     1.417024  p :     4.513961
      px      :     1.588542
      py      :     1.508395
      dz2     :     0.028980  d :     0.068248
      dxz     :     0.011832
      dyz     :     0.004640
      dx2y2   :     0.005354
      dxy     :     0.017441
      f0      :     0.004488  f :     0.015091
      f+1     :     0.002746
      f-1     :     0.002383
      f+2     :     0.000995
      f-2     :     0.000196
      f+3     :     0.003547
      f-3     :     0.000737
 56 H s       :     0.622613  s :     0.622613
      pz      :     0.164058  p :     0.341461
      px      :     0.097288
      py      :     0.080114
      dz2     :     0.032333  d :     0.086455
      dxz     :     0.026020
      dyz     :     0.021920
      dx2y2   :     0.003159
      dxy     :     0.003023
 57 H s       :     0.641106  s :     0.641106
      pz      :     0.097592  p :     0.453406
      px      :     0.156619
      py      :     0.199195
      dz2     :     0.011243  d :     0.108502
      dxz     :     0.009189
      dyz     :     0.021747
      dx2y2   :     0.037579
      dxy     :     0.028744
 58 O s       :     3.203291  s :     3.203291
      pz      :     1.350426  p :     4.397790
      px      :     1.481194
      py      :     1.566171
      dz2     :     0.017480  d :     0.130216
      dxz     :     0.040212
      dyz     :     0.024136
      dx2y2   :     0.013157
      dxy     :     0.035231
      f0      :     0.001905  f :     0.022431
      f+1     :     0.004472
      f-1     :     0.002694
      f+2     :     0.004661
      f-2     :     0.003730
      f+3     :     0.003482
      f-3     :     0.001489
 59 H s       :     0.619571  s :     0.619571
      pz      :     0.129123  p :     0.355863
      px      :     0.108021
      py      :     0.118719
      dz2     :     0.026152  d :     0.094792
      dxz     :     0.024651
      dyz     :     0.023286
      dx2y2   :     0.010101
      dxy     :     0.010603
 60 H s       :     0.589573  s :     0.589573
      pz      :     0.124561  p :     0.394621
      px      :     0.179043
      py      :     0.091018
      dz2     :     0.019006  d :     0.088035
      dxz     :     0.023486
      dyz     :     0.012935
      dx2y2   :     0.015448
      dxy     :     0.017160
 61 O s       :     3.183113  s :     3.183113
      pz      :     1.646694  p :     4.507056
      px      :     1.337035
      py      :     1.523327
      dz2     :     0.012543  d :     0.085816
      dxz     :     0.004531
      dyz     :     0.006067
      dx2y2   :     0.033829
      dxy     :     0.028846
      f0      :     0.001445  f :     0.016159
      f+1     :     0.002313
      f-1     :     0.000787
      f+2     :     0.001012
      f-2     :     0.001408
      f+3     :     0.006451
      f-3     :     0.002743
 62 H s       :     0.608935  s :     0.608935
      pz      :     0.127398  p :     0.483496
      px      :     0.131748
      py      :     0.224350
      dz2     :     0.012767  d :     0.101016
      dxz     :     0.010198
      dyz     :     0.025941
      dx2y2   :     0.029977
      dxy     :     0.022134
 63 H s       :     0.615240  s :     0.615240
      pz      :     0.119619  p :     0.472619
      px      :     0.248538
      py      :     0.104461
      dz2     :     0.008426  d :     0.101640
      dxz     :     0.036043
      dyz     :     0.000717
      dx2y2   :     0.024026
      dxy     :     0.032429
 64 O s       :     3.227760  s :     3.227760
      pz      :     1.608356  p :     4.518879
      px      :     1.403076
      py      :     1.507446
      dz2     :     0.005153  d :     0.073846
      dxz     :     0.025400
      dyz     :     0.008509
      dx2y2   :     0.018800
      dxy     :     0.015984
      f0      :     0.002085  f :     0.017516
      f+1     :     0.000950
      f-1     :     0.000632
      f+2     :     0.005645
      f-2     :     0.003243
      f+3     :     0.004336
      f-3     :     0.000626
 65 H s       :     0.623103  s :     0.623103
      pz      :     0.129636  p :     0.355050
      px      :     0.137701
      py      :     0.087713
      dz2     :     0.018971  d :     0.090678
      dxz     :     0.026496
      dyz     :     0.007493
      dx2y2   :     0.018039
      dxy     :     0.019678
 66 H s       :     0.619123  s :     0.619123
      pz      :     0.130359  p :     0.420455
      px      :     0.121111
      py      :     0.168985
      dz2     :     0.012665  d :     0.101679
      dxz     :     0.011409
      dyz     :     0.024426
      dx2y2   :     0.032387
      dxy     :     0.020793
 67 O s       :     3.241697  s :     3.241697
      pz      :     1.595283  p :     4.534331
      px      :     1.503606
      py      :     1.435442
      dz2     :     0.013417  d :     0.090375
      dxz     :     0.024152
      dyz     :     0.007441
      dx2y2   :     0.024977
      dxy     :     0.020389
      f0      :     0.000773  f :     0.018484
      f+1     :     0.003189
      f-1     :     0.002006
      f+2     :     0.004491
      f-2     :     0.001566
      f+3     :     0.003761
      f-3     :     0.002699
 68 H s       :     0.616548  s :     0.616548
      pz      :     0.098831  p :     0.366161
      px      :     0.090168
      py      :     0.177162
      dz2     :     0.008280  d :     0.091838
      dxz     :     0.003957
      dyz     :     0.025745
      dx2y2   :     0.027943
      dxy     :     0.025914
 69 H s       :     0.593421  s :     0.593421
      pz      :     0.159107  p :     0.416568
      px      :     0.176400
      py      :     0.081061
      dz2     :     0.023733  d :     0.089161
      dxz     :     0.024573
      dyz     :     0.011384
      dx2y2   :     0.015643
      dxy     :     0.013827
 70 O s       :     3.198966  s :     3.198966
      pz      :     1.515859  p :     4.491652
      px      :     1.642403
      py      :     1.333390
      dz2     :     0.007271  d :     0.066607
      dxz     :     0.006260
      dyz     :     0.031535
      dx2y2   :     0.012936
      dxy     :     0.008606
      f0      :     0.002693  f :     0.017123
      f+1     :     0.001081
      f-1     :     0.005016
      f+2     :     0.003656
      f-2     :     0.002029
      f+3     :     0.000989
      f-3     :     0.001659
 71 H s       :     0.620862  s :     0.620862
      pz      :     0.124008  p :     0.415619
      px      :     0.123550
      py      :     0.168061
      dz2     :     0.012538  d :     0.100177
      dxz     :     0.007512
      dyz     :     0.030276
      dx2y2   :     0.022096
      dxy     :     0.027755
 72 H s       :     0.629241  s :     0.629241
      pz      :     0.162949  p :     0.389231
      px      :     0.124044
      py      :     0.102239
      dz2     :     0.029994  d :     0.102233
      dxz     :     0.023064
      dyz     :     0.022896
      dx2y2   :     0.013465
      dxy     :     0.012815
 73 O s       :     3.197218  s :     3.197218
      pz      :     1.580705  p :     4.430195
      px      :     1.327311
      py      :     1.522179
      dz2     :     0.019574  d :     0.091175
      dxz     :     0.013916
      dyz     :     0.007878
      dx2y2   :     0.011366
      dxy     :     0.038441
      f0      :     0.001211  f :     0.018379
      f+1     :     0.002053
      f-1     :     0.001953
      f+2     :     0.000775
      f-2     :     0.003990
      f+3     :     0.002968
      f-3     :     0.005429
 74 H s       :     0.616357  s :     0.616357
      pz      :     0.102735  p :     0.364551
      px      :     0.121865
      py      :     0.139952
      dz2     :     0.008301  d :     0.097290
      dxz     :     0.020438
      dyz     :     0.012625
      dx2y2   :     0.029346
      dxy     :     0.026580
 75 H s       :     0.603532  s :     0.603532
      pz      :     0.128466  p :     0.364827
      px      :     0.113416
      py      :     0.122945
      dz2     :     0.021254  d :     0.097974
      dxz     :     0.020370
      dyz     :     0.014992
      dx2y2   :     0.019175
      dxy     :     0.022184
 76 O s       :     3.220429  s :     3.220429
      pz      :     1.572168  p :     4.512087
      px      :     1.411742
      py      :     1.528177
      dz2     :     0.007292  d :     0.093571
      dxz     :     0.026084
      dyz     :     0.023936
      dx2y2   :     0.012482
      dxy     :     0.023777
      f0      :     0.002686  f :     0.017140
      f+1     :     0.001222
      f-1     :     0.001939
      f+2     :     0.003663
      f-2     :     0.004336
      f+3     :     0.001914
      f-3     :     0.001380
 77 H s       :     0.583639  s :     0.583639
      pz      :     0.197906  p :     0.504662
      px      :     0.115024
      py      :     0.191731
      dz2     :     0.024334  d :     0.100632
      dxz     :     0.016734
      dyz     :     0.024537
      dx2y2   :     0.019880
      dxy     :     0.015147
 78 H s       :     0.599597  s :     0.599597
      pz      :     0.138318  p :     0.421374
      px      :     0.184408
      py      :     0.098648
      dz2     :     0.012130  d :     0.088224
      dxz     :     0.025194
      dyz     :     0.008088
      dx2y2   :     0.022288
      dxy     :     0.020523
 79 O s       :     3.206062  s :     3.206062
      pz      :     1.448088  p :     4.517847
      px      :     1.623177
      py      :     1.446582
      dz2     :     0.014432  d :     0.082938
      dxz     :     0.017038
      dyz     :     0.020105
      dx2y2   :     0.022242
      dxy     :     0.009121
      f0      :     0.002227  f :     0.018251
      f+1     :     0.004898
      f-1     :     0.001408
      f+2     :     0.003298
      f-2     :     0.001691
      f+3     :     0.002402
      f-3     :     0.002327
 80 H s       :     0.629549  s :     0.629549
      pz      :     0.154165  p :     0.378022
      px      :     0.135108
      py      :     0.088749
      dz2     :     0.032679  d :     0.100140
      dxz     :     0.028483
      dyz     :     0.021755
      dx2y2   :     0.009613
      dxy     :     0.007610
 81 H s       :     0.609752  s :     0.609752
      pz      :     0.102633  p :     0.424777
      px      :     0.112421
      py      :     0.209723
      dz2     :     0.013833  d :     0.099681
      dxz     :     0.005677
      dyz     :     0.024184
      dx2y2   :     0.024581
      dxy     :     0.031406
 82 O s       :     3.193957  s :     3.193957
      pz      :     1.319358  p :     4.445639
      px      :     1.626717
      py      :     1.499565
      dz2     :     0.020403  d :     0.111971
      dxz     :     0.016835
      dyz     :     0.044028
      dx2y2   :     0.016589
      dxy     :     0.014116
      f0      :     0.003094  f :     0.020675
      f+1     :     0.002796
      f-1     :     0.004099
      f+2     :     0.004424
      f-2     :     0.003525
      f+3     :     0.001120
      f-3     :     0.001616
 83 H s       :     0.607953  s :     0.607953
      pz      :     0.210464  p :     0.473139
      px      :     0.134683
      py      :     0.127992
      dz2     :     0.028328  d :     0.100247
      dxz     :     0.027754
      dyz     :     0.028888
      dx2y2   :     0.007950
      dxy     :     0.007327
 84 H s       :     0.612008  s :     0.612008
      pz      :     0.106915  p :     0.402748
      px      :     0.109740
      py      :     0.186093
      dz2     :     0.021438  d :     0.096834
      dxz     :     0.013288
      dyz     :     0.022760
      dx2y2   :     0.018564
      dxy     :     0.020784
 85 O s       :     3.182659  s :     3.182659
      pz      :     1.308861  p :     4.452499
      px      :     1.626161
      py      :     1.517477
      dz2     :     0.020967  d :     0.083701
      dxz     :     0.006500
      dyz     :     0.031316
      dx2y2   :     0.014918
      dxy     :     0.009999
      f0      :     0.003975  f :     0.018365
      f+1     :     0.000825
      f-1     :     0.005754
      f+2     :     0.002043
      f-2     :     0.003261
      f+3     :     0.001543
      f-3     :     0.000964
 86 H s       :     0.618365  s :     0.618365
      pz      :     0.101088  p :     0.415698
      px      :     0.133727
      py      :     0.180882
      dz2     :     0.021617  d :     0.101453
      dxz     :     0.014390
      dyz     :     0.020869
      dx2y2   :     0.023937
      dxy     :     0.020640
 87 H s       :     0.620090  s :     0.620090
      pz      :     0.150846  p :     0.382454
      px      :     0.113613
      py      :     0.117995
      dz2     :     0.029024  d :     0.102260
      dxz     :     0.031910
      dyz     :     0.033113
      dx2y2   :     0.003914
      dxy     :     0.004300
 88 O s       :     3.218880  s :     3.218880
      pz      :     1.309559  p :     4.469829
      px      :     1.551583
      py      :     1.608687
      dz2     :     0.011686  d :     0.063716
      dxz     :     0.023650
      dyz     :     0.019032
      dx2y2   :     0.004088
      dxy     :     0.005259
      f0      :     0.001575  f :     0.017336
      f+1     :     0.003170
      f-1     :     0.004404
      f+2     :     0.001767
      f-2     :     0.005106
      f+3     :     0.000455
      f-3     :     0.000859
 89 H s       :     0.630574  s :     0.630574
      pz      :     0.107679  p :     0.379837
      px      :     0.149250
      py      :     0.122908
      dz2     :     0.022856  d :     0.098762
      dxz     :     0.021918
      dyz     :     0.018419
      dx2y2   :     0.018657
      dxy     :     0.016912
 90 H s       :     0.625838  s :     0.625838
      pz      :     0.129760  p :     0.377132
      px      :     0.113325
      py      :     0.134047
      dz2     :     0.025999  d :     0.098079
      dxz     :     0.025941
      dyz     :     0.026822
      dx2y2   :     0.010559
      dxy     :     0.008758
 91 O s       :     3.226503  s :     3.226503
      pz      :     1.555470  p :     4.473415
      px      :     1.451679
      py      :     1.466266
      dz2     :     0.004257  d :     0.069610
      dxz     :     0.017948
      dyz     :     0.012531
      dx2y2   :     0.019674
      dxy     :     0.015200
      f0      :     0.001899  f :     0.018967
      f+1     :     0.001158
      f-1     :     0.001148
      f+2     :     0.003932
      f-2     :     0.002864
      f+3     :     0.003587
      f-3     :     0.004379
 92 H s       :     0.603786  s :     0.603786
      pz      :     0.097379  p :     0.361260
      px      :     0.087619
      py      :     0.176262
      dz2     :     0.011981  d :     0.090954
      dxz     :     0.005091
      dyz     :     0.024387
      dx2y2   :     0.026279
      dxy     :     0.023215
 93 H s       :     0.643808  s :     0.643808
      pz      :     0.137615  p :     0.410154
      px      :     0.150763
      py      :     0.121776
      dz2     :     0.023855  d :     0.106880
      dxz     :     0.024074
      dyz     :     0.013843
      dx2y2   :     0.020274
      dxy     :     0.024834
 94 O s       :     3.179042  s :     3.179042
      pz      :     1.523579  p :     4.492678
      px      :     1.629587
      py      :     1.339512
      dz2     :     0.007646  d :     0.067771
      dxz     :     0.006892
      dyz     :     0.031822
      dx2y2   :     0.012443
      dxy     :     0.008968
      f0      :     0.002459  f :     0.016611
      f+1     :     0.001228
      f-1     :     0.005138
      f+2     :     0.002808
      f-2     :     0.002074
      f+3     :     0.001357
      f-3     :     0.001548
 95 H s       :     0.617216  s :     0.617216
      pz      :     0.183848  p :     0.450768
      px      :     0.128183
      py      :     0.138737
      dz2     :     0.030216  d :     0.102498
      dxz     :     0.022421
      dyz     :     0.022862
      dx2y2   :     0.013435
      dxy     :     0.013565
 96 H s       :     0.629135  s :     0.629135
      pz      :     0.126632  p :     0.403872
      px      :     0.126509
      py      :     0.150730
      dz2     :     0.012967  d :     0.107894
      dxz     :     0.008647
      dyz     :     0.031247
      dx2y2   :     0.025902
      dxy     :     0.029131
 97 O s       :     3.225835  s :     3.225835
      pz      :     1.356393  p :     4.401885
      px      :     1.545341
      py      :     1.500151
      dz2     :     0.040641  d :     0.109965
      dxz     :     0.007820
      dyz     :     0.007969
      dx2y2   :     0.005840
      dxy     :     0.047696
      f0      :     0.008070  f :     0.021741
      f+1     :     0.002556
      f-1     :     0.002244
      f+2     :     0.000128
      f-2     :     0.002570
      f+3     :     0.003089
      f-3     :     0.003084
 98 H s       :     0.621701  s :     0.621701
      pz      :     0.079090  p :     0.353769
      px      :     0.131911
      py      :     0.142768
      dz2     :     0.013508  d :     0.093805
      dxz     :     0.010392
      dyz     :     0.015121
      dx2y2   :     0.029613
      dxy     :     0.025170
 99 H s       :     0.600835  s :     0.600835
      pz      :     0.157189  p :     0.330186
      px      :     0.088951
      py      :     0.084046
      dz2     :     0.031241  d :     0.087629
      dxz     :     0.028618
      dyz     :     0.027223
      dx2y2   :     0.000387
      dxy     :     0.000160
100 O s       :     3.205128  s :     3.205128
      pz      :     1.353668  p :     4.440749
      px      :     1.517414
      py      :     1.569667
      dz2     :     0.018826  d :     0.105121
      dxz     :     0.043296
      dyz     :     0.016542
      dx2y2   :     0.009906
      dxy     :     0.016550
      f0      :     0.003291  f :     0.020507
      f+1     :     0.005846
      f-1     :     0.000316
      f+2     :     0.002636
      f-2     :     0.005597
      f+3     :     0.001428
      f-3     :     0.001393
101 H s       :     0.611541  s :     0.611541
      pz      :     0.097363  p :     0.353743
      px      :     0.127616
      py      :     0.128764
      dz2     :     0.019667  d :     0.093111
      dxz     :     0.018220
      dyz     :     0.016166
      dx2y2   :     0.020430
      dxy     :     0.018629
102 H s       :     0.592200  s :     0.592200
      pz      :     0.227476  p :     0.482946
      px      :     0.149708
      py      :     0.105761
      dz2     :     0.027998  d :     0.097490
      dxz     :     0.028139
      dyz     :     0.023288
      dx2y2   :     0.008906
      dxy     :     0.009160
103 O s       :     3.205838  s :     3.205838
      pz      :     1.651079  p :     4.513913
      px      :     1.557865
      py      :     1.304968
      dz2     :     0.012104  d :     0.074234
      dxz     :     0.005802
      dyz     :     0.008969
      dx2y2   :     0.008009
      dxy     :     0.039351
      f0      :     0.001429  f :     0.017297
      f+1     :     0.001237
      f-1     :     0.001434
      f+2     :     0.000574
      f-2     :     0.003047
      f+3     :     0.006589
      f-3     :     0.002987
104 H s       :     0.606961  s :     0.606961
      pz      :     0.108712  p :     0.393289
      px      :     0.149098
      py      :     0.135479
      dz2     :     0.008354  d :     0.093271
      dxz     :     0.011220
      dyz     :     0.021210
      dx2y2   :     0.026316
      dxy     :     0.026171
105 H s       :     0.628464  s :     0.628464
      pz      :     0.141598  p :     0.468238
      px      :     0.172515
      py      :     0.154125
      dz2     :     0.016127  d :     0.106756
      dxz     :     0.015632
      dyz     :     0.021834
      dx2y2   :     0.027358
      dxy     :     0.025804
106 O s       :     3.203630  s :     3.203630
      pz      :     1.284922  p :     4.437439
      px      :     1.491316
      py      :     1.661201
      dz2     :     0.021493  d :     0.095110
      dxz     :     0.038165
      dyz     :     0.006873
      dx2y2   :     0.022859
      dxy     :     0.005720
      f0      :     0.002047  f :     0.019400
      f+1     :     0.007164
      f-1     :     0.001335
      f+2     :     0.002882
      f-2     :     0.002859
      f+3     :     0.002098
      f-3     :     0.001016
107 H s       :     0.599016  s :     0.599016
      pz      :     0.136059  p :     0.333429
      px      :     0.098927
      py      :     0.098443
      dz2     :     0.025052  d :     0.087115
      dxz     :     0.027784
      dyz     :     0.025787
      dx2y2   :     0.004177
      dxy     :     0.004314
108 H s       :     0.638240  s :     0.638240
      pz      :     0.106282  p :     0.376046
      px      :     0.145670
      py      :     0.124094
      dz2     :     0.022473  d :     0.099131
      dxz     :     0.023945
      dyz     :     0.018314
      dx2y2   :     0.017397
      dxy     :     0.017003
109 O s       :     3.178772  s :     3.178772
      pz      :     1.437916  p :     4.424528
      px      :     1.474421
      py      :     1.512191
      dz2     :     0.009555  d :     0.088178
      dxz     :     0.032602
      dyz     :     0.018510
      dx2y2   :     0.007774
      dxy     :     0.019736
      f0      :     0.002389  f :     0.020594
      f+1     :     0.002533
      f-1     :     0.001904
      f+2     :     0.003584
      f-2     :     0.005427
      f+3     :     0.001216
      f-3     :     0.003542
110 H s       :     0.608148  s :     0.608148
      pz      :     0.163014  p :     0.401233
      px      :     0.118012
      py      :     0.120207
      dz2     :     0.027800  d :     0.096832
      dxz     :     0.021964
      dyz     :     0.019999
      dx2y2   :     0.012401
      dxy     :     0.014667
111 H s       :     0.636834  s :     0.636834
      pz      :     0.111245  p :     0.405773
      px      :     0.171239
      py      :     0.123290
      dz2     :     0.019021  d :     0.109109
      dxz     :     0.023943
      dyz     :     0.010965
      dx2y2   :     0.029143
      dxy     :     0.026037
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 


                      *****************************
                      * 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      6.3449     6.0000    -0.3449     3.6391     3.6391    -0.0000
  1 H      0.8230     1.0000     0.1770     0.9728     0.9728    -0.0000
  2 H      0.8624     1.0000     0.1376     0.9788     0.9788    -0.0000
  3 C      6.2798     6.0000    -0.2798     3.5475     3.5475     0.0000
  4 H      0.7942     1.0000     0.2058     0.9379     0.9379     0.0000
  5 H      0.8490     1.0000     0.1510     1.0182     1.0182     0.0000
  6 C      5.6294     6.0000     0.3706     2.2892     2.2892     0.0000
  7 H      0.7503     1.0000     0.2497     0.8918     0.8918     0.0000
  8 H      0.9158     1.0000     0.0842     1.0714     1.0714     0.0000
  9 C      6.8021     6.0000    -0.8021     3.8784     3.8784     0.0000
 10 H      0.8252     1.0000     0.1748     0.9563     0.9563     0.0000
 11 H      0.7973     1.0000     0.2027     0.9448     0.9448     0.0000
 12 O      8.3966     8.0000    -0.3966     1.4863     1.4863    -0.0000
 13 H      0.7429     1.0000     0.2571     0.9931     0.9931    -0.0000
 14 O      8.4672     8.0000    -0.4672     1.7589     1.7589     0.0000
 15 H      0.7143     1.0000     0.2857     0.9314     0.9314     0.0000
 16 O      8.7047     8.0000    -0.7047     2.1313     2.1313    -0.0000
 17 H      0.6289     1.0000     0.3711     0.8971     0.8971    -0.0000
 18 H      0.7016     1.0000     0.2984     0.9248     0.9248    -0.0000
 19 O      8.6141     8.0000    -0.6141     1.9958     1.9958    -0.0000
 20 H      0.7234     1.0000     0.2766     0.9743     0.9743    -0.0000
 21 H      0.7035     1.0000     0.2965     0.9231     0.9231    -0.0000
 22 O      8.4618     8.0000    -0.4618     2.0652     2.0652    -0.0000
 23 H      0.7402     1.0000     0.2598     0.9719     0.9719    -0.0000
 24 H      0.7877     1.0000     0.2123     0.9963     0.9963    -0.0000
 25 O      8.4938     8.0000    -0.4938     2.0212     2.0212     0.0000
 26 H      0.7634     1.0000     0.2366     0.9792     0.9792    -0.0000
 27 H      0.7815     1.0000     0.2185     0.9917     0.9917     0.0000
 28 O      8.7200     8.0000    -0.7200     2.0993     2.0993    -0.0000
 29 H      0.6133     1.0000     0.3867     0.8777     0.8777     0.0000
 30 H      0.7157     1.0000     0.2843     0.9433     0.9433     0.0000
 31 O      8.4777     8.0000    -0.4777     1.9363     1.9363    -0.0000
 32 H      0.7757     1.0000     0.2243     0.9896     0.9896    -0.0000
 33 H      0.7280     1.0000     0.2720     0.9693     0.9693     0.0000
 34 O      8.4881     8.0000    -0.4881     1.9534     1.9534    -0.0000
 35 H      0.7307     1.0000     0.2693     0.9690     0.9690    -0.0000
 36 H      0.7285     1.0000     0.2715     0.9475     0.9475    -0.0000
 37 O      8.6370     8.0000    -0.6370     1.8049     1.8049     0.0000
 38 H      0.6987     1.0000     0.3013     0.9367     0.9367     0.0000
 39 H      0.6789     1.0000     0.3211     0.9251     0.9251     0.0000
 40 O      8.5697     8.0000    -0.5697     1.8967     1.8967    -0.0000
 41 H      0.7126     1.0000     0.2874     0.9561     0.9561    -0.0000
 42 H      0.6943     1.0000     0.3057     0.9389     0.9389    -0.0000
 43 O      8.4846     8.0000    -0.4846     1.9630     1.9630    -0.0000
 44 H      0.7508     1.0000     0.2492     0.9773     0.9773     0.0000
 45 H      0.7151     1.0000     0.2849     0.9520     0.9520     0.0000
 46 O      8.4389     8.0000    -0.4389     1.9988     1.9988    -0.0000
 47 H      0.7457     1.0000     0.2543     0.9663     0.9663    -0.0000
 48 H      0.7704     1.0000     0.2296     0.9865     0.9865    -0.0000
 49 O      8.6808     8.0000    -0.6808     1.8275     1.8275     0.0000
 50 H      0.6404     1.0000     0.3596     0.8833     0.8833     0.0000
 51 H      0.6425     1.0000     0.3575     0.8912     0.8912    -0.0000
 52 O      8.5889     8.0000    -0.5889     1.8822     1.8822     0.0000
 53 H      0.6892     1.0000     0.3108     0.9185     0.9185     0.0000
 54 H      0.7574     1.0000     0.2426     0.9828     0.9828     0.0000
 55 O      8.5675     8.0000    -0.5675     1.8856     1.8856    -0.0000
 56 H      0.7006     1.0000     0.2994     0.9541     0.9541     0.0000
 57 H      0.7438     1.0000     0.2562     0.9811     0.9811    -0.0000
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581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0246 B(  0-C ,  2-H ) :   1.0683 B(  0-C ,  3-C ) :   0.5816 
B(  0-C ,  6-C ) :   0.1095 B(  0-C , 14-O ) :   0.8767 B(  2-H ,  3-C ) :  -0.1121 
B(  3-C ,  4-H ) :   1.0541 B(  3-C ,  5-H ) :   1.0593 B(  3-C ,  6-C ) :   0.5962 
B(  3-C ,  9-C ) :   0.1668 B(  3-C , 85-O ) :   0.1405 B(  6-C ,  7-H ) :   0.9282 
B(  6-C ,  8-H ) :   1.0140 B(  6-C ,  9-C ) :   0.3344 B(  9-C , 10-H ) :   1.0241 
B(  9-C , 11-H ) :   1.0961 B(  9-C , 12-O ) :   0.7512 B(  9-C , 61-O ) :   0.1163 
B(  9-C , 91-O ) :   0.1424 B( 12-O , 13-H ) :   0.9476 B( 14-O , 15-H ) :   0.9351 
B( 16-O , 17-H ) :   0.9203 B( 16-O , 18-H ) :   0.8882 B( 16-O , 46-O ) :   0.1183 
B( 19-O , 20-H ) :   0.9593 B( 19-O , 21-H ) :   0.8877 B( 22-O , 23-H ) :   0.9342 
B( 22-O , 24-H ) :   0.9647 B( 25-O , 26-H ) :   0.9642 B( 25-O , 27-H ) :   0.9659 
B( 28-O , 29-H ) :   0.9041 B( 28-O , 30-H ) :   0.9476 B( 28-O , 43-O ) :   0.1394 
B( 31-O , 32-H ) :   0.9677 B( 31-O , 33-H ) :   0.9547 B( 34-O , 35-H ) :   0.9514 
B( 34-O , 36-H ) :   0.9139 B( 37-O , 38-H ) :   0.8735 B( 37-O , 39-H ) :   0.9136 
B( 40-O , 41-H ) :   0.9479 B( 40-O , 42-H ) :   0.9219 B( 43-O , 44-H ) :   0.9569 
B( 43-O , 45-H ) :   0.9060 B( 46-O , 47-H ) :   0.9584 B( 46-O , 48-H ) :   0.9739 
B( 49-O , 50-H ) :   0.8830 B( 49-O , 51-H ) :   0.8870 B( 52-O , 53-H ) :   0.8836 
B( 52-O , 54-H ) :   0.9327 B( 55-O , 56-H ) :   0.9263 B( 55-O , 57-H ) :   0.9321 
B( 58-O , 59-H ) :   0.9632 B( 58-O , 60-H ) :   0.8861 B( 61-O , 62-H ) :   0.9039 
B( 61-O , 63-H ) :   0.9285 B( 64-O , 65-H ) :   0.9067 B( 64-O , 66-H ) :   0.9281 
B( 67-O , 68-H ) :   0.8704 B( 67-O , 69-H ) :   0.8388 B( 70-O , 71-H ) :   0.9404 
B( 70-O , 72-H ) :   0.9369 B( 73-O , 74-H ) :   0.9446 B( 73-O , 75-H ) :   0.9216 
B( 76-O , 77-H ) :   0.8867 B( 76-O , 78-H ) :   0.9143 B( 79-O , 80-H ) :   0.9813 
B( 79-O , 81-H ) :   0.8757 B( 82-O , 83-H ) :   0.9026 B( 82-O , 84-H ) :   0.9096 
B( 85-O , 86-H ) :   0.9532 B( 85-O , 87-H ) :   0.9002 B( 88-O , 89-H ) :   0.9632 
B( 88-O , 90-H ) :   0.9506 B( 91-O , 92-H ) :   0.8979 B( 91-O , 93-H ) :   0.9967 
B( 94-O , 95-H ) :   0.8827 B( 94-O , 96-H ) :   0.9439 B( 97-O , 98-H ) :   0.9544 
B( 97-O , 99-H ) :   0.9248 B(100-O ,101-H ) :   0.9318 B(100-O ,102-H ) :   0.8619 
B(103-O ,104-H ) :   0.9387 B(103-O ,105-H ) :   0.9021 B(106-O ,107-H ) :   0.9059 
B(106-O ,108-H ) :   0.9731 B(109-O ,110-H ) :   0.9046 B(109-O ,111-H ) :   0.9502 


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

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

Total SCF time: 0 days 0 hours 12 min 6 sec 

Total time                  ....     726.471 sec
Sum of individual times     ....     706.125 sec  ( 97.2%)

Fock matrix formation       ....     630.037 sec  ( 86.7%)
  Split-RI-J                ....      52.370 sec  (  8.3% of F)
  Chain of spheres X        ....     531.909 sec  ( 84.4% of F)
  XC integration            ....      36.501 sec  (  5.8% of F)
    Basis function eval.    ....       6.760 sec  ( 18.5% of XC)
    Density eval.           ....      15.231 sec  ( 41.7% of XC)
    XC-Functional eval.     ....       0.307 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.343 sec  ( 25.6% of XC)
Diagonalization             ....      12.452 sec  (  1.7%)
Density matrix formation    ....       2.226 sec  (  0.3%)
Population analysis         ....       4.047 sec  (  0.6%)
Initial guess               ....       6.491 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.424 sec  (  1.8%)
SOSCF solution              ....      13.030 sec  (  1.8%)
Grid generation             ....      24.417 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1221.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2922.566462094417
-------------------------   --------------------



           ************************************************************
           *        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                  ...  631
Basis set dimensions             ... 2784
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 29.1 sec)
RI-J gradient            (SHARK) ... done ( 12.4 sec)
COSX-gradient                    ... done (143.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.019409702   -0.016879473   -0.016488835
   2   H   :    0.004440263   -0.003437324   -0.012535696
   3   H   :   -0.001417329    0.009963623   -0.002699902
   4   C   :   -0.012026174   -0.004210585    0.037257796
   5   H   :    0.027037045    0.021783432    0.017523517
   6   H   :    0.015643951    0.001525374   -0.006182579
   7   C   :   -0.007076163   -0.007452503   -0.053113255
   8   H   :    0.003684807    0.002276497    0.004467872
   9   H   :   -0.008389858   -0.017733546    0.003633157
  10   C   :    0.038589585    0.000367582    0.032988184
  11   H   :   -0.002692987    0.007981130   -0.023317338
  12   H   :    0.009526364    0.004875847    0.008798066
  13   O   :   -0.057325144    0.023171409    0.019246256
  14   H   :    0.016571620   -0.018872660   -0.015699339
  15   O   :    0.003435923   -0.010115030    0.004370088
  16   H   :   -0.007569281    0.014625400   -0.002110125
  17   O   :   -0.052536226    0.021649489   -0.000258830
  18   H   :    0.009274875   -0.027926918   -0.005009602
  19   H   :    0.035047522   -0.000477090    0.009600355
  20   O   :   -0.007825068    0.038611958    0.006030624
  21   H   :    0.011535984   -0.014204673   -0.004280451
  22   H   :   -0.004823146   -0.014560321   -0.010182484
  23   O   :    0.005180790   -0.021049484   -0.002653732
  24   H   :    0.000876279    0.003719690    0.003104710
  25   H   :   -0.011008969    0.020674436   -0.004069430
  26   O   :    0.013494926    0.033753836   -0.030136550
  27   H   :   -0.002495132   -0.031613004    0.005009589
  28   H   :   -0.012958161   -0.004087021    0.022176896
  29   O   :   -0.007875265   -0.011849179    0.007498222
  30   H   :   -0.021623923    0.016484716    0.002135541
  31   H   :    0.030254072   -0.000741121   -0.007181480
  32   O   :    0.032744579   -0.006625396    0.001089178
  33   H   :   -0.004607031    0.006795690   -0.010327505
  34   H   :   -0.026497280   -0.007857001    0.014885761
  35   O   :   -0.016719177    0.013535485    0.019015963
  36   H   :   -0.005251693   -0.023266851   -0.025047156
  37   H   :    0.021577388   -0.003092658    0.002428730
  38   O   :   -0.011478022    0.018462969   -0.012450562
  39   H   :    0.006426861   -0.008400338    0.017688773
  40   H   :    0.003607401   -0.000916628    0.004001084
  41   O   :   -0.005368579   -0.000315560    0.003479395
  42   H   :   -0.001408529    0.000957585   -0.013088244
  43   H   :    0.002235781   -0.001463742    0.008357595
  44   O   :   -0.030384298   -0.012996163   -0.009124712
  45   H   :    0.012452286    0.004398805    0.005925672
  46   H   :    0.015997263   -0.006093901   -0.002977254
  47   O   :   -0.028781623   -0.052815654    0.019394206
  48   H   :    0.027515544    0.005988807   -0.000901480
  49   H   :    0.001530678    0.056985047   -0.018477040
  50   O   :    0.027976587    0.001929426   -0.026236362
  51   H   :   -0.009311143   -0.001963836    0.006825490
  52   H   :   -0.007450095    0.001702415   -0.004300669
  53   O   :    0.005956127   -0.001002755    0.032882102
  54   H   :   -0.008589088    0.003928216   -0.007858238
  55   H   :    0.006319252   -0.002487125   -0.005949588
  56   O   :   -0.040396787   -0.045552812   -0.025414320
  57   H   :    0.014288107    0.011781321    0.033653408
  58   H   :    0.017230339    0.031482718   -0.002810588
  59   O   :    0.026780311   -0.000092617   -0.001250811
  60   H   :   -0.001647874   -0.009425745   -0.006311622
  61   H   :   -0.019964684    0.008697138    0.019158957
  62   O   :    0.011636347    0.023210817    0.006223905
  63   H   :    0.002603040   -0.007959790   -0.006823112
  64   H   :   -0.005344982   -0.000115200   -0.004221949
  65   O   :   -0.032270272   -0.014608509    0.009460100
  66   H   :    0.011347660    0.006644680   -0.012514734
  67   H   :    0.009056105   -0.004059103    0.004537067
  68   O   :   -0.011911751   -0.018360630    0.008178269
  69   H   :   -0.008490396    0.021201138   -0.003050539
  70   H   :    0.014052599   -0.000179237   -0.016190765
  71   O   :    0.002006077    0.008607302    0.007820798
  72   H   :   -0.007387359   -0.009133935    0.004323347
  73   H   :    0.007861811    0.009247687   -0.016140011
  74   O   :    0.004941049    0.006807873   -0.000232113
  75   H   :   -0.002081717    0.002228159    0.004751526
  76   H   :   -0.004329539    0.006792732   -0.004674152
  77   O   :   -0.020981676   -0.024263095    0.006966365
  78   H   :   -0.004610383    0.005803664   -0.000628051
  79   H   :    0.032685021    0.011042712    0.009092477
  80   O   :    0.005752982    0.003069607   -0.010673929
  81   H   :    0.001111047   -0.002985329    0.007546677
  82   H   :    0.007998927   -0.007036514    0.002852654
  83   O   :    0.000887682    0.006837799    0.005691486
  84   H   :    0.001283414    0.001872098   -0.001598644
  85   H   :    0.004156584   -0.002540391    0.000732438
  86   O   :    0.015560642   -0.009095099   -0.002626648
  87   H   :   -0.002161159    0.009634401   -0.002593540
  88   H   :   -0.001114673   -0.000385724    0.020465968
  89   O   :   -0.006063075   -0.008473910    0.001420789
  90   H   :    0.003277735   -0.000291319   -0.008274801
  91   H   :    0.006591576   -0.000844544    0.006536802
  92   O   :    0.024680803   -0.025172918   -0.013063311
  93   H   :    0.000418805    0.024396077   -0.002623491
  94   H   :   -0.019045991    0.006840625    0.014317523
  95   O   :    0.003973894    0.011524641    0.028534574
  96   H   :    0.004406115    0.013762608   -0.006920202
  97   H   :   -0.020055425   -0.040601560   -0.012105536
  98   O   :   -0.028951676   -0.017234231    0.035231427
  99   H   :    0.019219763    0.010826825   -0.000421152
 100   H   :    0.001255494   -0.001605337   -0.026461111
 101   O   :   -0.017988768    0.020309554   -0.011325904
 102   H   :    0.012601651   -0.008743159   -0.005087997
 103   H   :    0.009741331   -0.010279979   -0.001213732
 104   O   :   -0.016336222    0.026898517   -0.013949801
 105   H   :   -0.008063956   -0.004564993   -0.003807836
 106   H   :    0.018292528   -0.027484523    0.013393581
 107   O   :   -0.013830526   -0.005582826    0.024106295
 108   H   :    0.001968372    0.004058856   -0.024833681
 109   H   :    0.000483513    0.003632877    0.011207798
 110   O   :   -0.015947725   -0.007735607   -0.021174569
 111   H   :   -0.006761526   -0.000752664   -0.007838474
 112   H   :    0.027736824    0.014965134    0.025453138
 113   Q   :    0.170529859    0.039053130    0.184960493
 114   Q   :   -0.188963822   -0.236614315    0.000123328
 115   Q   :    0.017641355    0.182015004   -0.179207175
 116   Q   :   -0.244563520   -0.063474435   -0.085331022
 117   Q   :    0.257146937   -0.157465652   -0.059201078
 118   Q   :   -0.003026083    0.215197555    0.141824217
 119   Q   :   -0.127366101   -0.243439156   -0.103927048
 120   Q   :    0.206402503    0.160039779   -0.200364196
 121   Q   :   -0.072389439    0.086997202    0.301993373
 122   Q   :   -0.243373568   -0.108955218    0.030035068
 123   Q   :    0.241934278   -0.128008967    0.058493529
 124   Q   :   -0.006040315    0.238013936   -0.088969774
 125   Q   :   -0.109053767   -0.245596592   -0.172777557
 126   Q   :   -0.183504187    0.161999978    0.189827585
 127   Q   :    0.293364375    0.087312102   -0.021616304
 128   Q   :    0.173044959   -0.227766355   -0.030788571
 129   Q   :   -0.238332817    0.033362744    0.143807438
 130   Q   :    0.055255003    0.190218991   -0.113896074
 131   Q   :   -0.020608362    0.048878706   -0.255394092
 132   Q   :   -0.122146628    0.127178788    0.207300060
 133   Q   :    0.134876860   -0.169374330    0.043898856
 134   Q   :    0.231280299    0.166636262   -0.096397132
 135   Q   :   -0.127847248   -0.205235878   -0.110632364
 136   Q   :   -0.102425953    0.043028307    0.209379992
 137   Q   :    0.032445855   -0.188471421    0.184808353
 138   Q   :   -0.109151329    0.271500535    0.036614946
 139   Q   :    0.065041933   -0.071007114   -0.225431809
 140   Q   :    0.172231416    0.187464758   -0.107030490
 141   Q   :    0.054190665   -0.142347479    0.260123666
 142   Q   :   -0.211514588   -0.046047152   -0.149754170
 143   Q   :    0.244563856   -0.086298400    0.006244964
 144   Q   :   -0.212831935   -0.119794798    0.167743470
 145   Q   :   -0.038186799    0.196659352   -0.175303238
 146   Q   :    0.222525057   -0.110986966    0.170276006
 147   Q   :   -0.070419750    0.297387470    0.001074064
 148   Q   :   -0.142244423   -0.183381162   -0.168929239
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 428   Q   :   -0.140801531    0.008116221    0.245998864
 429   Q   :    0.079357908    0.202342465   -0.125875751
 430   Q   :    0.054888552   -0.208247946   -0.101321351
 431   Q   :    0.250323365    0.148086111    0.080698963
 432   Q   :   -0.107074494   -0.202818031    0.190415566
 433   Q   :   -0.151262519    0.061569900   -0.264519252
 434   Q   :   -0.076300880    0.076422164    0.234690901
 435   Q   :    0.213923526    0.132355281   -0.186330312
 436   Q   :   -0.123731217   -0.200815780   -0.043902206
 437   Q   :   -0.094848329    0.123040508    0.251476174
 438   Q   :    0.276666552    0.083801835   -0.115013182
 439   Q   :   -0.185505252   -0.204302915   -0.141940777
 440   Q   :    0.035326341    0.137770101   -0.241358783
 441   Q   :    0.196239145   -0.053836027    0.200482918
 442   Q   :   -0.233929333   -0.079782313    0.033661389
 443   Q   :   -0.004341102    0.263231950    0.018674031
 444   Q   :   -0.212146884   -0.199780301   -0.003712330
 445   Q   :    0.216113979   -0.058442972   -0.023333400
 446   Q   :    0.246401328   -0.001227006    0.145423909
 447   Q   :   -0.270888498   -0.011685751    0.147656046
 448   Q   :    0.013038388    0.014441515   -0.297578746
 449   Q   :    0.152152941   -0.175847861    0.135689043
 450   Q   :   -0.291743115    0.045483396   -0.006499992
 451   Q   :    0.137133323    0.123712668   -0.126221798
 452   Q   :    0.234586961    0.052808408   -0.039626689
 453   Q   :   -0.117766038   -0.104631813    0.251793660
 454   Q   :   -0.112521055    0.039786598   -0.201474456
 455   Q   :   -0.021473797   -0.298775252    0.095748043
 456   Q   :    0.144222626    0.082055876   -0.193467435
 457   Q   :   -0.125598615    0.218961371    0.110461469
 458   Q   :    0.029211120   -0.082372199    0.268843739
 459   Q   :    0.157042814    0.164890261   -0.136438316
 460   Q   :   -0.194119090   -0.091415990   -0.129729425
 461   Q   :    0.056750380    0.262441815   -0.136542304
 462   Q   :   -0.015191560   -0.048016519    0.260122732
 463   Q   :   -0.042122362   -0.216663726   -0.134735151
 464   Q   :   -0.183582488    0.159203788   -0.037719780
 465   Q   :    0.030179898   -0.237199549    0.101978337
 466   Q   :    0.148229058    0.076446818   -0.066213706
 467   Q   :   -0.056205147   -0.112353094    0.315263303
 468   Q   :    0.176993098   -0.119908033   -0.129662220
 469   Q   :   -0.127901010    0.243443364   -0.169161134
 470   Q   :    0.270627225   -0.141831742   -0.011539512
 471   Q   :   -0.132772102    0.120366549   -0.233963860
 472   Q   :   -0.133035257    0.022585129    0.247079694
 473   Q   :    0.056234833    0.172233516    0.197818130
 474   Q   :   -0.249948118   -0.105528154   -0.065942733
 475   Q   :    0.190215977   -0.058798279   -0.121215352
 476   Q   :    0.106537176   -0.193725931   -0.187267467
 477   Q   :   -0.194738242   -0.071408577    0.201639983
 478   Q   :    0.092994144    0.271776226   -0.008023182
 479   Q   :    0.070590335   -0.255217778    0.025661218
 480   Q   :   -0.038503789    0.150718614   -0.210255410
 481   Q   :   -0.031118768    0.099123038    0.173982263
 482   Q   :    0.046617824   -0.189937404   -0.183965278
 483   Q   :   -0.223295952    0.133611730    0.061369085
 484   Q   :    0.165111486    0.061844528    0.109784281
 485   Q   :   -0.278612530   -0.034772681   -0.015644126
 486   Q   :    0.193126439   -0.161110247   -0.105412232
 487   Q   :    0.073904663    0.203095694    0.114297871
 488   Q   :   -0.036246166   -0.244831774   -0.181092911
 489   Q   :   -0.243065010    0.176901275    0.065562728
 490   Q   :    0.282375604    0.076677595    0.113095417
 491   Q   :    0.167930824    0.177945829   -0.115984177
 492   Q   :   -0.025283048   -0.245228968   -0.035582321
 493   Q   :   -0.153801420    0.073831787    0.156058379
 494   Q   :   -0.034419905    0.177364006   -0.239152720
 495   Q   :    0.190448192   -0.151946457    0.056972112
 496   Q   :   -0.162521542   -0.020579900    0.164440311
 497   Q   :   -0.017182813    0.134533908   -0.247832490
 498   Q   :   -0.122512439   -0.263962690    0.045288788
 499   Q   :    0.136583310    0.121909737    0.193237420
 500   Q   :   -0.016406781   -0.110718496    0.236238815
 501   Q   :   -0.087830226   -0.148306254   -0.266555555
 502   Q   :    0.105278869    0.257425351    0.022193819
 503   Q   :   -0.194706109    0.139357175    0.054636631
 504   Q   :    0.176487632    0.009582476   -0.192046164
 505   Q   :    0.031838333   -0.151927820    0.145754345
 506   Q   :   -0.080016848   -0.177401722   -0.185313132
 507   Q   :    0.270742843    0.106768119    0.016441671
 508   Q   :   -0.179072393    0.082393695    0.172724020
 509   Q   :    0.228682079    0.117009969   -0.071792785
 510   Q   :   -0.131520711    0.035528740    0.244043564
 511   Q   :   -0.090098221   -0.167956348   -0.169609291
 512   Q   :   -0.117670413   -0.195632361   -0.140796819
 513   Q   :   -0.047213867    0.046220241    0.313488813
 514   Q   :    0.168420043    0.148158864   -0.157166338
 515   Q   :   -0.175869675    0.091305058   -0.127477739
 516   Q   :    0.233154582   -0.118467699   -0.089844296
 517   Q   :   -0.045339132    0.029679635    0.225726135
 518   Q   :   -0.173855567    0.083260970    0.201209790
 519   Q   :    0.028497134    0.123175673   -0.220725518
 520   Q   :    0.140327573   -0.219365242    0.018909066
 521   Q   :    0.225727163    0.110105007    0.115175229
 522   Q   :   -0.088327165    0.142769318   -0.263250513
 523   Q   :   -0.146349468   -0.250900928    0.143212244
 524   Q   :   -0.135661711    0.110849061    0.156540845
 525   Q   :    0.265387396   -0.096141317    0.043106001
 526   Q   :   -0.116489309   -0.013104437   -0.213192321
 527   Q   :    0.100560791    0.241773342    0.111865263
 528   Q   :   -0.134703751   -0.213945825    0.192188943
 529   Q   :    0.019284262   -0.026866414   -0.291761257
 530   Q   :   -0.066452410   -0.254893250   -0.109776867
 531   Q   :   -0.091141175    0.119964931    0.240594241
 532   Q   :    0.160228981    0.137089067   -0.122882167
 533   Q   :   -0.148465144    0.230946164   -0.051558555
 534   Q   :    0.162623013   -0.137592608   -0.165982992
 535   Q   :   -0.022401821   -0.101809971    0.225279275
 536   Q   :    0.204277853   -0.097958985    0.155553862
 537   Q   :   -0.272843624   -0.070584231    0.058192648
 538   Q   :    0.063353842    0.158265644   -0.209507960
 539   Q   :   -0.207341475   -0.165565948   -0.197111745
 540   Q   :   -0.016328540    0.296394478   -0.012117892
 541   Q   :    0.229848852   -0.129660009    0.205174782
 542   Q   :    0.274513083    0.018700067    0.013624082
 543   Q   :   -0.166377289    0.266643508    0.119362302
 544   Q   :   -0.118544516   -0.276582373   -0.126597611
 545   Q   :    0.030086635   -0.258759442    0.118113391
 546   Q   :    0.099917381    0.071102714   -0.280106409
 547   Q   :   -0.128200845    0.179747982    0.157173658
 548   Q   :    0.269499050   -0.046669284   -0.133701037
 549   Q   :   -0.018565766    0.025912520    0.256358707
 550   Q   :   -0.242188692    0.023566009   -0.127632109
 551   Q   :    0.173175530    0.060842245   -0.231578823
 552   Q   :    0.000588479    0.144975706    0.229588758
 553   Q   :   -0.175918648   -0.205141117   -0.009004898
 554   Q   :    0.233805467    0.119224136   -0.009434582
 555   Q   :   -0.233541006    0.027257927    0.177455003
 556   Q   :   -0.010272648   -0.156566777   -0.162218900
 557   Q   :   -0.241364508    0.099959147    0.095049080
 558   Q   :    0.060662155   -0.247988429   -0.077607058
 559   Q   :    0.187360527    0.149411501   -0.020559143
 560   Q   :   -0.222991950    0.006778484   -0.108841437
 561   Q   :    0.087840010    0.151762976    0.208132623
 562   Q   :    0.148436014   -0.155069937   -0.098445093
 563   Q   :    0.017298331    0.001761451    0.311639904
 564   Q   :    0.217999344    0.102766327   -0.158757995
 565   Q   :   -0.242152954   -0.100378877   -0.156513907
 566   Q   :   -0.154787583    0.182263668   -0.125178979
 567   Q   :    0.269560856   -0.049001919   -0.025532000
 568   Q   :   -0.113119604   -0.127867637    0.155316535
 569   Q   :    0.197476987   -0.133763233   -0.111861715
 570   Q   :   -0.073781188    0.267675462   -0.045991710
 571   Q   :   -0.126751376   -0.129085066    0.154398924
 572   Q   :    0.190817358   -0.105850692    0.131642176
 573   Q   :   -0.186147295    0.124529577    0.067664795
 574   Q   :    0.000975644   -0.023658412   -0.198032059
 575   Q   :   -0.016920443   -0.166882197    0.210110930
 576   Q   :   -0.214280831    0.045966946   -0.185143685
 577   Q   :    0.224187383    0.131351316   -0.031672141
 578   Q   :    0.199768966   -0.013531547    0.206217150
 579   Q   :    0.074489997    0.016869189   -0.277983505
 580   Q   :   -0.281903582    0.000046038    0.082304543
 581   Q   :    0.287382292   -0.002514352    0.092290058
 582   Q   :   -0.075166393    0.061019492   -0.274325960
 583   Q   :   -0.208471607   -0.053626731    0.175149772
 584   Q   :   -0.033110576    0.047242904   -0.267971054
 585   Q   :    0.210107910    0.105351900    0.152695206
 586   Q   :   -0.174165104   -0.145395267    0.126982815
 587   Q   :    0.094726857    0.128120399    0.222408595
 588   Q   :   -0.125198170   -0.277161973    0.042273220
 589   Q   :    0.028811860    0.150954471   -0.270836820
 590   Q   :    0.104055867    0.260964523    0.124217597
 591   Q   :   -0.218926006   -0.152339352    0.131525185
 592   Q   :    0.111060999   -0.113523943   -0.263944465
 593   Q   :   -0.007600663    0.315801374    0.103966135
 594   Q   :    0.164430254   -0.065082759   -0.288054484
 595   Q   :   -0.163901198   -0.255725474    0.183994723
 596   Q   :    0.076122743   -0.096029086   -0.242945531
 597   Q   :    0.071799371   -0.124051981    0.277637630
 598   Q   :   -0.154268295    0.231188439   -0.034284814
 599   Q   :    0.110681715    0.267261291   -0.069996918
 600   Q   :    0.035686035   -0.241304892   -0.115488797
 601   Q   :   -0.141671513   -0.016955108    0.195369930
 602   Q   :   -0.155134694   -0.177699059   -0.156882103
 603   Q   :   -0.034296193    0.087774628    0.250017179
 604   Q   :    0.183824443    0.089469482   -0.091573867
 605   Q   :   -0.121581196    0.153312182   -0.160788891
 606   Q   :    0.055633570   -0.265375432   -0.031503254
 607   Q   :    0.079516656    0.114991440    0.183760245
 608   Q   :    0.167508672   -0.117213606    0.165478078
 609   Q   :   -0.089062796   -0.089755625   -0.235505030
 610   Q   :   -0.077425914    0.203641618    0.063788749
 611   Q   :    0.206937100    0.178050624    0.052218297
 612   Q   :   -0.012584857   -0.181656365   -0.214275323
 613   Q   :   -0.182162674    0.005761165    0.165261898
 614   Q   :   -0.174990447   -0.114272876    0.166847212
 615   Q   :    0.178433624    0.173784329    0.064257395
 616   Q   :   -0.006994005   -0.064761916   -0.220506336
 617   Q   :   -0.013117002   -0.104037739   -0.232874530
 618   Q   :   -0.138288755   -0.052896873    0.223027525
 619   Q   :    0.148662066    0.144791296    0.007491491
 620   Q   :    0.162922859    0.250292718   -0.051255364
 621   Q   :    0.060982264   -0.167615954    0.146327191
 622   Q   :   -0.221867930   -0.079857478   -0.106464689
 623   Q   :    0.043800109    0.194374017    0.193812154
 624   Q   :   -0.240306699   -0.002769158   -0.202421190
 625   Q   :    0.195530813   -0.186475157    0.003314451
 626   Q   :    0.212950698    0.012999445    0.209234804
 627   Q   :   -0.189979448    0.204348939   -0.067250990
 628   Q   :   -0.012463861   -0.220750911   -0.144069718
 629   Q   :    0.048958739    0.254438893    0.077767248
 630   Q   :    0.137367587   -0.172426206   -0.189346647
 631   Q   :   -0.184076495   -0.091855368    0.100336695

Difference to translation invariance:
           :    0.0000300120   -0.0001375074    0.0000563410

Difference to rotation invariance:
           :   -0.0019181944   -0.0052886751   -0.0065996573

Norm of the cartesian gradient     ...    6.2810581709
RMS gradient                       ...    0.1443635352
MAX gradient                       ...    0.3158013743

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

Total SCF gradient time            ...      230.522 sec

One electron gradient       ....      29.127 sec  ( 12.6%)
RI-J Coulomb gradient       ....      12.424 sec  (  5.4%)
COSX gradient               ....     143.827 sec  ( 62.4%)
XC gradient                 ....      18.706 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 885.6 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                                         ... final076.orca.gbw
Electron density                                ... final076.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.856672, 21.192913 20.394849)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.08208       1.64386       0.08940
Nuclear contribution   :      5.36522      -3.18171      10.07659
                        -----------------------------------------
Total Dipole Moment    :      5.44730      -1.53786      10.16599
                        -----------------------------------------
Magnitude (a.u.)       :     11.63553
Magnitude (Debye)      :     29.57516



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002047     0.001273     0.001113 
Rotational constants in MHz :    61.360016    38.155336    33.368464 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.528492     7.391892     8.970289 
x,y,z [Debye]:    -1.343319    18.788697    22.800663 

 

Timings for individual modules:

Sum of individual times         ...      981.092 sec (=  16.352 min)
GTO integral calculation        ...       14.488 sec (=   0.241 min)   1.5 %
SCF iterations                  ...      731.364 sec (=  12.189 min)  74.5 %
SCF Gradient evaluation         ...      235.240 sec (=   3.921 min)  24.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 29 seconds 221 msec
