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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final068.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.46  11.15  11.7  #1
| 28>   H  13.56  10.84  11.7  #2
| 29>   H  12.09  10.85  12.67  #3
| 30>   C  11.81  10.42  10.51  #4
| 31>   H  12.45  10.79  9.74  #5
| 32>   H  12.01  9.37  10.68  #6
| 33>   C  10.29  10.69  10.19  #7
| 34>   H  9.97  10.38  9.2  #8
| 35>   H  10.04  11.77  10.15  #9
| 36>   C  9.3  9.99  11.06  #10
| 37>   H  9.53  8.92  11.16  #11
| 38>   H  8.3  10.22  10.72  #12
| 39>   O  9.36  10.55  12.35  #13
| 40>   H  8.85  11.36  12.41  #14
| 41>   O  12.47  12.56  11.51  #15
| 42>   H  11.57  12.94  11.63  #16
| 43>   O  13.63  13.09  9.08  #17
| 44>   H  13.16  12.79  9.84  #18
| 45>   H  14.13  12.37  8.72  #19
| 46>   O  10.19  13.98  14.31  #20
| 47>   H  9.77  14.63  14.89  #21
| 48>   H  10.27  14.46  13.47  #22
| 49>   O  13.52  8.08  13.11  #23
| 50>   H  13.55  8.22  12.12  #24
| 51>   H  13.32  8.98  13.46  #25
| 52>   O  14.47  7.62  10.39  #26
| 53>   H  13.7  7.29  9.85  #27
| 54>   H  14.95  8.28  9.87  #28
| 55>   O  5.37  10.61  9.31  #29
| 56>   H  5.07  10.48  10.23  #30
| 57>   H  5.92  11.39  9.35  #31
| 58>   O  9.69  6.73  9.03  #32
| 59>   H  9.18  7.49  8.78  #33
| 60>   H  9.54  6.45  9.97  #34
| 61>   O  8.97  12.92  7.75  #35
| 62>   H  9.88  13.22  7.66  #36
| 63>   H  8.53  13.66  7.32  #37
| 64>   O  14.47  5.02  11.63  #38
| 65>   H  14.56  5.95  11.64  #39
| 66>   H  15.35  4.77  11.86  #40
| 67>   O  7.9  12.72  12.45  #41
| 68>   H  7.81  13.16  13.27  #42
| 69>   H  7.24  12.02  12.54  #43
| 70>   O  15.75  9.86  9.31  #44
| 71>   H  15.41  10.22  8.49  #45
| 72>   H  16.56  9.57  8.96  #46
| 73>   O  6.73  12.96  9.86  #47
| 74>   H  7.39  13.13  9.14  #48
| 75>   H  7.1  13.06  10.78  #49
| 76>   O  2.97  10.96  7.73  #50
| 77>   H  3.83  10.94  8.12  #51
| 78>   H  3.08  10.65  6.81  #52
| 79>   O  4.66  9.35  11.44  #53
| 80>   H  5.05  9.88  12.12  #54
| 81>   H  3.76  9.12  11.71  #55
| 82>   O  15.51  6.82  14.39  #56
| 83>   H  14.93  7.24  13.77  #57
| 84>   H  15.17  5.95  14.46  #58
| 85>   O  14.54  14.02  12.67  #59
| 86>   H  13.72  13.67  12.26  #60
| 87>   H  14.66  14.92  12.44  #61
| 88>   O  9.96  9.23  14.53  #62
| 89>   H  10.7  9.77  14.97  #63
| 90>   H  9.74  9.77  13.7  #64
| 91>   O  8.45  8.71  7.61  #65
| 92>   H  7.65  8.87  8.08  #66
| 93>   H  8.35  8.01  6.96  #67
| 94>   O  9.45  5.89  11.72  #68
| 95>   H  8.48  5.93  11.99  #69
| 96>   H  9.97  6.43  12.29  #70
| 97>   O  11.64  13.5  7.24  #71
| 98>   H  11.66  14.47  7.43  #72
| 99>   H  12.33  13.19  7.88  #73
|100>   O  14.3  10.93  6.9  #74
|101>   H  14.72  11.04  6  #75
|102>   H  13.67  10.18  6.86  #76
|103>   O  14.08  10.82  14.4  #77
|104>   H  14.57  10.82  15.26  #78
|105>   H  13.28  11.2  14.79  #79
|106>   O  12.68  6.42  8.71  #80
|107>   H  12.88  5.46  8.8  #81
|108>   H  11.73  6.52  8.66  #82
|109>   O  10.82  15.51  12  #83
|110>   H  10  15.88  11.68  #84
|111>   H  11.26  16.28  12.43  #85
|112>   O  5.3  7.91  7.83  #86
|113>   H  5.27  8.7  8.36  #87
|114>   H  5.3  7.39  8.58  #88
|115>   O  11.49  11.35  15.63  #89
|116>   H  11.47  11.47  16.59  #90
|117>   H  10.96  12.14  15.36  #91
|118>   O  11.14  6.66  13.84  #92
|119>   H  10.78  7.43  14.27  #93
|120>   H  12.07  6.85  13.57  #94
|121>   O  14.79  15.5  7.37  #95
|122>   H  14.22  14.89  7.89  #96
|123>   H  15.51  14.9  7.09  #97
|124>   O  13.17  14.58  15.21  #98
|125>   H  13.6  14.62  14.36  #99
|126>   H  12.25  14.59  14.99  #100
|127>   O  8.58  14.82  16.47  #101
|128>   H  7.74  14.55  15.95  #102
|129>   H  8.84  14.12  17.1  #103
|130>   Q  0.6645  9.69$  4.51$  5.7$
|131>   Q  0.6645  10.04$  3.88$  4.44$
|132>   Q  -1.3290  9.89$  3.83$  5.24$
|133>   Q  0.6645  6.23$  16.43$  17.72$
|134>   Q  0.6645  7.55$  16.47$  16.87$
|135>   Q  -1.3290  6.82$  16.77$  17.21$
|136>   Q  0.6645  17.25$  9.15$  12.13$
|137>   Q  0.6645  16.68$  10.09$  11.05$
|138>   Q  -1.3290  17.12$  9.89$  11.73$
|139>   Q  0.6645  18.93$  10.81$  17.8$
|140>   Q  0.6645  17.72$  11.02$  16.75$
|141>   Q  -1.3290  18.35$  10.59$  17.18$
|142>   Q  0.6645  13.24$  10.72$  2.73$
|143>   Q  0.6645  11.83$  10.21$  2.71$
|144>   Q  -1.3290  12.53$  10.45$  3.08$
|145>   Q  0.6645  8.8$  12$  4.16$
|146>   Q  0.6645  9.87$  13.05$  3.84$
|147>   Q  -1.3290  9.28$  12.46$  3.63$
|148>   Q  0.6645  15.35$  4.21$  8.96$
|149>   Q  0.6645  15.37$  3.04$  8.08$
|150>   Q  -1.3290  14.97$  3.61$  8.54$
|151>   Q  0.6645  16.37$  6.66$  18.29$
|152>   Q  0.6645  14.98$  6.43$  17.73$
|153>   Q  -1.3290  15.68$  6.2$  18.13$
|154>   Q  0.6645  15.18$  11.73$  3.9$
|155>   Q  0.6645  16.51$  12.15$  4.59$
|156>   Q  -1.3290  15.73$  11.75$  4.52$
|157>   Q  0.6645  16.19$  18.43$  8.84$
|158>   Q  0.6645  16.03$  16.92$  8.57$
|159>   Q  -1.3290  16.43$  17.62$  8.87$
|160>   Q  0.6645  5.81$  2.55$  16.32$
|161>   Q  0.6645  4.78$  3.42$  17$
|162>   Q  -1.3290  5.19$  3.1$  16.32$
|163>   Q  0.6645  20.81$  8.28$  8.04$
|164>   Q  0.6645  19.98$  7.86$  9.29$
|165>   Q  -1.3290  20.5$  8.35$  8.83$
|166>   Q  0.6645  3.41$  13.38$  13.52$
|167>   Q  0.6645  2.92$  11.95$  13.36$
|168>   Q  -1.3290  3.34$  12.64$  13.16$
|169>   Q  0.6645  17.18$  4.7$  6.61$
|170>   Q  0.6645  18.67$  4.98$  7.22$
|171>   Q  -1.3290  17.91$  5.17$  6.81$
|172>   Q  0.6645  18.61$  13.19$  4.51$
|173>   Q  0.6645  17.76$  13.03$  3.23$
|174>   Q  -1.3290  17.9$  13.18$  4.05$
|175>   Q  0.6645  11.23$  3.73$  14.82$
|176>   Q  0.6645  11.2$  5.31$  14.95$
|177>   Q  -1.3290  11.21$  4.52$  15.24$
|178>   Q  0.6645  15.17$  6.23$  5.12$
|179>   Q  0.6645  15.36$  7.26$  3.98$
|180>   Q  -1.3290  14.97$  6.85$  4.56$
|181>   Q  0.6645  7.35$  9.06$  17.44$
|182>   Q  0.6645  6.34$  9.16$  18.49$
|183>   Q  -1.3290  6.69$  8.79$  17.84$
|184>   Q  0.6645  5.16$  9.25$  16.55$
|185>   Q  0.6645  4.41$  10.48$  16.11$
|186>   Q  -1.3290  4.69$  9.67$  15.99$
|187>   Q  0.6645  6.4$  6.59$  2.7$
|188>   Q  0.6645  6.85$  7.9$  2.15$
|189>   Q  -1.3290  6.52$  7.41$  2.74$
|190>   Q  0.6645  4.83$  16.31$  15.98$
|191>   Q  0.6645  3.49$  16.19$  15.22$
|192>   Q  -1.3290  4.09$  16.58$  15.68$
|193>   Q  0.6645  1.35$  6.29$  10.07$
|194>   Q  0.6645  2.59$  5.88$  10.84$
|195>   Q  -1.3290  1.78$  6.16$  10.76$
|196>   Q  0.6645  20.65$  9.22$  15$
|197>   Q  0.6645  19.48$  9.96$  15.61$
|198>   Q  -1.3290  19.92$  9.61$  14.98$
|199>   Q  0.6645  6.58$  17.65$  8.77$
|200>   Q  0.6645  5.21$  17.02$  8.77$
|201>   Q  -1.3290  5.76$  17.63$  8.93$
|202>   Q  0.6645  5.21$  10.44$  20.44$
|203>   Q  0.6645  5.58$  8.94$  20.7$
|204>   Q  -1.3290  5.65$  9.71$  20.34$
|205>   Q  0.6645  16.41$  2.09$  11.93$
|206>   Q  0.6645  15.46$  2.47$  10.76$
|207>   Q  -1.3290  16.19$  2.38$  11.14$
|208>   Q  0.6645  9.59$  12.49$  18.9$
|209>   Q  0.6645  9.44$  13.88$  19.48$
|210>   Q  -1.3290  9.5$  13.32$  18.86$
|211>   Q  0.6645  17.21$  13.7$  8.15$
|212>   Q  0.6645  17.14$  13.55$  6.63$
|213>   Q  -1.3290  17.2$  13.97$  7.35$
|214>   Q  0.6645  11.1$  9.33$  22.11$
|215>   Q  0.6645  11.93$  9.98$  21.02$
|216>   Q  -1.3290  11.24$  9.73$  21.4$
|217>   Q  0.6645  19.65$  10.61$  5.04$
|218>   Q  0.6645  20.82$  11.85$  4.89$
|219>   Q  -1.3290  20.09$  11.36$  4.71$
|220>   Q  0.6645  16.89$  11.62$  12.61$
|221>   Q  0.6645  16.06$  12.97$  12.72$
|222>   Q  -1.3290  16.74$  12.43$  12.85$
|223>   Q  0.6645  2.2$  15.46$  13.16$
|224>   Q  0.6645  1.79$  14.87$  14.55$
|225>   Q  -1.3290  2.33$  15.21$  13.95$
|226>   Q  0.6645  11.57$  15.71$  4.99$
|227>   Q  0.6645  10.66$  16.67$  5.6$
|228>   Q  -1.3290  10.95$  15.92$  5.47$
|229>   Q  0.6645  6.4$  6.32$  18.36$
|230>   Q  0.6645  6.84$  6.28$  19.85$
|231>   Q  -1.3290  6.34$  6.1$  19.18$
|232>   Q  0.6645  16.37$  16.71$  12.36$
|233>   Q  0.6645  15.89$  17.1$  10.92$
|234>   Q  -1.3290  15.82$  16.79$  11.71$
|235>   Q  0.6645  13.37$  4.37$  15.16$
|236>   Q  0.6645  14.37$  3.56$  14.18$
|237>   Q  -1.3290  14.13$  4.04$  14.87$
|238>   Q  0.6645  7.59$  11.93$  17.44$
|239>   Q  0.6645  6.98$  13.23$  17.74$
|240>   Q  -1.3290  7$  12.5$  17.37$
|241>   Q  0.6645  15.1$  16.72$  18.55$
|242>   Q  0.6645  13.77$  16.35$  19.36$
|243>   Q  -1.3290  14.41$  16.87$  19.04$
|244>   Q  0.6645  5.81$  4.98$  4.69$
|245>   Q  0.6645  5.6$  3.53$  4.23$
|246>   Q  -1.3290  5.55$  4.37$  4.2$
|247>   Q  0.6645  9.23$  6.21$  7.21$
|248>   Q  0.6645  8.07$  5.99$  6.16$
|249>   Q  -1.3290  8.88$  6.15$  6.45$
|250>   Q  0.6645  17.49$  5.89$  15.73$
|251>   Q  0.6645  18.67$  5.43$  16.43$
|252>   Q  -1.3290  18.25$  5.96$  16.01$
|253>   Q  0.6645  1.14$  11.14$  16.61$
|254>   Q  0.6645  0.89$  11.41$  15.12$
|255>   Q  -1.3290  0.97$  11.62$  15.93$
|256>   Q  0.6645  9.35$  10.1$  16.4$
|257>   Q  0.6645  9.1$  9.83$  17.83$
|258>   Q  -1.3290  8.89$  10.15$  17.1$
|259>   Q  0.6645  11.93$  21.58$  8.92$
|260>   Q  0.6645  11.84$  20.02$  9.01$
|261>   Q  -1.3290  11.74$  20.83$  9.26$
|262>   Q  0.6645  1.92$  13.86$  7.11$
|263>   Q  0.6645  0.47$  14.43$  6.95$
|264>   Q  -1.3290  1.08$  13.84$  6.9$
|265>   Q  0.6645  13.67$  7.83$  6.02$
|266>   Q  0.6645  12.88$  7.62$  7.27$
|267>   Q  -1.3290  13.09$  8.03$  6.58$
|268>   Q  0.6645  16.2$  7.35$  1.86$
|269>   Q  0.6645  17.25$  7.67$  2.99$
|270>   Q  -1.3290  16.61$  7.83$  2.45$
|271>   Q  0.6645  1.69$  7.8$  11.77$
|272>   Q  0.6645  2.94$  7.87$  12.86$
|273>   Q  -1.3290  2.25$  8.15$  12.37$
|274>   Q  0.6645  8.71$  17.7$  11.43$
|275>   Q  0.6645  7.77$  16.63$  11.1$
|276>   Q  -1.3290  8.5$  16.98$  11.09$
|277>   Q  0.6645  11.23$  8.15$  5.22$
|278>   Q  0.6645  9.98$  7.18$  5.22$
|279>   Q  -1.3290  10.54$  7.76$  4.91$
|280>   Q  0.6645  12.5$  21.54$  14.2$
|281>   Q  0.6645  11.11$  21.8$  13.46$
|282>   Q  -1.3290  11.65$  21.49$  14.07$
|283>   Q  0.6645  2.5$  10.95$  4.69$
|284>   Q  0.6645  4.09$  11.16$  4.54$
|285>   Q  -1.3290  3.35$  10.7$  4.68$
|286>   Q  0.6645  13.94$  15.78$  5.52$
|287>   Q  0.6645  13.44$  14.71$  4.6$
|288>   Q  -1.3290  13.62$  15.51$  4.8$
|289>   Q  0.6645  11.91$  12.92$  5.36$
|290>   Q  0.6645  12.01$  11.95$  4.26$
|291>   Q  -1.3290  11.96$  12.72$  4.58$
|292>   Q  0.6645  5.28$  15.59$  11.8$
|293>   Q  0.6645  5.23$  16.82$  12.66$
|294>   Q  -1.3290  5.49$  16.05$  12.47$
|295>   Q  0.6645  12.41$  7.13$  17.65$
|296>   Q  0.6645  11.66$  6.04$  18.51$
|297>   Q  -1.3290  11.88$  6.82$  18.25$
|298>   Q  0.6645  11.77$  6.11$  2.35$
|299>   Q  0.6645  10.88$  7.16$  1.8$
|300>   Q  -1.3290  11.18$  6.39$  1.83$
|301>   Q  0.6645  14.71$  0.38$  11.38$
|302>   Q  0.6645  13.4$  -0.19$  10.99$
|303>   Q  -1.3290  13.9$  0.39$  11.28$
|304>   Q  0.6645  5.83$  10.63$  2.87$
|305>   Q  0.6645  4.67$  10.43$  1.89$
|306>   Q  -1.3290  5.48$  10.48$  2.14$
|307>   Q  0.6645  7.78$  14.34$  1.61$
|308>   Q  0.6645  7.54$  12.93$  1.9$
|309>   Q  -1.3290  7.43$  13.58$  1.46$
|310>   Q  0.6645  15.82$  14.31$  17.93$
|311>   Q  0.6645  16.88$  15.37$  17.94$
|312>   Q  -1.3290  16.54$  14.65$  18.19$
|313>   Q  0.6645  5.75$  10.3$  14.24$
|314>   Q  0.6645  5.01$  11.5$  13.72$
|315>   Q  -1.3290  5.6$  10.92$  13.7$
|316>   Q  0.6645  16.71$  5.91$  9.89$
|317>   Q  0.6645  17.12$  5.67$  8.38$
|318>   Q  -1.3290  16.76$  5.47$  9.17$
|319>   Q  0.6645  8.62$  4.76$  15.11$
|320>   Q  0.6645  8.1$  3.72$  16.07$
|321>   Q  -1.3290  8.19$  4.06$  15.3$
|322>   Q  0.6645  20.51$  14.73$  13.32$
|323>   Q  0.6645  19.92$  14.48$  14.71$
|324>   Q  -1.3290  20.55$  14.47$  14.13$
|325>   Q  0.6645  7.71$  10.57$  20.41$
|326>   Q  0.6645  9.24$  10.9$  20.82$
|327>   Q  -1.3290  8.49$  10.96$  20.37$
|328>   Q  0.6645  14.12$  19.24$  12.66$
|329>   Q  0.6645  13.78$  17.78$  12.13$
|330>   Q  -1.3290  13.63$  18.53$  12.53$
|331>   Q  0.6645  7.23$  18.83$  17.42$
|332>   Q  0.6645  8.66$  19.36$  17.03$
|333>   Q  -1.3290  7.83$  19.44$  17.33$
|334>   Q  0.6645  7.24$  4.31$  18.54$
|335>   Q  0.6645  8.66$  4.01$  18.08$
|336>   Q  -1.3290  7.85$  3.82$  18.17$
|337>   Q  0.6645  16.49$  17.96$  17.35$
|338>   Q  0.6645  16.02$  16.91$  16.38$
|339>   Q  -1.3290  16.43$  17.14$  17.05$
|340>   Q  0.6645  5.83$  7.75$  11.79$
|341>   Q  0.6645  6.92$  7.57$  12.64$
|342>   Q  -1.3290  6.54$  7.45$  11.94$
|343>   Q  0.6645  6.77$  5.37$  9.24$
|344>   Q  0.6645  6.6$  6.46$  10.23$
|345>   Q  -1.3290  6.36$  5.98$  9.6$
|346>   Q  0.6645  19.4$  3.44$  10.96$
|347>   Q  0.6645  17.96$  3.88$  10.43$
|348>   Q  -1.3290  18.76$  3.51$  10.4$
|349>   Q  0.6645  6.88$  4.47$  13.99$
|350>   Q  0.6645  6.16$  5.87$  13.57$
|351>   Q  -1.3290  6.36$  5$  13.54$
|352>   Q  0.6645  13.02$  10.55$  18.43$
|353>   Q  0.6645  12.21$  11.39$  19.42$
|354>   Q  -1.3290  12.4$  11.09$  18.66$
|355>   Q  0.6645  2.26$  4.18$  13.21$
|356>   Q  0.6645  1.44$  4.65$  12.07$
|357>   Q  -1.3290  1.6$  4.12$  12.68$
|358>   Q  0.6645  9.97$  4.73$  2.49$
|359>   Q  0.6645  9.46$  3.43$  1.81$
|360>   Q  -1.3290  9.82$  3.89$  2.42$
|361>   Q  0.6645  19.63$  13.83$  11.24$
|362>   Q  0.6645  19.34$  15.42$  11.15$
|363>   Q  -1.3290  19.77$  14.67$  11.38$
|364>   Q  0.6645  11.06$  19.34$  16.98$
|365>   Q  0.6645  10.59$  20.14$  15.73$
|366>   Q  -1.3290  10.54$  19.57$  16.33$
|367>   Q  0.6645  7.01$  -0.46$  11.94$
|368>   Q  0.6645  7.29$  0$  13.31$
|369>   Q  -1.3290  7.3$  0.09$  12.49$
|370>   Q  0.6645  9.54$  18.48$  13.21$
|371>   Q  0.6645  8.3$  19.37$  13.46$
|372>   Q  -1.3290  8.85$  18.89$  12.97$
|373>   Q  0.6645  4.16$  19.25$  13.38$
|374>   Q  0.6645  4.46$  18.41$  14.61$
|375>   Q  -1.3290  4.49$  19.11$  14.14$
|376>   Q  0.6645  17.3$  11.21$  19.9$
|377>   Q  0.6645  16.5$  10.36$  20.83$
|378>   Q  -1.3290  16.59$  10.83$  20.16$
|379>   Q  0.6645  11.64$  19.03$  19.33$
|380>   Q  0.6645  12.87$  18.13$  18.81$
|381>   Q  -1.3290  12.28$  18.8$  18.79$
|382>   Q  0.6645  10.73$  3.31$  18.57$
|383>   Q  0.6645  10.91$  4.17$  17.25$
|384>   Q  -1.3290  10.66$  3.99$  18.05$
|385>   Q  0.6645  12.94$  4.34$  4.24$
|386>   Q  0.6645  13.78$  5.66$  3.91$
|387>   Q  -1.3290  13.15$  5.05$  3.82$
|388>   Q  0.6645  6.06$  7.13$  6.25$
|389>   Q  0.6645  6.4$  7.15$  4.81$
|390>   Q  -1.3290  6.34$  6.8$  5.57$
|391>   Q  0.6645  19.24$  12.45$  18.94$
|392>   Q  0.6645  17.91$  13.18$  18.98$
|393>   Q  -1.3290  18.53$  12.71$  19.29$
|394>   Q  0.6645  18.39$  6.76$  5.37$
|395>   Q  0.6645  18.48$  8.25$  4.87$
|396>   Q  -1.3290  18.56$  7.38$  4.83$
|397>   Q  0.6645  20.15$  13.56$  6.97$
|398>   Q  0.6645  19.25$  14.66$  7.12$
|399>   Q  -1.3290  19.89$  14.31$  6.77$
|400>   Q  0.6645  5.83$  14.26$  19.34$
|401>   Q  0.6645  4.68$  14.23$  18.29$
|402>   Q  -1.3290  5.39$  14.54$  18.68$
|403>   Q  0.6645  15.03$  1.27$  14.22$
|404>   Q  0.6645  14.42$  1.59$  12.83$
|405>   Q  -1.3290  14.93$  1.7$  13.5$
|406>   Q  0.6645  4.31$  14.88$  6.49$
|407>   Q  0.6645  3.91$  14.73$  7.94$
|408>   Q  -1.3290  3.78$  14.86$  7.12$
|409>   Q  0.6645  16.56$  12.2$  14.71$
|410>   Q  0.6645  15.76$  12.39$  16.03$
|411>   Q  -1.3290  16.41$  12.14$  15.54$
|412>   Q  0.6645  14.68$  16.32$  3.21$
|413>   Q  0.6645  15.96$  16.25$  2.4$
|414>   Q  -1.3290  15.18$  16.48$  2.54$
|415>   Q  0.6645  1.67$  9.78$  9.1$
|416>   Q  0.6645  0.33$  9.29$  9.49$
|417>   Q  -1.3290  0.98$  9.77$  9.57$
|418>   Q  0.6645  6.97$  9.36$  0.91$
|419>   Q  0.6645  7.87$  8.43$  0.11$
|420>   Q  -1.3290  7.61$  8.89$  0.78$
|421>   Q  0.6645  10.92$  1.03$  11.51$
|422>   Q  0.6645  9.56$  0.37$  11.78$
|423>   Q  -1.3290  10.3$  0.74$  11.97$
|424>   Q  0.6645  7.38$  2.35$  7.87$
|425>   Q  0.6645  6.16$  1.5$  7.51$
|426>   Q  -1.3290  6.99$  1.68$  7.57$
|427>   Q  0.6645  13.61$  12.55$  21.22$
|428>   Q  0.6645  12.18$  12.42$  21.83$
|429>   Q  -1.3290  12.81$  12.29$  21.24$
|430>   Q  0.6645  8.56$  17.02$  9.06$
|431>   Q  0.6645  8.31$  16.6$  7.6$
|432>   Q  -1.3290  8.23$  17.11$  8.28$
|433>   Q  0.6645  15.4$  3.47$  5.58$
|434>   Q  0.6645  14.68$  4.18$  6.68$
|435>   Q  -1.3290  15.22$  4.12$  6.07$
|436>   Q  0.6645  2.98$  7.34$  6.76$
|437>   Q  0.6645  3.02$  7.23$  5.28$
|438>   Q  -1.3290  2.71$  7.05$  6.01$
|439>   Q  0.6645  0.45$  10.81$  13.33$
|440>   Q  0.6645  1.58$  9.78$  13.21$
|441>   Q  -1.3290  1.2$  10.47$  13.52$
|442>   Q  0.6645  8.78$  3.33$  9.29$
|443>   Q  0.6645  7.27$  3.2$  9.87$
|444>   Q  -1.3290  7.89$  3.44$  9.31$
|445>   Q  0.6645  20.12$  10.95$  13.52$
|446>   Q  0.6645  20.71$  12.32$  13.41$
|447>   Q  -1.3290  20.59$  11.52$  13.18$
|448>   Q  0.6645  21.94$  12.53$  8.22$
|449>   Q  0.6645  21.96$  11.22$  9.15$
|450>   Q  -1.3290  21.65$  11.94$  8.77$
|451>   Q  0.6645  5.66$  14.27$  9.85$
|452>   Q  0.6645  4.19$  14.27$  10.15$
|453>   Q  -1.3290  4.9$  14.64$  9.95$
|454>   Q  0.6645  6.88$  7.55$  15.24$
|455>   Q  0.6645  7.97$  8.36$  14.57$
|456>   Q  -1.3290  7.23$  7.97$  14.62$
|457>   Q  0.6645  18.83$  14.66$  16.23$
|458>   Q  0.6645  17.7$  13.84$  15.6$
|459>   Q  -1.3290  18.38$  14.38$  15.62$
|460>   Q  0.6645  4.75$  2.28$  10.34$
|461>   Q  0.6645  3.94$  2.91$  9.28$
|462>   Q  -1.3290  4.17$  2.3$  9.76$
|463>   Q  0.6645  5.85$  15.72$  4.31$
|464>   Q  0.6645  5$  14.58$  3.65$
|465>   Q  -1.3290  5.37$  15.02$  4.28$
|466>   Q  0.6645  5.67$  12.92$  5.24$
|467>   Q  0.6645  6.57$  11.72$  5.25$
|468>   Q  -1.3290  5.84$  12.11$  5.12$
|469>   Q  0.6645  6.85$  1.9$  11.66$
|470>   Q  0.6645  6.7$  3.34$  12.04$
|471>   Q  -1.3290  6.61$  2.67$  11.52$
|472>   Q  0.6645  14.14$  8.25$  17.18$
|473>   Q  0.6645  14.07$  7.53$  15.78$
|474>   Q  -1.3290  13.87$  7.66$  16.59$
|475>   Q  0.6645  3.46$  7.01$  17.85$
|476>   Q  0.6645  3.74$  8.19$  16.86$
|477>   Q  -1.3290  3.62$  7.37$  17.1$
|478>   Q  0.6645  14.04$  9.01$  19.21$
|479>   Q  0.6645  15.13$  9.84$  18.78$
|480>   Q  -1.3290  14.46$  9.42$  18.65$
|481>   Q  0.6645  13.08$  1.91$  8.41$
|482>   Q  0.6645  12.46$  1.64$  7$
|483>   Q  -1.3290  12.68$  1.44$  7.79$
|484>   Q  0.6645  7.98$  16.56$  3.64$
|485>   Q  0.6645  7.79$  17.78$  4.64$
|486>   Q  -1.3290  7.66$  16.99$  4.31$
|487>   Q  0.6645  13.87$  13.04$  17.84$
|488>   Q  0.6645  13.93$  13.34$  16.31$
|489>   Q  -1.3290  14.23$  13.06$  17.07$
|490>   Q  0.6645  8.96$  6.59$  20.72$
|491>   Q  0.6645  8.31$  7.68$  19.99$
|492>   Q  -1.3290  8.36$  7.13$  20.57$
|493>   Q  0.6645  20.1$  6.5$  14.39$
|494>   Q  0.6645  20.72$  6.49$  13.04$
|495>   Q  -1.3290  20.73$  6.42$  13.87$
|496>   Q  0.6645  9.12$  0.79$  14.05$
|497>   Q  0.6645  8.9$  2.16$  14.72$
|498>   Q  -1.3290  9.07$  1.35$  14.68$
|499>   Q  0.6645  5.95$  5.13$  15.8$
|500>   Q  0.6645  5.03$  6.28$  16.31$
|501>   Q  -1.3290  5.77$  5.89$  16.12$
|502>   Q  0.6645  12.49$  1.87$  4.97$
|503>   Q  0.6645  11.67$  3.01$  5.61$
|504>   Q  -1.3290  12.36$  2.65$  5.3$
|505>   Q  0.6645  18.06$  10.89$  8.41$
|506>   Q  0.6645  19.08$  9.75$  8.54$
|507>   Q  -1.3290  18.38$  10.13$  8.25$
|508>   Q  0.6645  16.95$  9.85$  5.04$
|509>   Q  0.6645  17.66$  9.82$  6.44$
|510>   Q  -1.3290  17.59$  9.73$  5.6$
|511>   Q  0.6645  19.9$  12.03$  9.8$
|512>   Q  0.6645  19.41$  11.9$  11.32$
|513>   Q  -1.3290  19.34$  12.07$  10.47$
|514>   Q  0.6645  18.59$  7.32$  11.46$
|515>   Q  0.6645  19$  5.99$  10.81$
|516>   Q  -1.3290  18.75$  6.82$  10.82$
|517>   Q  0.6645  11.09$  18.65$  7.31$
|518>   Q  0.6645  12.52$  18.14$  7.19$
|519>   Q  -1.3290  11.88$  18.49$  7.6$
|520>   Q  0.6645  2.31$  14.37$  17.39$
|521>   Q  0.6645  2.49$  13.29$  18.49$
|522>   Q  -1.3290  2.74$  13.88$  17.92$
|523>   Q  0.6645  18.41$  17.13$  9.76$
|524>   Q  0.6645  19.95$  17.3$  9.61$
|525>   Q  -1.3290  19.23$  17.1$  9.98$
|526>   Q  0.6645  15.17$  11.23$  1.49$
|527>   Q  0.6645  14.25$  12.46$  1.72$
|528>   Q  -1.3290  14.61$  11.71$  1.88$
|529>   Q  0.6645  5.75$  13.74$  14.87$
|530>   Q  0.6645  6.2$  14.96$  14$
|531>   Q  -1.3290  6.29$  14.31$  14.54$
|532>   Q  0.6645  16.18$  19.84$  13.52$
|533>   Q  0.6645  15.94$  20.56$  12.2$
|534>   Q  -1.3290  15.7$  20.2$  12.94$
|535>   Q  0.6645  7.12$  21.61$  8.3$
|536>   Q  0.6645  7.7$  20.27$  8.83$
|537>   Q  -1.3290  7.15$  20.77$  8.42$
|538>   Q  0.6645  2.87$  12.47$  10.75$
|539>   Q  0.6645  2.69$  12.13$  9.32$
|540>   Q  -1.3290  2.78$  12.66$  9.95$
|541>   Q  0.6645  17.34$  7.78$  13.88$
|542>   Q  0.6645  18.67$  8.7$  13.71$
|543>   Q  -1.3290  18.08$  8.08$  13.48$
|544>   Q  0.6645  9.99$  12.34$  1.43$
|545>   Q  0.6645  9.69$  13.39$  0.29$
|546>   Q  -1.3290  10.16$  12.89$  0.8$
|547>   Q  0.6645  9.95$  20.47$  10.2$
|548>   Q  0.6645  9.36$  19.87$  11.41$
|549>   Q  -1.3290  9.33$  20.34$  10.71$
|550>   Q  0.6645  18.21$  7.34$  17.65$
|551>   Q  0.6645  17.91$  8.76$  17.96$
|552>   Q  -1.3290  17.87$  7.93$  18.09$
|553>   Q  0.6645  16.49$  13.63$  10.73$
|554>   Q  0.6645  17.53$  12.8$  10.25$
|555>   Q  -1.3290  16.87$  13.26$  10.12$
|556>   Q  0.6645  2.56$  5.09$  15.25$
|557>   Q  0.6645  3.71$  4.01$  15.34$
|558>   Q  -1.3290  3.21$  4.6$  14.94$
|559>   Q  0.6645  3$  17.72$  11.39$
|560>   Q  0.6645  4.36$  18.03$  10.66$
|561>   Q  -1.3290  3.81$  18.05$  11.31$
|562>   Q  0.6645  15.68$  12.22$  20.68$
|563>   Q  0.6645  15.51$  13.76$  20.78$
|564>   Q  -1.3290  15.48$  12.95$  21.08$
|565>   Q  0.6645  11.98$  14.12$  1.5$
|566>   Q  0.6645  12.52$  13.62$  2.73$
|567>   Q  -1.3290  12.57$  14.05$  2.02$
|568>   Q  0.6645  11.21$  18.21$  14.76$
|569>   Q  0.6645  11.85$  18.18$  13.43$
|570>   Q  -1.3290  11.27$  17.94$  13.96$
|571>   Q  0.6645  11.04$  3.04$  9.63$
|572>   Q  0.6645  10.79$  2.01$  8.58$
|573>   Q  -1.3290  10.58$  2.59$  9.13$
|574>   Q  0.6645  12.31$  15.6$  20.12$
|575>   Q  0.6645  12.69$  14.13$  20.17$
|576>   Q  -1.3290  12.66$  14.89$  19.84$
|577>   Q  0.6645  18.17$  18.09$  7.57$
|578>   Q  0.6645  19.48$  18.54$  7$
|579>   Q  -1.3290  18.64$  18.48$  7.01$
|580>   Q  0.6645  4.03$  6.46$  14.46$
|581>   Q  0.6645  4.55$  7.95$  14.52$
|582>   Q  -1.3290  4.16$  7.26$  14.19$
|583>   Q  0.6645  4.85$  5.35$  10.61$
|584>   Q  0.6645  4.59$  4.97$  12.05$
|585>   Q  -1.3290  4.39$  5.13$  11.27$
|586>   Q  0.6645  10.9$  2.18$  13.43$
|587>   Q  0.6645  11.64$  3.26$  12.67$
|588>   Q  -1.3290  11.43$  2.81$  13.35$
|589>   Q  0.6645  8.92$  18.59$  6.27$
|590>   Q  0.6645  9.92$  19.15$  5.37$
|591>   Q  -1.3290  9.66$  18.59$  5.88$
|592>   Q  0.6645  12.75$  4.4$  11.21$
|593>   Q  0.6645  11.09$  4.74$  11.06$
|594>   Q  -1.3290  11.85$  4.29$  11.01$
|595>   Q  0.6645  10.3$  9.11$  19.75$
|596>   Q  0.6645  10.51$  8.07$  18.72$
|597>   Q  -1.3290  10.12$  8.72$  19.06$
|598>   Q  0.6645  8.6$  11.66$  6.58$
|599>   Q  0.6645  8.4$  10.19$  6.05$
|600>   Q  -1.3290  8.34$  11.04$  6.04$
|601>   Q  0.6645  9.33$  9.18$  1.82$
|602>   Q  0.6645  10.22$  8.67$  3.07$
|603>   Q  -1.3290  10.06$  8.97$  2.26$
|604>   Q  0.6645  3.8$  13$  16.28$
|605>   Q  0.6645  5.28$  12.59$  16.48$
|606>   Q  -1.3290  4.55$  12.64$  16.08$
|607>   Q  0.6645  11.35$  16.92$  8.58$
|608>   Q  0.6645  11.18$  15.85$  9.72$
|609>   Q  -1.3290  11.41$  16.13$  8.95$
|610>   Q  0.6645  9.21$  15.22$  6.02$
|611>   Q  0.6645  7.83$  15.46$  5.51$
|612>   Q  -1.3290  8.38$  15.22$  6.08$
|613>   Q  0.6645  13.6$  16.67$  15.5$
|614>   Q  0.6645  14.19$  17.46$  14.32$
|615>   Q  -1.3290  14.17$  17.16$  15.11$
|616>   Q  0.6645  7.32$  12.69$  20.28$
|617>   Q  0.6645  7.18$  13.6$  21.46$
|618>   Q  -1.3290  6.94$  13.29$  20.72$
|619>   Q  0.6645  4.78$  8.03$  3.29$
|620>   Q  0.6645  3.57$  9$  3.8$
|621>   Q  -1.3290  3.95$  8.29$  3.46$
|622>   Q  0.6645  13.95$  7.45$  20.94$
|623>   Q  0.6645  12.66$  7.37$  19.97$
|624>   Q  -1.3290  13.25$  7.72$  20.51$
|625>   Q  0.6645  0.99$  14.06$  9.89$
|626>   Q  0.6645  -0.35$  14.78$  10.18$
|627>   Q  -1.3290  0.4$  14.7$  9.84$
|628>   Q  0.6645  17.97$  5.14$  13.12$
|629>   Q  0.6645  17.63$  3.77$  12.53$
|630>   Q  -1.3290  17.52$  4.62$  12.65$
|631>   Q  0.6645  17.51$  15.94$  14.29$
|632>   Q  0.6645  17.3$  17.52$  14.26$
|633>   Q  -1.3290  17.53$  16.76$  13.95$
|634> *
|635> 
|636>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.460000   11.150000   11.700000
  H     13.560000   10.840000   11.700000
  H     12.090000   10.850000   12.670000
  C     11.810000   10.420000   10.510000
  H     12.450000   10.790000    9.740000
  H     12.010000    9.370000   10.680000
  C     10.290000   10.690000   10.190000
  H      9.970000   10.380000    9.200000
  H     10.040000   11.770000   10.150000
  C      9.300000    9.990000   11.060000
  H      9.530000    8.920000   11.160000
  H      8.300000   10.220000   10.720000
  O      9.360000   10.550000   12.350000
  H      8.850000   11.360000   12.410000
  O     12.470000   12.560000   11.510000
  H     11.570000   12.940000   11.630000
  O     13.630000   13.090000    9.080000
  H     13.160000   12.790000    9.840000
  H     14.130000   12.370000    8.720000
  O     10.190000   13.980000   14.310000
  H      9.770000   14.630000   14.890000
  H     10.270000   14.460000   13.470000
  O     13.520000    8.080000   13.110000
  H     13.550000    8.220000   12.120000
  H     13.320000    8.980000   13.460000
  O     14.470000    7.620000   10.390000
  H     13.700000    7.290000    9.850000
  H     14.950000    8.280000    9.870000
  O      5.370000   10.610000    9.310000
  H      5.070000   10.480000   10.230000
  H      5.920000   11.390000    9.350000
  O      9.690000    6.730000    9.030000
  H      9.180000    7.490000    8.780000
  H      9.540000    6.450000    9.970000
  O      8.970000   12.920000    7.750000
  H      9.880000   13.220000    7.660000
  H      8.530000   13.660000    7.320000
  O     14.470000    5.020000   11.630000
  H     14.560000    5.950000   11.640000
  H     15.350000    4.770000   11.860000
  O      7.900000   12.720000   12.450000
  H      7.810000   13.160000   13.270000
  H      7.240000   12.020000   12.540000
  O     15.750000    9.860000    9.310000
  H     15.410000   10.220000    8.490000
  H     16.560000    9.570000    8.960000
  O      6.730000   12.960000    9.860000
  H      7.390000   13.130000    9.140000
  H      7.100000   13.060000   10.780000
  O      2.970000   10.960000    7.730000
  H      3.830000   10.940000    8.120000
  H      3.080000   10.650000    6.810000
  O      4.660000    9.350000   11.440000
  H      5.050000    9.880000   12.120000
  H      3.760000    9.120000   11.710000
  O     15.510000    6.820000   14.390000
  H     14.930000    7.240000   13.770000
  H     15.170000    5.950000   14.460000
  O     14.540000   14.020000   12.670000
  H     13.720000   13.670000   12.260000
  H     14.660000   14.920000   12.440000
  O      9.960000    9.230000   14.530000
  H     10.700000    9.770000   14.970000
  H      9.740000    9.770000   13.700000
  O      8.450000    8.710000    7.610000
  H      7.650000    8.870000    8.080000
  H      8.350000    8.010000    6.960000
  O      9.450000    5.890000   11.720000
  H      8.480000    5.930000   11.990000
  H      9.970000    6.430000   12.290000
  O     11.640000   13.500000    7.240000
  H     11.660000   14.470000    7.430000
  H     12.330000   13.190000    7.880000
  O     14.300000   10.930000    6.900000
  H     14.720000   11.040000    6.000000
  H     13.670000   10.180000    6.860000
  O     14.080000   10.820000   14.400000
  H     14.570000   10.820000   15.260000
  H     13.280000   11.200000   14.790000
  O     12.680000    6.420000    8.710000
  H     12.880000    5.460000    8.800000
  H     11.730000    6.520000    8.660000
  O     10.820000   15.510000   12.000000
  H     10.000000   15.880000   11.680000
  H     11.260000   16.280000   12.430000
  O      5.300000    7.910000    7.830000
  H      5.270000    8.700000    8.360000
  H      5.300000    7.390000    8.580000
  O     11.490000   11.350000   15.630000
  H     11.470000   11.470000   16.590000
  H     10.960000   12.140000   15.360000
  O     11.140000    6.660000   13.840000
  H     10.780000    7.430000   14.270000
  H     12.070000    6.850000   13.570000
  O     14.790000   15.500000    7.370000
  H     14.220000   14.890000    7.890000
  H     15.510000   14.900000    7.090000
  O     13.170000   14.580000   15.210000
  H     13.600000   14.620000   14.360000
  H     12.250000   14.590000   14.990000
  O      8.580000   14.820000   16.470000
  H      7.740000   14.550000   15.950000
  H      8.840000   14.120000   17.100000
  Q      9.690000    4.510000    5.700000
  Q     10.040000    3.880000    4.440000
  Q      9.890000    3.830000    5.240000
  Q      6.230000   16.430000   17.720000
  Q      7.550000   16.470000   16.870000
  Q      6.820000   16.770000   17.210000
  Q     17.250000    9.150000   12.130000
  Q     16.680000   10.090000   11.050000
  Q     17.120000    9.890000   11.730000
  Q     18.930000   10.810000   17.800000
  Q     17.720000   11.020000   16.750000
  Q     18.350000   10.590000   17.180000
  Q     13.240000   10.720000    2.730000
  Q     11.830000   10.210000    2.710000
  Q     12.530000   10.450000    3.080000
  Q      8.800000   12.000000    4.160000
  Q      9.870000   13.050000    3.840000
  Q      9.280000   12.460000    3.630000
  Q     15.350000    4.210000    8.960000
  Q     15.370000    3.040000    8.080000
  Q     14.970000    3.610000    8.540000
  Q     16.370000    6.660000   18.290000
  Q     14.980000    6.430000   17.730000
  Q     15.680000    6.200000   18.130000
  Q     15.180000   11.730000    3.900000
  Q     16.510000   12.150000    4.590000
  Q     15.730000   11.750000    4.520000
  Q     16.190000   18.430000    8.840000
  Q     16.030000   16.920000    8.570000
  Q     16.430000   17.620000    8.870000
  Q      5.810000    2.550000   16.320000
  Q      4.780000    3.420000   17.000000
  Q      5.190000    3.100000   16.320000
  Q     20.810000    8.280000    8.040000
  Q     19.980000    7.860000    9.290000
  Q     20.500000    8.350000    8.830000
  Q      3.410000   13.380000   13.520000
  Q      2.920000   11.950000   13.360000
  Q      3.340000   12.640000   13.160000
  Q     17.180000    4.700000    6.610000
  Q     18.670000    4.980000    7.220000
  Q     17.910000    5.170000    6.810000
  Q     18.610000   13.190000    4.510000
  Q     17.760000   13.030000    3.230000
  Q     17.900000   13.180000    4.050000
  Q     11.230000    3.730000   14.820000
  Q     11.200000    5.310000   14.950000
  Q     11.210000    4.520000   15.240000
  Q     15.170000    6.230000    5.120000
  Q     15.360000    7.260000    3.980000
  Q     14.970000    6.850000    4.560000
  Q      7.350000    9.060000   17.440000
  Q      6.340000    9.160000   18.490000
  Q      6.690000    8.790000   17.840000
  Q      5.160000    9.250000   16.550000
  Q      4.410000   10.480000   16.110000
  Q      4.690000    9.670000   15.990000
  Q      6.400000    6.590000    2.700000
  Q      6.850000    7.900000    2.150000
  Q      6.520000    7.410000    2.740000
  Q      4.830000   16.310000   15.980000
  Q      3.490000   16.190000   15.220000
  Q      4.090000   16.580000   15.680000
  Q      1.350000    6.290000   10.070000
  Q      2.590000    5.880000   10.840000
  Q      1.780000    6.160000   10.760000
  Q     20.650000    9.220000   15.000000
  Q     19.480000    9.960000   15.610000
  Q     19.920000    9.610000   14.980000
  Q      6.580000   17.650000    8.770000
  Q      5.210000   17.020000    8.770000
  Q      5.760000   17.630000    8.930000
  Q      5.210000   10.440000   20.440000
  Q      5.580000    8.940000   20.700000
  Q      5.650000    9.710000   20.340000
  Q     16.410000    2.090000   11.930000
  Q     15.460000    2.470000   10.760000
  Q     16.190000    2.380000   11.140000
  Q      9.590000   12.490000   18.900000
  Q      9.440000   13.880000   19.480000
  Q      9.500000   13.320000   18.860000
  Q     17.210000   13.700000    8.150000
  Q     17.140000   13.550000    6.630000
  Q     17.200000   13.970000    7.350000
  Q     11.100000    9.330000   22.110000
  Q     11.930000    9.980000   21.020000
  Q     11.240000    9.730000   21.400000
  Q     19.650000   10.610000    5.040000
  Q     20.820000   11.850000    4.890000
  Q     20.090000   11.360000    4.710000
  Q     16.890000   11.620000   12.610000
  Q     16.060000   12.970000   12.720000
  Q     16.740000   12.430000   12.850000
  Q      2.200000   15.460000   13.160000
  Q      1.790000   14.870000   14.550000
  Q      2.330000   15.210000   13.950000
  Q     11.570000   15.710000    4.990000
  Q     10.660000   16.670000    5.600000
  Q     10.950000   15.920000    5.470000
  Q      6.400000    6.320000   18.360000
  Q      6.840000    6.280000   19.850000
  Q      6.340000    6.100000   19.180000
  Q     16.370000   16.710000   12.360000
  Q     15.890000   17.100000   10.920000
  Q     15.820000   16.790000   11.710000
  Q     13.370000    4.370000   15.160000
  Q     14.370000    3.560000   14.180000
  Q     14.130000    4.040000   14.870000
  Q      7.590000   11.930000   17.440000
  Q      6.980000   13.230000   17.740000
  Q      7.000000   12.500000   17.370000
  Q     15.100000   16.720000   18.550000
  Q     13.770000   16.350000   19.360000
  Q     14.410000   16.870000   19.040000
  Q      5.810000    4.980000    4.690000
  Q      5.600000    3.530000    4.230000
  Q      5.550000    4.370000    4.200000
  Q      9.230000    6.210000    7.210000
  Q      8.070000    5.990000    6.160000
  Q      8.880000    6.150000    6.450000
  Q     17.490000    5.890000   15.730000
  Q     18.670000    5.430000   16.430000
  Q     18.250000    5.960000   16.010000
  Q      1.140000   11.140000   16.610000
  Q      0.890000   11.410000   15.120000
  Q      0.970000   11.620000   15.930000
  Q      9.350000   10.100000   16.400000
  Q      9.100000    9.830000   17.830000
  Q      8.890000   10.150000   17.100000
  Q     11.930000   21.580000    8.920000
  Q     11.840000   20.020000    9.010000
  Q     11.740000   20.830000    9.260000
  Q      1.920000   13.860000    7.110000
  Q      0.470000   14.430000    6.950000
  Q      1.080000   13.840000    6.900000
  Q     13.670000    7.830000    6.020000
  Q     12.880000    7.620000    7.270000
  Q     13.090000    8.030000    6.580000
  Q     16.200000    7.350000    1.860000
  Q     17.250000    7.670000    2.990000
  Q     16.610000    7.830000    2.450000
  Q      1.690000    7.800000   11.770000
  Q      2.940000    7.870000   12.860000
  Q      2.250000    8.150000   12.370000
  Q      8.710000   17.700000   11.430000
  Q      7.770000   16.630000   11.100000
  Q      8.500000   16.980000   11.090000
  Q     11.230000    8.150000    5.220000
  Q      9.980000    7.180000    5.220000
  Q     10.540000    7.760000    4.910000
  Q     12.500000   21.540000   14.200000
  Q     11.110000   21.800000   13.460000
  Q     11.650000   21.490000   14.070000
  Q      2.500000   10.950000    4.690000
  Q      4.090000   11.160000    4.540000
  Q      3.350000   10.700000    4.680000
  Q     13.940000   15.780000    5.520000
  Q     13.440000   14.710000    4.600000
  Q     13.620000   15.510000    4.800000
  Q     11.910000   12.920000    5.360000
  Q     12.010000   11.950000    4.260000
  Q     11.960000   12.720000    4.580000
  Q      5.280000   15.590000   11.800000
  Q      5.230000   16.820000   12.660000
  Q      5.490000   16.050000   12.470000
  Q     12.410000    7.130000   17.650000
  Q     11.660000    6.040000   18.510000
  Q     11.880000    6.820000   18.250000
  Q     11.770000    6.110000    2.350000
  Q     10.880000    7.160000    1.800000
  Q     11.180000    6.390000    1.830000
  Q     14.710000    0.380000   11.380000
  Q     13.400000   -0.190000   10.990000
  Q     13.900000    0.390000   11.280000
  Q      5.830000   10.630000    2.870000
  Q      4.670000   10.430000    1.890000
  Q      5.480000   10.480000    2.140000
  Q      7.780000   14.340000    1.610000
  Q      7.540000   12.930000    1.900000
  Q      7.430000   13.580000    1.460000
  Q     15.820000   14.310000   17.930000
  Q     16.880000   15.370000   17.940000
  Q     16.540000   14.650000   18.190000
  Q      5.750000   10.300000   14.240000
  Q      5.010000   11.500000   13.720000
  Q      5.600000   10.920000   13.700000
  Q     16.710000    5.910000    9.890000
  Q     17.120000    5.670000    8.380000
  Q     16.760000    5.470000    9.170000
  Q      8.620000    4.760000   15.110000
  Q      8.100000    3.720000   16.070000
  Q      8.190000    4.060000   15.300000
  Q     20.510000   14.730000   13.320000
  Q     19.920000   14.480000   14.710000
  Q     20.550000   14.470000   14.130000
  Q      7.710000   10.570000   20.410000
  Q      9.240000   10.900000   20.820000
  Q      8.490000   10.960000   20.370000
  Q     14.120000   19.240000   12.660000
  Q     13.780000   17.780000   12.130000
  Q     13.630000   18.530000   12.530000
  Q      7.230000   18.830000   17.420000
  Q      8.660000   19.360000   17.030000
  Q      7.830000   19.440000   17.330000
  Q      7.240000    4.310000   18.540000
  Q      8.660000    4.010000   18.080000
  Q      7.850000    3.820000   18.170000
  Q     16.490000   17.960000   17.350000
  Q     16.020000   16.910000   16.380000
  Q     16.430000   17.140000   17.050000
  Q      5.830000    7.750000   11.790000
  Q      6.920000    7.570000   12.640000
  Q      6.540000    7.450000   11.940000
  Q      6.770000    5.370000    9.240000
  Q      6.600000    6.460000   10.230000
  Q      6.360000    5.980000    9.600000
  Q     19.400000    3.440000   10.960000
  Q     17.960000    3.880000   10.430000
  Q     18.760000    3.510000   10.400000
  Q      6.880000    4.470000   13.990000
  Q      6.160000    5.870000   13.570000
  Q      6.360000    5.000000   13.540000
  Q     13.020000   10.550000   18.430000
  Q     12.210000   11.390000   19.420000
  Q     12.400000   11.090000   18.660000
  Q      2.260000    4.180000   13.210000
  Q      1.440000    4.650000   12.070000
  Q      1.600000    4.120000   12.680000
  Q      9.970000    4.730000    2.490000
  Q      9.460000    3.430000    1.810000
  Q      9.820000    3.890000    2.420000
  Q     19.630000   13.830000   11.240000
  Q     19.340000   15.420000   11.150000
  Q     19.770000   14.670000   11.380000
  Q     11.060000   19.340000   16.980000
  Q     10.590000   20.140000   15.730000
  Q     10.540000   19.570000   16.330000
  Q      7.010000   -0.460000   11.940000
  Q      7.290000    0.000000   13.310000
  Q      7.300000    0.090000   12.490000
  Q      9.540000   18.480000   13.210000
  Q      8.300000   19.370000   13.460000
  Q      8.850000   18.890000   12.970000
  Q      4.160000   19.250000   13.380000
  Q      4.460000   18.410000   14.610000
  Q      4.490000   19.110000   14.140000
  Q     17.300000   11.210000   19.900000
  Q     16.500000   10.360000   20.830000
  Q     16.590000   10.830000   20.160000
  Q     11.640000   19.030000   19.330000
  Q     12.870000   18.130000   18.810000
  Q     12.280000   18.800000   18.790000
  Q     10.730000    3.310000   18.570000
  Q     10.910000    4.170000   17.250000
  Q     10.660000    3.990000   18.050000
  Q     12.940000    4.340000    4.240000
  Q     13.780000    5.660000    3.910000
  Q     13.150000    5.050000    3.820000
  Q      6.060000    7.130000    6.250000
  Q      6.400000    7.150000    4.810000
  Q      6.340000    6.800000    5.570000
  Q     19.240000   12.450000   18.940000
  Q     17.910000   13.180000   18.980000
  Q     18.530000   12.710000   19.290000
  Q     18.390000    6.760000    5.370000
  Q     18.480000    8.250000    4.870000
  Q     18.560000    7.380000    4.830000
  Q     20.150000   13.560000    6.970000
  Q     19.250000   14.660000    7.120000
  Q     19.890000   14.310000    6.770000
  Q      5.830000   14.260000   19.340000
  Q      4.680000   14.230000   18.290000
  Q      5.390000   14.540000   18.680000
  Q     15.030000    1.270000   14.220000
  Q     14.420000    1.590000   12.830000
  Q     14.930000    1.700000   13.500000
  Q      4.310000   14.880000    6.490000
  Q      3.910000   14.730000    7.940000
  Q      3.780000   14.860000    7.120000
  Q     16.560000   12.200000   14.710000
  Q     15.760000   12.390000   16.030000
  Q     16.410000   12.140000   15.540000
  Q     14.680000   16.320000    3.210000
  Q     15.960000   16.250000    2.400000
  Q     15.180000   16.480000    2.540000
  Q      1.670000    9.780000    9.100000
  Q      0.330000    9.290000    9.490000
  Q      0.980000    9.770000    9.570000
  Q      6.970000    9.360000    0.910000
  Q      7.870000    8.430000    0.110000
  Q      7.610000    8.890000    0.780000
  Q     10.920000    1.030000   11.510000
  Q      9.560000    0.370000   11.780000
  Q     10.300000    0.740000   11.970000
  Q      7.380000    2.350000    7.870000
  Q      6.160000    1.500000    7.510000
  Q      6.990000    1.680000    7.570000
  Q     13.610000   12.550000   21.220000
  Q     12.180000   12.420000   21.830000
  Q     12.810000   12.290000   21.240000
  Q      8.560000   17.020000    9.060000
  Q      8.310000   16.600000    7.600000
  Q      8.230000   17.110000    8.280000
  Q     15.400000    3.470000    5.580000
  Q     14.680000    4.180000    6.680000
  Q     15.220000    4.120000    6.070000
  Q      2.980000    7.340000    6.760000
  Q      3.020000    7.230000    5.280000
  Q      2.710000    7.050000    6.010000
  Q      0.450000   10.810000   13.330000
  Q      1.580000    9.780000   13.210000
  Q      1.200000   10.470000   13.520000
  Q      8.780000    3.330000    9.290000
  Q      7.270000    3.200000    9.870000
  Q      7.890000    3.440000    9.310000
  Q     20.120000   10.950000   13.520000
  Q     20.710000   12.320000   13.410000
  Q     20.590000   11.520000   13.180000
  Q     21.940000   12.530000    8.220000
  Q     21.960000   11.220000    9.150000
  Q     21.650000   11.940000    8.770000
  Q      5.660000   14.270000    9.850000
  Q      4.190000   14.270000   10.150000
  Q      4.900000   14.640000    9.950000
  Q      6.880000    7.550000   15.240000
  Q      7.970000    8.360000   14.570000
  Q      7.230000    7.970000   14.620000
  Q     18.830000   14.660000   16.230000
  Q     17.700000   13.840000   15.600000
  Q     18.380000   14.380000   15.620000
  Q      4.750000    2.280000   10.340000
  Q      3.940000    2.910000    9.280000
  Q      4.170000    2.300000    9.760000
  Q      5.850000   15.720000    4.310000
  Q      5.000000   14.580000    3.650000
  Q      5.370000   15.020000    4.280000
  Q      5.670000   12.920000    5.240000
  Q      6.570000   11.720000    5.250000
  Q      5.840000   12.110000    5.120000
  Q      6.850000    1.900000   11.660000
  Q      6.700000    3.340000   12.040000
  Q      6.610000    2.670000   11.520000
  Q     14.140000    8.250000   17.180000
  Q     14.070000    7.530000   15.780000
  Q     13.870000    7.660000   16.590000
  Q      3.460000    7.010000   17.850000
  Q      3.740000    8.190000   16.860000
  Q      3.620000    7.370000   17.100000
  Q     14.040000    9.010000   19.210000
  Q     15.130000    9.840000   18.780000
  Q     14.460000    9.420000   18.650000
  Q     13.080000    1.910000    8.410000
  Q     12.460000    1.640000    7.000000
  Q     12.680000    1.440000    7.790000
  Q      7.980000   16.560000    3.640000
  Q      7.790000   17.780000    4.640000
  Q      7.660000   16.990000    4.310000
  Q     13.870000   13.040000   17.840000
  Q     13.930000   13.340000   16.310000
  Q     14.230000   13.060000   17.070000
  Q      8.960000    6.590000   20.720000
  Q      8.310000    7.680000   19.990000
  Q      8.360000    7.130000   20.570000
  Q     20.100000    6.500000   14.390000
  Q     20.720000    6.490000   13.040000
  Q     20.730000    6.420000   13.870000
  Q      9.120000    0.790000   14.050000
  Q      8.900000    2.160000   14.720000
  Q      9.070000    1.350000   14.680000
  Q      5.950000    5.130000   15.800000
  Q      5.030000    6.280000   16.310000
  Q      5.770000    5.890000   16.120000
  Q     12.490000    1.870000    4.970000
  Q     11.670000    3.010000    5.610000
  Q     12.360000    2.650000    5.300000
  Q     18.060000   10.890000    8.410000
  Q     19.080000    9.750000    8.540000
  Q     18.380000   10.130000    8.250000
  Q     16.950000    9.850000    5.040000
  Q     17.660000    9.820000    6.440000
  Q     17.590000    9.730000    5.600000
  Q     19.900000   12.030000    9.800000
  Q     19.410000   11.900000   11.320000
  Q     19.340000   12.070000   10.470000
  Q     18.590000    7.320000   11.460000
  Q     19.000000    5.990000   10.810000
  Q     18.750000    6.820000   10.820000
  Q     11.090000   18.650000    7.310000
  Q     12.520000   18.140000    7.190000
  Q     11.880000   18.490000    7.600000
  Q      2.310000   14.370000   17.390000
  Q      2.490000   13.290000   18.490000
  Q      2.740000   13.880000   17.920000
  Q     18.410000   17.130000    9.760000
  Q     19.950000   17.300000    9.610000
  Q     19.230000   17.100000    9.980000
  Q     15.170000   11.230000    1.490000
  Q     14.250000   12.460000    1.720000
  Q     14.610000   11.710000    1.880000
  Q      5.750000   13.740000   14.870000
  Q      6.200000   14.960000   14.000000
  Q      6.290000   14.310000   14.540000
  Q     16.180000   19.840000   13.520000
  Q     15.940000   20.560000   12.200000
  Q     15.700000   20.200000   12.940000
  Q      7.120000   21.610000    8.300000
  Q      7.700000   20.270000    8.830000
  Q      7.150000   20.770000    8.420000
  Q      2.870000   12.470000   10.750000
  Q      2.690000   12.130000    9.320000
  Q      2.780000   12.660000    9.950000
  Q     17.340000    7.780000   13.880000
  Q     18.670000    8.700000   13.710000
  Q     18.080000    8.080000   13.480000
  Q      9.990000   12.340000    1.430000
  Q      9.690000   13.390000    0.290000
  Q     10.160000   12.890000    0.800000
  Q      9.950000   20.470000   10.200000
  Q      9.360000   19.870000   11.410000
  Q      9.330000   20.340000   10.710000
  Q     18.210000    7.340000   17.650000
  Q     17.910000    8.760000   17.960000
  Q     17.870000    7.930000   18.090000
  Q     16.490000   13.630000   10.730000
  Q     17.530000   12.800000   10.250000
  Q     16.870000   13.260000   10.120000
  Q      2.560000    5.090000   15.250000
  Q      3.710000    4.010000   15.340000
  Q      3.210000    4.600000   14.940000
  Q      3.000000   17.720000   11.390000
  Q      4.360000   18.030000   10.660000
  Q      3.810000   18.050000   11.310000
  Q     15.680000   12.220000   20.680000
  Q     15.510000   13.760000   20.780000
  Q     15.480000   12.950000   21.080000
  Q     11.980000   14.120000    1.500000
  Q     12.520000   13.620000    2.730000
  Q     12.570000   14.050000    2.020000
  Q     11.210000   18.210000   14.760000
  Q     11.850000   18.180000   13.430000
  Q     11.270000   17.940000   13.960000
  Q     11.040000    3.040000    9.630000
  Q     10.790000    2.010000    8.580000
  Q     10.580000    2.590000    9.130000
  Q     12.310000   15.600000   20.120000
  Q     12.690000   14.130000   20.170000
  Q     12.660000   14.890000   19.840000
  Q     18.170000   18.090000    7.570000
  Q     19.480000   18.540000    7.000000
  Q     18.640000   18.480000    7.010000
  Q      4.030000    6.460000   14.460000
  Q      4.550000    7.950000   14.520000
  Q      4.160000    7.260000   14.190000
  Q      4.850000    5.350000   10.610000
  Q      4.590000    4.970000   12.050000
  Q      4.390000    5.130000   11.270000
  Q     10.900000    2.180000   13.430000
  Q     11.640000    3.260000   12.670000
  Q     11.430000    2.810000   13.350000
  Q      8.920000   18.590000    6.270000
  Q      9.920000   19.150000    5.370000
  Q      9.660000   18.590000    5.880000
  Q     12.750000    4.400000   11.210000
  Q     11.090000    4.740000   11.060000
  Q     11.850000    4.290000   11.010000
  Q     10.300000    9.110000   19.750000
  Q     10.510000    8.070000   18.720000
  Q     10.120000    8.720000   19.060000
  Q      8.600000   11.660000    6.580000
  Q      8.400000   10.190000    6.050000
  Q      8.340000   11.040000    6.040000
  Q      9.330000    9.180000    1.820000
  Q     10.220000    8.670000    3.070000
  Q     10.060000    8.970000    2.260000
  Q      3.800000   13.000000   16.280000
  Q      5.280000   12.590000   16.480000
  Q      4.550000   12.640000   16.080000
  Q     11.350000   16.920000    8.580000
  Q     11.180000   15.850000    9.720000
  Q     11.410000   16.130000    8.950000
  Q      9.210000   15.220000    6.020000
  Q      7.830000   15.460000    5.510000
  Q      8.380000   15.220000    6.080000
  Q     13.600000   16.670000   15.500000
  Q     14.190000   17.460000   14.320000
  Q     14.170000   17.160000   15.110000
  Q      7.320000   12.690000   20.280000
  Q      7.180000   13.600000   21.460000
  Q      6.940000   13.290000   20.720000
  Q      4.780000    8.030000    3.290000
  Q      3.570000    9.000000    3.800000
  Q      3.950000    8.290000    3.460000
  Q     13.950000    7.450000   20.940000
  Q     12.660000    7.370000   19.970000
  Q     13.250000    7.720000   20.510000
  Q      0.990000   14.060000    9.890000
  Q     -0.350000   14.780000   10.180000
  Q      0.400000   14.700000    9.840000
  Q     17.970000    5.140000   13.120000
  Q     17.630000    3.770000   12.530000
  Q     17.520000    4.620000   12.650000
  Q     17.510000   15.940000   14.290000
  Q     17.300000   17.520000   14.260000
  Q     17.530000   16.760000   13.950000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.545988   21.070446   22.109796
   1 H     1.0000    0     1.008   25.624686   20.484631   22.109796
   2 H     1.0000    0     1.008   22.846789   20.503529   23.942830
   3 C     6.0000    0    12.011   22.317666   19.690946   19.861022
   4 H     1.0000    0     1.008   23.527090   20.390145   18.405933
   5 H     1.0000    0     1.008   22.695611   17.706734   20.182275
   6 C     6.0000    0    12.011   19.445282   20.201172   19.256309
   7 H     1.0000    0     1.008   18.840570   19.615357   17.385480
   8 H     1.0000    0     1.008   18.972850   22.242077   19.180720
   9 C     6.0000    0    12.011   17.574453   18.878364   20.900371
  10 H     1.0000    0     1.008   18.009090   16.856357   21.089344
  11 H     1.0000    0     1.008   15.684727   19.313001   20.257864
  12 O     8.0000    0    15.999   17.687837   19.936611   23.338118
  13 H     1.0000    0     1.008   16.724076   21.467289   23.451501
  14 O     8.0000    0    15.999   23.564885   23.734960   21.750748
  15 H     1.0000    0     1.008   21.864131   24.453056   21.977515
  16 O     8.0000    0    15.999   25.756967   24.736515   17.158713
  17 H     1.0000    0     1.008   24.868796   24.169597   18.594905
  18 H     1.0000    0     1.008   26.701830   23.375912   16.478412
  19 O     8.0000    0    15.999   19.256309   26.418371   27.041981
  20 H     1.0000    0     1.008   18.462624   27.646693   28.138022
  21 H     1.0000    0     1.008   19.407487   27.325440   25.454611
  22 O     8.0000    0    15.999   25.549097   15.268987   24.774310
  23 H     1.0000    0     1.008   25.605789   15.533549   22.903481
  24 H     1.0000    0     1.008   25.171152   16.969741   25.435714
  25 O     8.0000    0    15.999   27.344337   14.399713   19.634255
  26 H     1.0000    0     1.008   25.889248   13.776104   18.613802
  27 H     1.0000    0     1.008   28.251406   15.646932   18.651597
  28 O     8.0000    0    15.999   10.147829   20.049994   17.593350
  29 H     1.0000    0     1.008    9.580911   19.804330   19.331898
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  31 O     8.0000    0    15.999   18.311446   12.717857   17.064227
  32 H     1.0000    0     1.008   17.347686   14.154049   16.591795
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  46 O     8.0000    0    15.999   12.717857   24.490851   18.632700
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 368 Q     0.6645    0     0.000   34.922139   15.590241    9.202966
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 503 Q     0.6645    0     0.000   11.716302   28.270303   26.456166
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 505 Q     0.6645    0     0.000   30.575769   37.492166   25.549097
 506 Q     0.6645    0     0.000   30.122235   38.852769   23.054659
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 517 Q     0.6645    0     0.000   18.878364   23.319220    2.702308
 518 Q     0.6645    0     0.000   18.311446   25.303433    0.548021
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 520 Q     0.6645    0     0.000   18.802775   38.682694   19.275207
 521 Q     0.6645    0     0.000   17.687837   37.548858   21.561775
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 524 Q     0.6645    0     0.000   33.844995   16.554001   33.939481
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 527 Q     0.6645    0     0.000   33.126899   24.188495   19.369693
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 529 Q     0.6645    0     0.000    4.837699    9.618706   28.818324
 530 Q     0.6645    0     0.000    7.010884    7.577802   28.988399
 531 Q    -1.3290    0     0.000    6.066021    8.692740   28.232508
 532 Q     0.6645    0     0.000    5.669178   33.485947   21.523981
 533 Q     0.6645    0     0.000    8.239206   34.071762   20.144481
 534 Q    -1.3290    0     0.000    7.199857   34.109557   21.372803
 535 Q     0.6645    0     0.000   29.630906   23.092453   39.079536
 536 Q     0.6645    0     0.000   29.309652   26.002632   39.268509
 537 Q    -1.3290    0     0.000   29.252961   24.471953   39.835427
 538 Q     0.6645    0     0.000   22.638919   26.682933    2.834589
 539 Q     0.6645    0     0.000   23.659371   25.738070    5.158952
 540 Q    -1.3290    0     0.000   23.753858   26.550652    3.817247
 541 Q     0.6645    0     0.000   21.183830   34.411913   27.892358
 542 Q     0.6645    0     0.000   22.393255   34.355221   25.379022
 543 Q    -1.3290    0     0.000   21.297214   33.901687   26.380577
 544 Q     0.6645    0     0.000   20.862577    5.744767   18.198063
 545 Q     0.6645    0     0.000   20.390145    3.798350   16.213850
 546 Q    -1.3290    0     0.000   19.993302    4.894391   17.253200
 547 Q     0.6645    0     0.000   23.262529   29.479728   38.021290
 548 Q     0.6645    0     0.000   23.980625   26.701830   38.115776
 549 Q    -1.3290    0     0.000   23.923933   28.138022   37.492166
 550 Q     0.6645    0     0.000   34.336324   34.185146   14.305227
 551 Q     0.6645    0     0.000   36.811865   35.035523   13.228083
 552 Q    -1.3290    0     0.000   35.224495   34.922139   13.246980
 553 Q     0.6645    0     0.000    7.615596   12.207631   27.325440
 554 Q     0.6645    0     0.000    8.598254   15.023323   27.438823
 555 Q    -1.3290    0     0.000    7.861261   13.719412   26.815214
 556 Q     0.6645    0     0.000    9.165172   10.110035   20.049994
 557 Q     0.6645    0     0.000    8.673843    9.391939   22.771200
 558 Q    -1.3290    0     0.000    8.295898    9.694295   21.297214
 559 Q     0.6645    0     0.000   20.598015    4.119603   25.379022
 560 Q     0.6645    0     0.000   21.996412    6.160507   23.942830
 561 Q    -1.3290    0     0.000   21.599570    5.310130   25.227844
 562 Q     0.6645    0     0.000   16.856357   35.130009   11.848583
 563 Q     0.6645    0     0.000   18.746083   36.188255   10.147829
 564 Q    -1.3290    0     0.000   18.254754   35.130009   11.111590
 565 Q     0.6645    0     0.000   24.094008    8.314795   21.183830
 566 Q     0.6645    0     0.000   20.957063    8.957302   20.900371
 567 Q    -1.3290    0     0.000   22.393255    8.106925   20.805885
 568 Q     0.6645    0     0.000   19.464179   17.215405   37.322091
 569 Q     0.6645    0     0.000   19.861022   15.250090   35.375673
 570 Q    -1.3290    0     0.000   19.124028   16.478412   36.018180
 571 Q     0.6645    0     0.000   16.251645   22.034207   12.434398
 572 Q     0.6645    0     0.000   15.873700   19.256309   11.432843
 573 Q    -1.3290    0     0.000   15.760316   20.862577   11.413946
 574 Q     0.6645    0     0.000   17.631145   17.347686    3.439302
 575 Q     0.6645    0     0.000   19.313001   16.383926    5.801459
 576 Q    -1.3290    0     0.000   19.010645   16.950843    4.270781
 577 Q     0.6645    0     0.000    7.180959   24.566440   30.764741
 578 Q     0.6645    0     0.000    9.977754   23.791652   31.142687
 579 Q    -1.3290    0     0.000    8.598254   23.886138   30.386796
 580 Q     0.6645    0     0.000   21.448392   31.974166   16.213850
 581 Q     0.6645    0     0.000   21.127138   29.952159   18.368138
 582 Q    -1.3290    0     0.000   21.561775   30.481283   16.913049
 583 Q     0.6645    0     0.000   17.404378   28.761632   11.376151
 584 Q     0.6645    0     0.000   14.796556   29.215166   10.412391
 585 Q    -1.3290    0     0.000   15.835905   28.761632   11.489535
 586 Q     0.6645    0     0.000   25.700275   31.501735   29.290755
 587 Q     0.6645    0     0.000   26.815214   32.994618   27.060878
 588 Q    -1.3290    0     0.000   26.777419   32.427700   28.553762
 589 Q     0.6645    0     0.000   13.832795   23.980625   38.323646
 590 Q     0.6645    0     0.000   13.568234   25.700275   40.553523
 591 Q    -1.3290    0     0.000   13.114699   25.114460   39.155125
 592 Q     0.6645    0     0.000    9.032891   15.174501    6.217199
 593 Q     0.6645    0     0.000    6.746322   17.007535    7.180959
 594 Q    -1.3290    0     0.000    7.464418   15.665830    6.538452
 595 Q     0.6645    0     0.000   26.361680   14.078460   39.570865
 596 Q     0.6645    0     0.000   23.923933   13.927282   37.737831
 597 Q    -1.3290    0     0.000   25.038871   14.588686   38.758283
 598 Q     0.6645    0     0.000    1.870829   26.569549   18.689391
 599 Q     0.6645    0     0.000   -0.661404   27.930152   19.237412
 600 Q    -1.3290    0     0.000    0.755890   27.778974   18.594905
 601 Q     0.6645    0     0.000   33.958379    9.713192   24.793207
 602 Q     0.6645    0     0.000   33.315872    7.124268   23.678268
 603 Q    -1.3290    0     0.000   33.108002    8.730535   23.905036
 604 Q     0.6645    0     0.000   33.089105   30.122235   27.004186
 605 Q     0.6645    0     0.000   32.692262   33.108002   26.947495
 606 Q    -1.3290    0     0.000   33.126899   31.671810   26.361680

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.142847321386     0.00000000     0.00000000
 H      1   2   0     1.080647953776   104.72901815     0.00000000
 C      1   2   3     1.539967532125   106.12171071   238.30812578
 H      4   1   2     1.067426812479    98.05022703   303.27996965
 H      4   1   2     1.082312339392   105.10037023    56.39394577
 C      4   1   2     1.576610287928   118.85485533   182.80229479
 H      7   4   1     1.085633455638   114.85743036   163.40005643
 H      7   4   1     1.109279045146   113.03737620    49.13122833
 C      7   4   1     1.492313639956   116.16272384   281.81194965
 H     10   7   4     1.098999545041   111.77131047   311.33487077
 H     10   7   4     1.080971785016   109.30116881   182.30172542
 O     10   7   4     1.407586587035   108.62609424    69.36055442
 H     13  10   7     0.959062041789   111.75736721    81.81460388
 O      1   2   3     1.422778970888   105.19179827   119.81215902
 H     15   1   2     0.984276383949   111.09375899   188.49615707
 O      5   4   1     2.667958020659   137.94095343   320.00546443
 H     17   5   4     0.942602779542    46.02355928     9.57110940
 H     17   5   4     0.947628619239    70.87321433   154.29968682
 O     16  15   1     3.188792875055   128.61537384    88.68973555
 H     20  16  15     0.967109094156   155.66903746   120.01581356
 H     20  16  15     0.970772887961    53.01331957   128.14779274
 O      2   1   3     3.099564485537   103.24496204    40.28041567
 H     23   2   1     1.000299955013    54.88419790    98.86439896
 H     23   2   1     0.986154146166    49.56490674   293.39273534
 O     24  23   2     2.049219363563   143.90260141   134.14991915
 H     26  24  23     0.996694536957   101.97567111   121.25632500
 H     26  24  23     0.967677632272   118.46719079   240.24721595
 O     12  10   7     3.274919846347   171.27188207    73.76546023
 H     29  12  10     0.976370831191    81.56749975   134.11498612
 H     29  12  10     0.955248658727    64.15647436   244.49976494
 O     11  10   7     3.059182897442   130.13410038   298.96976985
 H     32  11  10     0.948788701450    65.28624053   338.65350028
 H     32  11  10     0.992219733728    62.25677745   201.54482422
 O      9   7   4     2.868344470248   120.30410514   120.28478390
 H     35   9   7     0.962392851179    81.40185692   258.56772297
 H     35   9   7     0.962340895941   148.50937182   165.97607965
 O     26  24  23     2.880555501982    84.31047217    36.33626336
 H     38  26  24     0.934398202053    26.65191176   320.78161044
 H     38  26  24     0.943292107462   110.13157481   249.66279847
 O     14  13  10     1.659427612160   176.48494933    35.71403176
 H     41  14  13     0.934933152691   117.51325386   141.32356394
 H     41  14  13     0.966281532474    78.43732365    44.65545255
 O     28  26  24     1.857417562101   162.90817456     6.36916006
 H     44  28  26     0.957914401186   115.14426049   239.72483641
 H     44  28  26     0.928816451189   102.92210974   136.66868682
 O     31  29  12     1.838776767310   164.24494457   268.19720816
 H     47  31  29     0.991413132856   103.78241106   178.49026810
 H     47  31  29     0.996644369873   120.34706388    49.58273145
 O     29  12  10     2.894632964643   172.39465592   319.62601211
 H     50  29  31     0.944510455209    10.61777516    39.81648273
 H     50  29  31     0.977036335046   112.47389514    95.43804227
 O     30  29  12     1.705608395852   146.15403388   274.94356737
 H     53  30  29     0.946255779375    92.27262940   142.74835240
 H     53  30  29     0.967367561995   125.39211454   257.34238974
 O     23   2   1     2.680690209629   128.76785656   203.01349704
 H     56  23   2     0.947206418897    12.70462774   295.51218952
 H     56  23   2     0.936696322188   101.70006035   194.62710264
 O     15   1   2     2.786054557973   117.96633075   324.72694998
 H     59  15   1     0.981325634028    10.97746023   201.16982798
 H     59  15   1     0.936642941574   119.76780563   169.20596207
 O     13  10   7     2.618167297940   124.90895608   240.12358062
 H     62  13  10     1.016267681273   105.03890405   128.28926364
 H     62  13  10     1.014347080639     1.94519271   152.06161039
 O     33  32  11     1.841249575696   155.68548712   151.38962579
 H     65  33  32     0.941541289589    97.60062247   146.61313533
 H     65  33  32     0.960468635615    89.33581300    34.58915407
 O     34  32  11     1.839619525880   173.99772582   260.06015773
 H     68  34  32     1.007670581093   106.85208342   183.83642199
 H     68  34  32     0.941753683295   111.97524394    62.99001931
 O     36  35   9     1.830956034426   167.96986816   101.44280835
 H     71  36  35     0.988635423197    97.20409327   153.06740637
 H     71  36  35     0.990858213873   118.25340678   258.19785662
 O     45  44  28     2.065018159726   168.26989243    48.09031831
 H     74  45  44     0.999249718539   120.35864450   196.34941613
 H     74  45  44     0.980306074652    96.53524154   312.29796723
 O     25  23   2     2.201544912101   147.59562580   270.96175459
 H     77  25  23     0.989797959182   122.81163556   303.64362317
 H     77  25  23     0.967729300993   102.40843945   201.29587338
 O     27  26  24     1.759801125127   164.24624010   209.25484570
 H     80  27  26     0.984733466477   107.76006662    46.73330059
 H     80  27  26     0.956556323485   123.90493694   173.99451158
 O     22  20  16     1.888359076023   166.53791231   274.27013277
 H     83  22  20     0.954829827770   103.07500119   212.70717448
 H     83  22  20     0.985596266227   102.99147504   319.72122763
 O     66  65  33     2.550803794885   132.05966261   263.00972899
 H     86  66  65     0.951787791475    70.25005736   195.86154998
 H     86  66  65     0.912633551871    97.69470937   107.70069153
 O     63  62  13     1.885762445272   154.39256901    49.87655836
 H     89  63  62     0.967677632272   116.26075212   102.11818527
 H     89  63  62     0.988888264669   110.44196287   350.08382639
 O     70  68  34     1.955581754875   151.34412807   215.83064739
 H     92  70  68     0.952575456329   103.10584421   225.20721814
 H     92  70  68     0.986863719062   111.69132305   108.42198833
 O     17   5   4     3.174555086937   161.68202387   217.97385391
 H     95  17   5     0.983564944475    14.67673679    87.54632643
 H     95  17   5     0.978161540851    87.56368188   287.05112112
 O     59  15   1     2.939744886891    96.50656837   268.89105656
 H     98  59  15     0.953414914924    13.46976695   245.47026179
 H     98  59  15     0.945991543303   104.73207594   331.27907852
 O     21  20  16     1.987108451998   143.24451712   157.98793179
 H    101  21  20     1.024158190906    93.56937011   287.07620607
 H    101  21  20     0.976985158536   106.54985790    40.12220243
 Q     67  65  33     3.953884166235   145.64179029   334.37705969
 Q    104  67  65     1.451550894733   137.94774215   225.34602623
 Q    105 104  67     0.815475321515    29.62199904   191.16974224
 Q    102 101  21     2.991220486691    87.01367752   212.97427346
 Q    107 102 101     1.570509471477    43.23571368    47.83100544
 Q    107 102 101     0.850764362206    63.02339200    63.76514533
 Q     46  44  28     3.271299436004    81.88703790   286.80450886
 Q    110  46  44     1.541071056116    33.33847836   312.39237386
 Q    111 110  46     0.834266144585    24.14334643   221.05440324
 Q     78  77  25     5.045919143229   149.89663146    95.82280545
 Q    113  78  77     1.615766072178    12.98009909    34.94894245
 Q    114 113  78     0.875614070239    22.81467553   288.99461308
 Q     75  74  45     3.603567676623   129.41280396   148.43855490
 Q    116  75  74     1.499533260718   115.37155415   352.88207382
 Q    117 116  75     0.827345151675    25.81738544     1.59236941
 Q     37  35   9     3.579678756537    90.19293386   177.11326557
 Q    119  37  35     1.532905737480    85.37042114   252.41596783
 Q    119  37  35     0.850235261560   109.99675581   242.40527330
 Q     81  80  27     2.772904614299   128.73038626   314.60175585
 Q    122  81  80     1.464137971641   109.73780789   225.39839469
 Q    122  81  80     0.825106053789    83.58070361   214.50828394
 Q     56  23   2     3.996898797818   130.12497066    97.05319212
 Q    125  56  23     1.516113452219    56.52268872    47.58673156
 Q    126 125  56     0.838391316749    25.83021569   116.06303761
 Q     75  74  45     2.257808672142   163.13662729   204.35635766
 Q    128  75  74     1.556084830592    81.03645106   118.94665626
 Q    128  75  74     0.829035584279    56.42353033   124.58615569
 Q     95  17   5     3.564519602976   123.05189617   175.32633213
 Q    131  95  17     1.542271052701    23.40302096    55.96129968
 Q    131  95  17     0.845340168216    48.58696439    63.34233239
 Q     69  68  34     6.107552701369   126.07291906   153.71502208
 Q    134  69  68     1.510033112220   107.37372799   144.03088732
 Q    134  69  68     0.828794305000    87.69482662   162.47623764
 Q     46  44  28     4.535746906519   169.22508906   269.02151590
 Q    137  46  44     1.558139916696    54.18388468    44.66737666
 Q    138 137  46     0.849764673307    23.69839838   272.92924183
 Q     54  53  30     4.110912307505   123.86071547    72.56126748
 Q    140  54  53     1.520065788050    44.91187730    54.45485242
 Q    140  54  53     0.825893455598    28.66009731    24.94512625
 Q    123 122  81     2.862271824967    81.59722267   110.20270751
 Q    143 123 122     1.634197050542   118.96212522    71.26188168
 Q    144 143 123     0.884194548728    23.07920631   219.48646500
 Q    129 128  75     2.344781439708   150.46658418   184.64518968
 Q    146 129 128     1.544830087744    59.30614310   353.94840238
 Q    147 146 129     0.845281018360    24.03469802    38.98241016
 Q     92  70  68     3.090857486200    99.04648916   359.34405408
 Q    149  92  70     1.585622905990    23.19768600   215.83174539
 Q    150 149  92     0.841605608346    24.86144956   177.57323301
 Q    143 123 122     2.932763202170    97.47463473   275.96199902
 Q    152 143 123     1.548095604283   129.57656651   186.83653898
 Q    153 152 143     0.810308583195    22.66022423   192.26775161
 Q     62  13  10     3.912684500442   119.22906191   240.12763837
 Q    155  62  13     1.460342425598   173.27964180   320.93294958
 Q    155  62  13     0.817618492942   156.44385219    80.30047119
 Q    157 155  62     2.053436144612   102.71728852   297.78581167
 Q    158 157 155     1.506320019119   137.51107534   285.21977106
 Q    158 157 155     0.843148859929   160.76498789   320.31443328
 Q    105 104  67     4.860174893972    83.57948704   325.76536182
 Q    161 105 104     1.490335532691   113.33487418    93.51507528
 Q    161 105 104     0.829698740508   115.18199150    64.41619213
 Q    107 102 101     2.236515146383    79.74152530   158.34085596
 Q    164 107 102     1.545186072937   158.38417998   136.62536863
 Q    164 107 102     0.842911620515   144.02346177   179.27767109
 Q     55  53  30     4.062831524934   127.21598793    87.12303791
 Q    167  55  53     1.516113452219    59.88131717    68.59675011
 Q    167  55  53     0.823346828499    57.44578730    99.51926296
 Q    115 114 113     3.452433924060   111.35273073   237.22630717
 Q    170 115 114     1.512811951301    15.43127329     1.97053273
 Q    170 115 114     0.827888881433    40.61457662   352.59622277
 Q     48  47  31     4.606886150102    96.28747352   137.51442638
 Q    173  48  47     1.507912464303    75.51222524   312.41124995
 Q    173  48  47     0.835703296631    97.68129666   325.41513160
 Q    156 155 157     2.591871910415   151.19878214   186.26627454
 Q    176 156 155     1.566684397063    63.19610733   228.38484840
 Q    177 176 156     0.852877482409    23.78509993    27.21399873
 Q     40  38  26     2.882863160124   126.53538116   211.29382856
 Q    179  40  38     1.554284401260    61.94644800    40.57810840
 Q    180 179  40     0.827888881433    24.35088556    91.25385013
 Q    103 101  21     2.541534969266   174.12501102   115.17370538
 Q    182 103 101     1.513604968279    69.70666653    16.07611992
 Q    182 103 101     0.835822947759    45.36835914     7.85706515
 Q     97  95  17     2.335294413987   136.14518302   299.22311544
 Q    185  97  95     1.528986592485    64.26861469   179.55842532
 Q    186 185  97     0.835703296631    24.62184969    56.05017242
 Q    182 103 101     4.750768358908   177.34674317   227.71122194
 Q    188 182 184     1.516410234732    53.35711054   266.58423527
 Q    189 188 182     0.826438140456    23.48593267   340.20067155
 Q    146 129 128     2.831766233290    85.32130986   243.14233855
 Q    191 146 129     1.711432148816    64.82072656   180.58658212
 Q    192 191 146     0.897440805847    20.91600422   316.98915817
 Q    112 111 110     1.954533192351    95.32048330   210.05415876
 Q    194 112 111     1.588552800507   147.65734544    19.79633223
 Q    194 112 111     0.858020978765   169.14078278   345.47828587
 Q    140  54  53     2.433125561906   151.14369024   323.09690755
 Q    197 140  54     1.564704444935    71.12693285   143.97640092
 Q    197 140  54     0.838749068554    61.88511905   169.03043872
 Q     72  71  36     2.738484982614   105.80524480   257.42183045
 Q    200  72  71     1.456639969244    86.89452904   139.37561747
 Q    200  72  71     0.811726554943    67.37907161   120.95063243
 Q    157 155  62     2.540747921381   120.88356551    54.34427478
 Q    203 157 155     1.554123547212   100.89011287   100.39253227
 Q    203 157 155     0.851116913238   117.16240671   119.78314987
 Q     61  59  15     2.476812467669   142.26162072   203.93412760
 Q    206  61  59     1.567194946393    89.88929480   134.24301354
 Q    207 206  61     0.851528038294    23.38411720    27.64132770
 Q    151 150 149     2.166679487142    93.67562993    85.52895967
 Q    209 151 150     1.617559890700   132.32587193   252.20650966
 Q    210 209 151     0.874128137060    22.63975576   189.62574112
 Q    182 103 101     2.538739844884    60.11219389   145.61633246
 Q    212 182 103     1.467003749143    90.83077264   308.44230820
 Q    213 212 182     0.818657437516    26.77585882   178.54581471
 Q     98  59  15     4.411360334409   122.86772252   176.57118869
 Q    215  98  59     1.600593639872    84.69111545   186.66678373
 Q    215  98  59     0.859476584905    99.50196816   168.02663454
 Q    161 105 104     2.626842210716    63.59257670   303.82708505
 Q    218 161 105     1.535643187723   112.48918078   280.21190605
 Q    218 161 105     0.824499848393    94.24717575   265.54709387
 Q     32  11  10     1.947921969690   146.02621307   343.23536585
 Q    221  32  11     1.580031645253   146.24734710   302.21857659
 Q    221  32  11     0.838868285251   164.60263318   339.90941413
 Q     56  23   2     2.565326489942   173.11117708    40.43898820
 Q    224  56  58     1.447065997113   175.79419882   145.16592787
 Q    225 224  56     0.796052762070    26.22123894    24.43824106
 Q    159 158 157     3.373203225422   126.80826805   244.68989923
 Q    227 159 158     1.534763825479    92.77563776   233.17471172
 Q    228 227 159     0.840595027347    24.89904466   250.06540313
 Q     63  62  13     1.994066197497    84.57475171   113.48006915
 Q    230  63  62     1.476583895348   141.15693419   115.87577353
 Q    231 230  63     0.824257241400    27.67966477   180.25362818
 Q    131  95  17     5.298726262037   100.31846478   266.40474278
 Q    233 131  95     1.565183695289    56.94687628    29.11102731
 Q    233 131  95     0.845103543952    70.07700443    50.29899365
 Q     50  29  31     3.145933883603   119.72023201   340.84344712
 Q    236  50  29     1.566205605915   131.65314993   214.01322324
 Q    237 236  50     0.850117638918    24.37269016   328.27837081
 Q    154 153 152     2.186778452427   122.49707525   134.89367995
 Q    239 154 153     1.493552811252   144.11639870   188.05387480
 Q    240 239 154     0.829638475482    25.91587749   197.39994034
 Q    153 152 143     2.282126201594   139.06800409    61.48671968
 Q    242 153 152     1.575372971712    65.60687756   269.92734106
 Q    243 242 153     0.852525659438    23.56984568   279.33090692
 Q    169 167  55     1.928159744420   106.27853749    39.38108048
 Q    245 169 167     1.659969879245   110.16201836   201.16734666
 Q    246 245 169     0.891403387923    21.47266813   167.99657712
 Q     84  83  22     2.244771703314   147.67434249   110.09678411
 Q    248  84  83     1.461984952043    78.53545490   192.22975086
 Q    249 248  84     0.809629544915    26.70576587   321.32138923
 Q    241 240 239     2.307292785929   108.17235728   119.78634656
 Q    251 241 240     1.582213639178   127.22822649   336.09612057
 Q    251 241 240     0.851058164875   147.61326788   320.39636299
 Q    235 233 131     5.048296742467   103.59316520    93.60357445
 Q    254 235 233     1.596026315573    55.81226234    89.76897148
 Q    254 235 233     0.861336171306    72.27677635   107.87656027
 Q     52  50  29     2.218287627879   145.84842089   212.30677602
 Q    257  52  50     1.610807251039    81.28848712   120.63858567
 Q    258 257  52     0.882496458916    24.43565490    69.86548952
 Q     95  17   5     2.055091238850   115.92543496    24.19529309
 Q    260  95  17     1.497097191234   126.43807234   325.08230561
 Q    260  95  17     0.832886546896   153.24446633   320.23778205
 Q     71  36  35     1.985875121955   107.64907137    30.86884978
 Q    263  71  36     1.470000000000   155.55723173   290.77818566
 Q    263  71  36     0.806783738061   174.92869906    45.95359728
 Q    249 248  84     2.787776892077   142.24531819   124.51437217
 Q    266 249 248     1.501665741768    82.41333980     6.55556598
 Q    267 266 249     0.834625664595    26.30951476   284.44341062
 Q    126 125  56     2.664826448383   148.80753154   238.68227786
 Q    269 126 125     1.578036754959   105.10321737   256.54590996
 Q    270 269 126     0.851116913238    22.72819005   130.23584467
 Q    253 251 241     3.284661321963   102.15082352   275.07828381
 Q    272 253 251     1.482261785246    73.05264054   247.44441195
 Q    273 272 253     0.826922003577    27.01234894   223.40494347
 Q    180 179  40     2.305428376680    76.98301755   223.49540236
 Q    275 180 179     1.480911881241   124.46359675   164.02325423
 Q    275 180 179     0.816210757096   106.18789209   144.79962947
 Q    258 257  52     2.469291396332   136.93250189   143.66200004
 Q    278 258 257     1.531665759884    85.81817167    16.87054144
 Q    278 258 257     0.823346828499   109.82748713    18.66709397
 Q    121 119  37     3.140827916330   117.07333364   263.23913430
 Q    281 121 119     1.459383431453    51.12853323   310.88973149
 Q    282 281 121     0.792590688817    28.37749425   191.93157771
 Q    215  98  59     2.590540484146    59.27542664   289.09972786
 Q    284 215  98     1.499099729838    62.42663744   123.53240935
 Q    285 284 215     0.834565755348    26.35078251   121.04182659
 Q    160 158 157     2.140794245134   114.42590424    53.14820363
 Q    287 160 158     1.502664300501   105.90559175   205.72866533
 Q    288 287 160     0.827586853448    25.52585647   183.10931518
 Q    122  81  80     2.367382520844   102.16207709    27.03041457
 Q    290 122  81     1.582971888569    70.43902304   250.03258032
 Q    290 122  81     0.845281018360    47.59026232   238.20550926
 Q    151 150 149     2.604342527395    83.36638436   269.76183291
 Q    293 151 150     1.507846145998   104.33685879   202.15370385
 Q    293 151 150     0.843208159353   114.79660922   175.79070320
 Q    196 194 195     4.441148500107   111.72174363   208.22096726
 Q    296 196 194     1.530588122259    71.59685676   251.20105851
 Q    296 196 194     0.851645466142    88.99257547   271.47279375
 Q    178 177 176     2.233405471472   114.21219893   128.63240014
 Q    299 178 177     1.617992583419   163.47082229   336.73658819
 Q    299 178 177     0.872983390449   174.10062149   159.95252291
 Q    208 207 206     3.129696470906    92.36557944   107.63706376
 Q    302 208 207     1.590000000000    45.26345994    95.79546158
 Q    303 302 208     0.863133825082    23.76634349   161.27543185
 Q    109 107 102     2.110876595161   117.71475423   185.62955468
 Q    305 109 107     1.574134682929   118.71005399   152.65229990
 Q    305 109 107     0.860348766489   144.78310577   151.75936474
 Q    205 203 157     2.103259375351    84.06817390   210.38223662
 Q    308 205 203     1.522497947453   131.20331237    71.46975262
 Q    309 308 205     0.836839291621    27.06125395   193.42511805
 Q    215  98  59     2.215784285530    97.81024416    29.05422692
 Q    311 215  98     1.504759116935    76.27118308   345.31279574
 Q    312 311 215     0.818474190186    28.32958420   293.08170335
 Q     53  30  29     2.012808982492   120.68201943    46.00315385
 Q    314  53  30     1.393915348936   131.54627799    89.26618551
 Q    314  53  30     0.785238817176   149.59758703    51.85415491
 Q     88  86  66     2.583969814065   130.94433265   297.24449855
 Q    317  88  86     1.482261785246    61.99715848   131.00374604
 Q    317  88  86     0.818413098624    40.94734575   150.71966066
 Q    181 180 179     3.385276945835   141.04696383   198.73215477
 Q    320 181 180     1.596276918332    41.28571256    18.47236965
 Q    320 181 180     0.853287759200    49.41139977   347.19203775
 Q    295 293 151     1.897445651396    90.98127397   216.05660255
 Q    323 295 293     1.629355700883   131.96775129   318.58283791
 Q    323 295 293     0.868216562846   154.58792866   321.03309234
 Q     90  89  63     2.575752317285   130.68927017    82.76726851
 Q    326  90  89     1.530294089383    86.99403889   175.61814926
 Q    327 326  90     0.838868285251    25.53754871     0.70785676
 Q    168 167  55     2.935268301195   118.34260079   120.15313535
 Q    329 168 167     1.480844353739    42.00018515    11.59587329
 Q    330 329 168     0.823771813065    28.13856806   158.38177230
 Q    105 104  67     2.128356173200   127.88159174     0.57312942
 Q    332 105 104     1.553222456701    94.45356654   218.42963223
 Q    333 332 105     0.844570896965    24.21332396   341.34568863
 Q    296 196 194     2.431213688675    53.87752007    65.82428466
 Q    335 296 196     1.618734073281    75.45138685   105.02140988
 Q    335 296 196     0.863017960416    56.09507258   119.49794388
 Q    306 305 109     2.400604090641   155.58316055   314.34867091
 Q    338 306 305     1.556727336434    73.17816497   155.90515187
 Q    339 338 306     0.829095893127    23.62522474   330.77598703
 Q    323 295 293     5.340814544618    92.79355289   131.87136040
 Q    341 323 295     1.472039401647    50.12950036    28.27767711
 Q    342 341 323     0.824984848346    27.29442752   325.07766119
 Q    248  84  83     2.113220291404    88.83919631   329.24813097
 Q    344 248  84     1.546673850558    91.92865177   204.40491025
 Q    344 248  84     0.837735041645    67.40789424   194.35511082
 Q    267 266 249     2.751036168428   152.41712261   115.91814630
 Q    347 267 266     1.519374871452    69.31280189   137.10032880
 Q    347 267 266     0.840297566342    86.37646063   156.70834656
 Q    113  78  77     2.688289418943    82.47347290   171.57906785
 Q    350 113  78     1.492447654023   136.63923558    85.52301620
 Q    351 350 113     0.823346828499    27.02778270   264.36685684
 Q    338 306 305     2.440286868382   102.62787646   310.97645138
 Q    353 338 306     1.610372627686    86.65054116   143.96619714
 Q    353 338 306     0.868389313615    67.04422112   158.71411446
 Q    309 308 205     2.239419567656   149.04826016    94.45378831
 Q    356 309 308     1.585685971433    75.71494363   201.99803126
 Q    357 356 309     0.857263086806    22.50833508    52.13885823
 Q    272 253 251     2.841460891865    87.05940530    73.34202502
 Q    359 272 253     1.599030956548    64.20292770   275.06887916
 Q    359 272 253     0.851234397801    41.74024169   268.30550219
 Q     86  66  65     1.918958050610    82.46116475   351.90789500
 Q    362  86  66     1.479729705048   152.46933667   270.63167851
 Q    362  86  66     0.806039701255   176.97420732   204.15128320
 Q    113  78  77     2.021212507383   114.50861575   116.98817423
 Q    365 113  78     1.517695621658   105.70795542    11.86637233
 Q    365 113  78     0.833186653758   111.06529966    37.39469492
 Q    145 144 143     2.198203812207   105.75359983   209.52914660
 Q    368 145 144     1.574229970494   154.84536457   262.16449720
 Q    368 145 144     0.839583229942   178.56966293   241.48908634
 Q    192 191 146     2.774779270501   102.45874575    61.76390324
 Q    371 192 191     1.429160592796   134.83460359   272.82734296
 Q    372 371 192     0.809073544247    28.77632727   298.68895703
 Q    213 212 182     2.223375811688   140.60205907   280.87812258
 Q    374 213 212     1.557530096017    83.56027553   247.75558774
 Q    374 213 212     0.841189633793    81.95955740   222.93634892
 Q    210 209 151     2.383547775900   129.94981836   279.18077162
 Q    377 210 209     1.551322016862    71.21024297   123.75776948
 Q    377 210 209     0.844570896965    57.57166512   145.40767187
 Q    236  50  29     2.671497707280    95.68754144    44.34214589
 Q    380 236  50     1.511621645783    60.18245221   279.52889301
 Q    380 236  50     0.823528991597    40.30857131   259.50789450
 Q    196 194 195     1.882790482236   100.23691255   111.58502695
 Q    383 196 194     1.555152725619   150.78238881   233.22491379
 Q    383 196 194     0.845576726264   174.45722577   229.52538789
 Q    262 260  95     2.075524030215   109.84692467   237.35848420
 Q    386 262 260     1.516377261766   145.31550003    76.30117303
 Q    387 386 262     0.825166649835    25.65616495   164.36829538
 Q     50  29  31     2.226948584948    94.82672350   219.00027710
 Q    389  50  29     1.479121360809   150.06530546   173.70172371
 Q    390 389  50     0.811972905952    26.48095782   255.49252870
 Q    162 161 105     1.919270694821   157.81481168   134.23297157
 Q    392 162 161     1.521479543076    84.93512228   282.72991268
 Q    392 162 161     0.804611707596    73.12799480   261.22982360
 Q    276 275 180     2.812329994862   124.36029659   303.53932111
 Q    395 276 275     1.535610627731   128.83271509   211.43885122
 Q    395 276 275     0.824681756801   127.84686914   241.88279350
 Q    317  88  86     3.371854089370   134.37142651   301.46690465
 Q    398 317  88     1.529869275461   116.67749589   308.01791707
 Q    398 317  88     0.831264097625   141.59620344   308.59678537
 Q    327 326  90     2.558437022872   114.48085004   220.44447827
 Q    401 327 326     1.560096150883    74.67655822   203.99473675
 Q    401 327 326     0.841427358719    49.93582917   207.86993939
 Q    250 249 248     2.031280384388    92.72195422   238.49296826
 Q    404 250 249     1.539642815721   159.63687288   328.74796262
 Q    404 250 249     0.851704173995   154.94068402    37.56077186
 Q    143 123 122     2.396288797286    56.86130544   225.70502837
 Q    407 143 123     1.494155279748    78.32230959    50.83557765
 Q    408 407 143     0.816884324736    25.41834931    41.42593009
 Q     86  66  65     2.617670720316   159.80566152   297.09188367
 Q    410  86  66     1.484621163799   113.56209748    29.86531827
 Q    411 410  86     0.813265024454    27.29047715   152.96965568
 Q    228 227 159     1.938478785027   151.52119468    87.59785889
 Q    413 228 227     1.533688364695    96.48146331   303.48908884
 Q    413 228 227     0.845103543952    73.47002412   293.66920229
 Q    398 317  88     2.221891086440    57.26748089   157.37157289
 Q    416 398 317     1.622775400356    66.84509590    54.01756730
 Q    417 416 398     0.869252552484    23.64285771   302.98470579
 Q    172 170 115     1.991783120724   104.24639176   135.44370835
 Q    419 172 170     1.495693818935   135.21417984   277.50832620
 Q    419 172 170     0.813265024454   146.72058926   314.84458434
 Q    371 192 191     2.414021540915    86.91405084    99.68351115
 Q    422 371 192     1.606673582281   131.05964416   272.75698759
 Q    422 371 192     0.857146428564   112.02913010   260.12872375
 Q     47  31  29     1.691478643081   112.39352931   293.15903450
 Q    425  47  31     1.500299970006   128.21578403    32.62349541
 Q    426 425  47     0.825227241431    26.94335539   178.60892885
 Q    324 323 295     2.475823095457   106.29987400   352.49918888
 Q    428 324 323     1.514298517466   105.89348249   101.16325665
 Q    428 324 323     0.826619622317    87.82137959   118.21686921
 Q    297 296 196     1.879068918374   160.48729970   280.84440586
 Q    431 297 296     1.531731046888    92.51899816    82.57326288
 Q    431 297 296     0.808084154033    71.28938153    69.28278829
 Q    417 416 398     2.723545483373   161.75050881    30.43062271
 Q    434 417 416     1.475330471454   103.87257023   271.47628611
 Q    435 434 417     0.809567785920    25.34689547   138.37130079
 Q    380 236  50     2.798142240845   141.98055688   105.95822632
 Q    437 380 236     1.567705329454    79.12258334   328.60984380
 Q    437 380 236     0.849293824303    57.92957912   318.98567300
 Q    439 437 380     2.328432949432   130.99338591   285.67015835
 Q    440 439 437     1.500033332963   143.27849979   297.12590795
 Q    440 439 437     0.836301381082   147.19937256   250.41024667
 Q    343 342 341     2.041445566259   119.87904836   138.86134578
 Q    443 343 342     1.496829983665   140.51913900    14.76328391
 Q    443 343 342     0.818596359630   165.50126032   349.22263166
 Q    126 125  56     2.078581246909   109.59748466   284.38205644
 Q    446 126 125     1.575848977536    81.54517142   121.54470809
 Q    447 446 126     0.844393273303    24.21051408    67.16762405
 Q    203 157 155     3.062645914891    81.74758270   215.35370850
 Q    449 203 157     1.565535052306    95.93655503    28.17040589
 Q    449 203 157     0.847171765346    93.54655562    52.08403294
 Q    326  90  89     2.005093514029   149.13062835   315.91036914
 Q    452 326  90     1.435931753253    79.96289606   111.60342406
 Q    453 452 326     0.801373820386    27.25088399   302.28447087
 Q    124 122  81     2.545387986143   148.60836740   301.16176949
 Q    455 124 122     1.563777477776   117.11357936   144.63112352
 Q    456 455 124     0.844097150807    25.00084791   151.30082937
 Q    437 380 236     2.385665525592   144.67519427   183.11465824
 Q    458 437 380     1.588867521224    89.24570977   303.00240413
 Q    458 437 380     0.858020978765    67.92454857   311.71430636
 Q    284 215  98     2.328840913416   106.49056800   308.67751218
 Q    461 284 215     1.560288434874    84.30942146    95.69294221
 Q    461 284 215     0.850235261560    70.58772383   116.73854700
 Q    204 203 157     2.312444593931   128.08341542   290.80162646
 Q    464 204 203     1.464069670473    60.34314454    62.32452029
 Q    465 464 204     0.800874522007    25.82875609    56.72352599
 Q    226 225 224     2.517637781731    95.42844946   226.16819130
 Q    467 226 225     1.485597522884   152.86737329   112.06927992
 Q    467 226 225     0.820792300159   161.94462627    43.03060266
 Q    342 341 323     2.126170265995   127.13847290   276.43663768
 Q    470 342 341     1.540843924608   111.02720325   126.13075318
 Q    471 470 342     0.828613299435    23.15652575   110.15462789
 Q    323 295 293     2.139298950591    77.44754831   260.56771029
 Q    473 323 295     1.558524943657   139.56333005   143.12985730
 Q    473 323 295     0.844037913840   133.73110770   109.05640334
 Q    456 455 124     2.043208261534   150.52573632     9.37448631
 Q    476 456 455     1.543243337909    70.32543270   269.71593156
 Q    477 476 456     0.837735041645    24.69424452    93.71437534
 Q     46  44  28     2.072414051294   122.16379624   189.18262424
 Q    479  46  44     1.535219853962    89.16618089   158.41723703
 Q    479  46  44     0.840000000000    75.52272409   179.19464169
 Q    369 368 145     2.220315292926   128.19552065   315.70302515
 Q    482 369 368     1.570031846811    75.10095419    81.17919286
 Q    483 482 369     0.847702778101    23.23231834    29.51084544
 Q    424 422 371     2.032609160660   125.87144295   324.91526866
 Q    485 424 422     1.602310831268   137.76582022   232.15691181
 Q    486 485 424     0.869655104050    23.30169095   171.09377597
 Q    110  46  44     2.365036997596    86.80872786   147.60144148
 Q    488 110  46     1.536066404815   160.23344071   304.28324112
 Q    488 110  46     0.827768083463   142.74348145   346.03916939
 Q    234 233 131     2.308549328041   124.59822882   252.54270475
 Q    491 234 233     1.522957648787    87.23176912   111.59978638
 Q    492 491 234     0.836779540859    26.25574348    23.93414284
 Q    375 374 213     2.538995864510   157.98814955   163.58019552
 Q    494 375 374     1.552030927527    66.55564871   301.79463254
 Q    494 375 374     0.840178552452    42.81975345   296.05263007
 Q    133 131  95     2.225443775969   118.53957515   170.30202051
 Q    497 133 131     1.556598856482   144.84907732   295.51043479
 Q    498 497 133     0.833846508657    22.59932320   168.60714501
 Q    116  75  74     2.350021276499    97.02150176   179.16573341
 Q    500 116  75     1.553125880281    66.87410699   264.55653143
 Q    500 116  75     0.834326075345    47.69861266   279.19694786
 Q    102 101  21     2.404703723954   174.60815535   118.17945574
 Q    503 102 101     1.564544662194    75.46690565   184.44202359
 Q    504 503 102     0.849823511089    23.17485494    24.70589941
 Q    302 208 207     2.311536285677    80.33150076   259.21312673
 Q    506 302 208     1.522629304854    70.10699857    98.40489110
 Q    506 302 208     0.834505841801    48.76073837   116.30142108
 Q    173  48  47     4.024189359362   162.04085143   141.15613276
 Q    509 173  48     1.553351215920    33.00357559   327.50772320
 Q    510 509 173     0.848881617188    23.81895978     7.43353202
 Q    426 425  47     2.311363234111   127.69549642     0.50907957
 Q    512 426 425     1.480844353739    89.85938724   275.25683447
 Q    512 426 425     0.827163828996    68.41961237   259.18104206
 Q     56  23   2     2.128520613008   108.16984368   345.42131733
 Q    515  56  23     1.626099627944   169.55202395    84.89182491
 Q    516 515  56     0.886227961644    24.04938960   191.82161907
 Q    121 119  37     2.314843407231   137.52237455   182.62344174
 Q    518 121 119     1.578638654031   126.40912872   119.17714158
 Q    518 121 119     0.853404944912   136.82641659   146.08429304
 Q    235 233 131     2.053606583550   122.39089512   171.92535566
 Q    521 235 233     1.473838525755   142.75791556   225.97822759
 Q    521 235 233     0.813265024454   168.39752752   256.09728139
 Q    125  56  23     2.063395260245    82.87874362   234.66095475
 Q    524 125  56     1.484082207966    94.02979199    97.58961084
 Q    524 125  56     0.810740402348    72.39381636   113.20662192
 Q    195 194 112     2.140233632107    95.31949127   297.70458413
 Q    527 195 194     1.414531724635   106.39667510   347.47503392
 Q    527 195 194     0.808331615118   130.91692721     6.48197422
 Q    329 168 167     2.253818981196   118.81707985   252.60464796
 Q    530 329 168     1.580189862010    82.67300663   240.98699219
 Q    531 530 329     0.870689382042    24.87631287    36.73648291
 Q    267 266 249     2.719522016826    91.77226796   120.02577436
 Q    533 267 266     1.574357011608    64.74487230   277.61762588
 Q    534 533 267     0.851704173995    24.89421638   302.77804692
 Q    352 351 350     1.740861855519    98.95051837   250.45493768
 Q    536 352 351     1.552578500431   150.28038002   138.48934164
 Q    536 352 351     0.856095789033   160.48151606    78.52971005
 Q    520 518 121     2.305493439592   106.07811803    65.17175384
 Q    539 520 518     1.433352713047   111.82956947     6.50786733
 Q    539 520 518     0.789556837726   137.95016276    21.17544029
 Q    340 339 338     2.182521477558    83.64477120   260.85667300
 Q    542 340 339     1.476279106402   142.54404104    17.55145835
 Q    543 542 340     0.821522975942    28.19423730   225.64844345
 Q    416 398 317     2.303757799770   131.06575619   202.61487957
 Q    545 416 398     1.491945039202    79.55184178   357.47348931
 Q    545 416 398     0.814923309275    54.91517206   354.15156055
 Q    216 215  98     1.808784122000   168.29261153    43.90756507
 Q    548 216 217     1.519144496090   102.30713148   192.29705276
 Q    549 548 216     0.829095893127    24.61069044   322.85546069
 Q    133 131  95     2.222273610517    89.93595091   108.61429793
 Q    551 133 131     1.497831766254   166.15606362    77.45130636
 Q    551 133 131     0.828613299435   159.88612546   335.48517029
 Q    532 531 530     2.088635918488   118.91890679   106.19392882
 Q    554 532 531     1.579271984175   163.89040165   277.52343133
 Q    554 532 531     0.854283325367   165.08850034   182.09140295
 Q    319 317  88     1.922784439296   112.35021008   112.37797424
 Q    557 319 317     1.511820095117   135.86816522    93.99416506
 Q    558 557 319     0.820975030071    24.21046822   172.34571220
 Q    149  92  70     2.107961100210   118.90822111    25.72882266
 Q    560 149  92     1.513803157613    74.33163630    34.96875833
 Q    560 149  92     0.827163828996    53.37523636    50.63304651
 Q    459 458 437     2.142405190434   134.91698241   124.36356460
 Q    563 459 458     1.457257698556    92.14034718    73.40838319
 Q    564 563 459     0.800812087821    27.76806287   259.86204016
 Q     38  26  24     1.875953091098   101.64998681    83.76581483
 Q    566  38  26     1.701087887206   148.03871108   318.73319464
 Q    567 566  38     0.884646822184    20.76605316   173.25079288
 Q    190 189 188     1.997623588167    96.14074522   220.51555902
 Q    569 190 189     1.478715658942   136.61859338    63.58195437
 Q    569 190 189     0.812773031049   162.62143008    56.85245104
 Q     35   9   7     1.758806413452   110.35640716     7.97438872
 Q    572  35   9     1.575372971712   156.77805691     9.18118392
 Q    573 572  35     0.852173691216    23.38685300   165.51690539
 Q    394 392 162     2.030788024389   120.49936663   271.52750682
 Q    575 394 392     1.617003401357   144.78689019    99.55543216
 Q    575 394 392     0.877838253894   157.94910823   140.55615651
 Q    496 494 375     2.141868343293    90.56674194   287.63816308
 Q    578 496 494     1.548709139897   118.87019236   145.32821587
 Q    579 578 496     0.833906469576    23.88240673   171.77806027
 Q    493 492 491     1.925149344856    96.82722383   100.63978274
 Q    581 493 492     1.572704676664   162.47732178    97.67138469
 Q    582 581 493     0.850999412456    24.64059209   239.64764908
 Q    202 200  72     1.954507610627   138.91386186   278.88880041
 Q    584 202 200     1.490670989857   132.08392493   265.14501450
 Q    585 584 202     0.827647267862    26.16761653   199.98723078
 Q     98  59  15     2.153392672041   102.01601395   224.80819161
 Q    587  98  59     1.537725593206   118.15740174    12.40499393
 Q    588 587  98     0.845281018360    24.68820864   236.09107598
 Q    301 299 300     2.090430577656    82.62344447   228.08486802
 Q    590 301 299     1.496696361992   121.43854942   104.99237757
 Q    590 301 299     0.835463942968   145.71376295    89.63003809
 Q    163 161 105     1.927303816216   101.60219489   221.12158923
 Q    593 163 161     1.632513399639   161.70439706   171.51991525
 Q    594 593 163     0.874128137060    22.12989965   166.00396935
 Q    452 326  90     2.331222855070   141.53622852   256.62544496
 Q    596 452 326     1.615982673174    67.57325452    58.21578036
 Q    596 452 326     0.864754300365    56.85948332    36.81618390
 Q    514 512 426     2.273257574495   104.63526119   266.42121899
 Q    599 514 512     1.548579994705   164.31298690   328.65369136
 Q    600 599 514     0.827345151675    24.99690324   164.43514852
 Q    489 488 110     2.668239119719    78.83972062   276.11249027
 Q    602 489 488     1.529901957643    92.13111163   154.70650181
 Q    602 489 488     0.832946576918    85.34936225   129.30456207
 Q    433 431 297     2.226971037082   115.19212181   273.53454579
 Q    605 433 431     1.594176903609   139.19819475   347.85806030
 Q    606 605 433     0.852408352845    24.16610041   131.67195220

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.159668450306     0.00000000     0.00000000
 H      1   2   0     2.042128679819   104.72901815     0.00000000
 C      1   2   3     2.910116890847   106.12171071   238.30812578
 H      4   1   2     2.017144343591    98.05022703   303.27996965
 H      4   1   2     2.045273912814   105.10037023    56.39394577
 C      4   1   2     2.979361664106   118.85485533   182.80229479
 H      7   4   1     2.051549912978   114.85743036   163.40005643
 H      7   4   1     2.096233601424   113.03737620    49.13122833
 C      7   4   1     2.820064085433   116.16272384   281.81194965
 H     10   7   4     2.076808161431   111.77131047   311.33487077
 H     10   7   4     2.042740632176   109.30116881   182.30172542
 O     10   7   4     2.659953159276   108.62609424    69.36055442
 H     13  10   7     1.812364604420   111.75736721    81.81460388
 O      1   2   3     2.688662604080   105.19179827   119.81215902
 H     15   1   2     1.860012805750   111.09375899   188.49615707
 O      5   4   1     5.041709995845   137.94095343   320.00546443
 H     17   5   4     1.781261106407    46.02355928     9.57110940
 H     17   5   4     1.790758567027    70.87321433   154.29968682
 O     16  15   1     6.025945231653   128.61537384    88.68973555
 H     20  16  15     1.827571329580   155.66903746   120.01581356
 H     20  16  15     1.834494896482    53.01331957   128.14779274
 O      2   1   3     5.857328012093   103.24496204    40.28041567
 H     23   2   1     1.890292966749    54.88419790    98.86439896
 H     23   2   1     1.863561262084    49.56490674   293.39273534
 O     24  23   2     3.872463385462   143.90260141   134.14991915
 H     26  24  23     1.883479714024   101.97567111   121.25632500
 H     26  24  23     1.828645710916   118.46719079   240.24721595
 O     12  10   7     6.188701620140   171.27188207    73.76546023
 H     29  12  10     1.845073476099    81.56749975   134.11498612
 H     29  12  10     1.805158354790    64.15647436   244.49976494
 O     11  10   7     5.781017869741   130.13410038   298.96976985
 H     32  11  10     1.792950804700    65.28624053   338.65350028
 H     32  11  10     1.875023561419    62.25677745   201.54482422
 O      9   7   4     5.420385506515   120.30410514   120.28478390
 H     35   9   7     1.818658921972    81.40185692   258.56772297
 H     35   9   7     1.818560740800   148.50937182   165.97607965
 O     26  24  23     5.443461012306    84.31047217    36.33626336
 H     38  26  24     1.765756701909    26.65191176   320.78161044
 H     38  26  24     1.782563747392   110.13157481   249.66279847
 O     14  13  10     3.135863726050   176.48494933    35.71403176
 H     41  14  13     1.766767612109   117.51325386   141.32356394
 H     41  14  13     1.826007464641    78.43732365    44.65545255
 O     28  26  24     3.510010508706   162.90817456     6.36916006
 H     44  28  26     1.810195877981   115.14426049   239.72483641
 H     44  28  26     1.755208721429   102.92210974   136.66868682
 O     31  29  12     3.474784511633   164.24494457   268.19720816
 H     47  31  29     1.873499306671   103.78241106   178.49026810
 H     47  31  29     1.883384911975   120.34706388    49.58273145
 O     29  12  10     5.470063561397   172.39465592   319.62601211
 H     50  29  31     1.784866090971    10.61777516    39.81648273
 H     50  29  31     1.846331096127   112.47389514    95.43804227
 O     30  29  12     3.223132759877   146.15403388   274.94356737
 H     53  30  29     1.788164275658    92.27262940   142.74835240
 H     53  30  29     1.828059763009   125.39211454   257.34238974
 O     23   2   1     5.065770346082   128.76785656   203.01349704
 H     56  23   2     1.789960724008    12.70462774   295.51218952
 H     56  23   2     1.770099519586   101.70006035   194.62710264
 O     15   1   2     5.264880108731   117.96633075   324.72694998
 H     59  15   1     1.854436696509    10.97746023   201.16982798
 H     59  15   1     1.769998644845   119.76780563   169.20596207
 O     13  10   7     4.947619165894   124.90895608   240.12358062
 H     62  13  10     1.920467596361   105.03890405   128.28926364
 H     62  13  10     1.916838187149     1.94519271   152.06161039
 O     33  32  11     3.479457442264   155.68548712   151.38962579
 H     65  33  32     1.779255181101    97.60062247   146.61313533
 H     65  33  32     1.815022681533    89.33581300    34.58915407
 O     34  32  11     3.476377094528   173.99772582   260.06015773
 H     68  34  32     1.904221431475   106.85208342   183.83642199
 H     68  34  32     1.779656547039   111.97524394    62.99001931
 O     36  35   9     3.460005468315   167.96986816   101.44280835
 H     71  36  35     1.868250196136    97.20409327   153.06740637
 H     71  36  35     1.872450661767   118.25340678   258.19785662
 O     45  44  28     3.902318783457   168.26989243    48.09031831
 H     74  45  44     1.888308307436   120.35864450   196.34941613
 H     74  45  44     1.852510008512    96.53524154   312.29796723
 O     25  23   2     4.160316955400   147.59562580   270.96175459
 H     77  25  23     1.870447070767   122.81163556   303.64362317
 H     77  25  23     1.828743350647   102.40843945   201.29587338
 O     27  26  24     3.325542176657   164.24624010   209.25484570
 H     80  27  26     1.860876566549   107.76006662    46.73330059
 H     80  27  26     1.807629483058   123.90493694   173.99451158
 O     22  20  16     3.568481496189   166.53791231   274.27013277
 H     83  22  20     1.804366878985   103.07500119   212.70717448
 H     83  22  20     1.862507021784   102.99147504   319.72122763
 O     66  65  33     4.820320593700   132.05966261   263.00972899
 H     86  66  65     1.798618263497    70.25005736   195.86154998
 H     86  66  65     1.724627473663    97.69470937   107.70069153
 O     63  62  13     3.563574575199   154.39256901    49.87655836
 H     89  63  62     1.828645710916   116.26075212   102.11818527
 H     89  63  62     1.868727997273   110.44196287   350.08382639
 O     70  68  34     3.695513949207   151.34412807   215.83064739
 H     92  70  68     1.800106734356   103.10584421   225.20721814
 H     92  70  68     1.864902160529   111.69132305   108.42198833
 O     17   5   4     5.999039711358   161.68202387   217.97385391
 H     95  17   5     1.858668379983    14.67673679    87.54632643
 H     95  17   5     1.848457426943    87.56368188   287.05112112
 O     59  15   1     5.555312739819    96.50656837   268.89105656
 H     98  59  15     1.801693081203    13.46976695   245.47026179
 H     98  59  15     1.787664941847   104.73207594   331.27907852
 O     21  20  16     3.755090772676   143.24451712   157.98793179
 H    101  21  20     1.935378498625    93.56937011   287.07620607
 H    101  21  20     1.846234386539   106.54985790    40.12220243
 Q     67  65  33     7.471758239431   145.64179029   334.37705969
 Q    104  67  65     2.743033660494   137.94774215   225.34602623
 Q    105 104  67     1.541025026635    29.62199904   191.16974224
 Q    102 101  21     5.652587526021    87.01367752   212.97427346
 Q    107 102 101     2.967832791822    43.23571368    47.83100544
 Q    107 102 101     1.607711649070    63.02339200    63.76514533
 Q     46  44  28     6.181860036099    81.88703790   286.80450886
 Q    110  46  44     2.912202248973    33.33847836   312.39237386
 Q    111 110  46     1.576534536067    24.14334643   221.05440324
 Q     78  77  25     9.535405274612   149.89663146    95.82280545
 Q    113  78  77     3.053355372897    12.98009909    34.94894245
 Q    114 113  78     1.654670791759    22.81467553   288.99461308
 Q     75  74  45     6.809756013868   129.41280396   148.43855490
 Q    116  75  74     2.833707191463   115.37155415   352.88207382
 Q    117 116  75     1.563455754893    25.81738544     1.59236941
 Q     37  35   9     6.764612497270    90.19293386   177.11326557
 Q    119  37  35     2.896772032954    85.37042114   252.41596783
 Q    119  37  35     1.606711793751   109.99675581   242.40527330
 Q     81  80  27     5.240030316511   128.73038626   314.60175585
 Q    122  81  80     2.766819788676   109.73780789   225.39839469
 Q    122  81  80     1.559224473103    83.58070361   214.50828394
 Q     56  23   2     7.553044112875   130.12497066    97.05319212
 Q    125  56  23     2.865039212648    56.52268872    47.58673156
 Q    126 125  56     1.584329981713    25.83021569   116.06303761
 Q     75  74  45     4.266640053141   163.13662729   204.35635766
 Q    128  75  74     2.940574170969    81.03645106   118.94665626
 Q    128  75  74     1.566650209562    56.42353033   124.58615569
 Q     95  17   5     6.735965848618   123.05189617   175.32633213
 Q    131  95  17     2.914469913880    23.40302096    55.96129968
 Q    131  95  17     1.597461407932    48.58696439    63.34233239
 Q     69  68  34    11.541601954078   126.07291906   153.71502208
 Q    134  69  68     2.853549035248   107.37372799   144.03088732
 Q    134  69  68     1.566194257803    87.69482662   162.47623764
 Q     46  44  28     8.571319466102   169.22508906   269.02151590
 Q    137  46  44     2.944457720885    54.18388468    44.66737666
 Q    138 137  46     1.605822510831    23.69839838   272.92924183
 Q     54  53  30     7.768498421752   123.86071547    72.56126748
 Q    140  54  53     2.872508044958    44.91187730    54.45485242
 Q    140  54  53     1.560712446879    28.66009731    24.94512625
 Q    123 122  81     5.408909870027    81.59722267   110.20270751
 Q    143 123 122     3.088184874386   118.96212522    71.26188168
 Q    144 143 123     1.670885546202    23.07920631   219.48646500
 Q    129 128  75     4.430994764950   150.46658418   184.64518968
 Q    146 129 128     2.919305789278    59.30614310   353.94840238
 Q    147 146 129     1.597349630903    24.03469802    38.98241016
 Q     92  70  68     5.840874167899    99.04648916   359.34405408
 Q    149  92  70     2.996393043993    23.19768600   215.83174539
 Q    150 149  92     1.590404112547    24.86144956   177.57323301
 Q    143 123 122     5.542119267742    97.47463473   275.96199902
 Q    152 143 123     2.925476721222   129.57656651   186.83653898
 Q    153 152 143     1.531261306205    22.66022423   192.26775161
 Q     62  13  10     7.393902154274   119.22906191   240.12763837
 Q    155  62  13     2.759647246126   173.27964180   320.93294958
 Q    155  62  13     1.545075033689   156.44385219    80.30047119
 Q    157 155  62     3.880431946812   102.71728852   297.78581167
 Q    158 157 155     2.846532306179   137.51107534   285.21977106
 Q    158 157 155     1.593320435394   160.76498789   320.31443328
 Q    105 104  67     9.184399512568    83.57948704   325.76536182
 Q    161 105 104     2.816326004437   113.33487418    93.51507528
 Q    161 105 104     1.567903393219   115.18199150    64.41619213
 Q    107 102 101     4.226401121030    79.74152530   158.34085596
 Q    164 107 102     2.919978503801   158.38417998   136.62536863
 Q    164 107 102     1.592872117874   144.02346177   179.27767109
 Q     55  53  30     7.677638910387   127.21598793    87.12303791
 Q    167  55  53     2.865039212648    59.88131717    68.59675011
 Q    167  55  53     1.555900019096    57.44578730    99.51926296
 Q    115 114 113     6.524154611932   111.35273073   237.22630717
 Q    170 115 114     2.858800280082    15.43127329     1.97053273
 Q    170 115 114     1.564483255226    40.61457662   352.59622277
 Q     48  47  31     8.705753153847    96.28747352   137.51442638
 Q    173  48  47     2.849541591459    75.51222524   312.41124995
 Q    173  48  47     1.579250359848    97.68129666   325.41513160
 Q    156 155 157     4.897928084888   151.19878214   186.26627454
 Q    176 156 155     2.960604448736    63.19610733   228.38484840
 Q    177 176 156     1.611704867541    23.78509993    27.21399873
 Q     40  38  26     5.447821854205   126.53538116   211.29382856
 Q    179  40  38     2.937171852607    61.94644800    40.57810840
 Q    180 179  40     1.564483255226    24.35088556    91.25385013
 Q    103 101  21     4.802805051696   174.12501102   115.17370538
 Q    182 103 101     2.860298864991    69.70666653    16.07611992
 Q    182 103 101     1.579476467711    45.36835914     7.85706515
 Q     97  95  17     4.413066884512   136.14518302   299.22311544
 Q    185  97  95     2.889365922235    64.26861469   179.55842532
 Q    186 185  97     1.579250359848    24.62184969    56.05017242
 Q    182 103 101     8.977651124034   177.34674317   227.71122194
 Q    188 182 184     2.865600050319    53.35711054   266.58423527
 Q    189 188 182     1.561741752089    23.48593267   340.20067155
 Q    146 129 128     5.351262656203    85.32130986   243.14233855
 Q    191 146 129     3.234138058050    64.82072656   180.58658212
 Q    192 191 146     1.695917344457    20.91600422   316.98915817
 Q    112 111 110     3.693532453201    95.32048330   210.05415876
 Q    194 112 111     3.001929742233   147.65734544    19.79633223
 Q    194 112 111     1.621424667024   169.14078278   345.47828587
 Q    140  54  53     4.597940961445   151.14369024   323.09690755
 Q    197 140  54     2.956862881457    71.12693285   143.97640092
 Q    197 140  54     1.585006034648    61.88511905   169.03043872
 Q     72  71  36     5.174986638996   105.80524480   257.42183045
 Q    200  72  71     2.752650617595    86.89452904   139.37561747
 Q    200  72  71     1.533940884474    67.37907161   120.95063243
 Q    157 155  62     4.801317746739   120.88356551    54.34427478
 Q    203 157 155     2.936867882510   100.89011287   100.39253227
 Q    203 157 155     1.608377873968   117.16240671   119.78314987
 Q     61  59  15     4.680497248976   142.26162072   203.93412760
 Q    206  61  59     2.961569247148    89.88929480   134.24301354
 Q    207 206  61     1.609154787730    23.38411720    27.64132770
 Q    151 150 149     4.094430850682    93.67562993    85.52895967
 Q    209 151 150     3.056745198638   132.32587193   252.20650966
 Q    210 209 151     1.651862784998    22.63975576   189.62574112
 Q    182 103 101     4.797523032104    60.11219389   145.61633246
 Q    212 182 103     2.772235323316    90.83077264   308.44230820
 Q    213 212 182     1.547038354403    26.77585882   178.54581471
 Q     98  59  15     8.336262910077   122.86772252   176.57118869
 Q    215  98  59     3.024683631055    84.69111545   186.66678373
 Q    215  98  59     1.624175363988    99.50196816   168.02663454
 Q    161 105 104     4.964012375278    63.59257670   303.82708505
 Q    218 161 105     2.901945064218   112.48918078   280.21190605
 Q    218 161 105     1.558078910922    94.24717575   265.54709387
 Q     32  11  10     3.681039052962   146.02621307   343.23536585
 Q    221  32  11     2.985827092457   146.24734710   302.21857659
 Q    221  32  11     1.585231321557   164.60263318   339.90941413
 Q     56  23   2     4.847764510085   173.11117708    40.43898820
 Q    224  56  58     2.734558432253   175.79419882   145.16592787
 Q    225 224  56     1.504321708465    26.22123894    24.43824106
 Q    159 158 157     6.374430290108   126.80826805   244.68989923
 Q    227 159 158     2.900283310405    92.77563776   233.17471172
 Q    228 227 159     1.588494391221    24.89904466   250.06540313
 Q     63  62  13     3.768239006179    84.57475171   113.48006915
 Q    230  63  62     2.790339175966   141.15693419   115.87577353
 Q    231 230  63     1.557620450147    27.67966477   180.25362818
 Q    131  95  17    10.013141493866   100.31846478   266.40474278
 Q    233 131  95     2.957768533376    56.94687628    29.11102731
 Q    233 131  95     1.597014252875    70.07700443    50.29899365
 Q     50  29  31     5.944953475433   119.72023201   340.84344712
 Q    236  50  29     2.959699664592   131.65314993   214.01322324
 Q    237 236  50     1.606489519171    24.37269016   328.27837081
 Q    154 153 152     4.132412390648   122.49707525   134.89367995
 Q    239 154 153     2.822405779815   144.11639870   188.05387480
 Q    240 239 154     1.567789508825    25.91587749   197.39994034
 Q    153 152 143     4.312593524058   139.06800409    61.48671968
 Q    242 153 152     2.977023475317    65.60687756   269.92734106
 Q    243 242 153     1.611040018478    23.56984568   279.33090692
 Q    169 167  55     3.643693859405   106.27853749    39.38108048
 Q    245 169 167     3.136888462331   110.16201836   201.16734666
 Q    246 245 169     1.684508278023    21.47266813   167.99657712
 Q     84  83  22     4.242003752440   147.67434249   110.09678411
 Q    248  84  83     2.762751171275    78.53545490   192.22975086
 Q    249 248  84     1.529978109821    26.70576587   321.32138923
 Q    241 240 239     4.360151476178   108.17235728   119.78634656
 Q    251 241 240     2.989950463401   127.22822649   336.09612057
 Q    251 241 240     1.608266855651   147.61326788   320.39636299
 Q    235 233 131     9.539898286029   103.59316520    93.60357445
 Q    254 235 233     3.016052638963    55.81226234    89.76897148
 Q    254 235 233     1.627689473009    72.27677635   107.87656027
 Q     52  50  29     4.191956102957   145.84842089   212.30677602
 Q    257  52  50     3.043984558998    81.28848712   120.63858567
 Q    258 257  52     1.667676621507    24.43565490    69.86548952
 Q     95  17   5     3.883559621648   115.92543496    24.19529309
 Q    260  95  17     2.829103687295   126.43807234   325.08230561
 Q    260  95  17     1.573927474260   153.24446633   320.23778205
 Q     71  36  35     3.752760116663   107.64907137    30.86884978
 Q    263  71  36     2.777897416864   155.55723173   290.77818566
 Q    263  71  36     1.524600314237   174.92869906    45.95359728
 Q    249 248  84     5.268134848500   142.24531819   124.51437217
 Q    266 249 248     2.837736996633    82.41333980     6.55556598
 Q    267 266 249     1.577213930426    26.30951476   284.44341062
 Q    126 125  56     5.035792181873   148.80753154   238.68227786
 Q    269 126 125     2.982057296133   105.10321737   256.54590996
 Q    270 269 126     1.608377873968    22.72819005   130.23584467
 Q    253 251 241     6.207110341194   102.15082352   275.07828381
 Q    272 253 251     2.801068832892    73.05264054   247.44441195
 Q    273 272 253     1.562656120874    27.01234894   223.40494347
 Q    180 179  40     4.356628253295    76.98301755   223.49540236
 Q    275 180 179     2.798517884015   124.46359675   164.02325423
 Q    275 180 179     1.542414798473   106.18789209   144.79962947
 Q    258 257  52     4.666284483916   136.93250189   143.66200004
 Q    278 258 257     2.894428814885    85.81817167    16.87054144
 Q    278 258 257     1.555900019096   109.82748713    18.66709397
 Q    121 119  37     5.935304595639   117.07333364   263.23913430
 Q    281 121 119     2.757835009829    51.12853323   310.88973149
 Q    282 281 121     1.497779338161    28.37749425   191.93157771
 Q    215  98  59     4.895412053872    59.27542664   289.09972786
 Q    284 215  98     2.832887936829    62.42663744   123.53240935
 Q    285 284 215     1.577100718357    26.35078251   121.04182659
 Q    160 158 157     4.045514832378   114.42590424    53.14820363
 Q    287 160 158     2.839623999167   105.90559175   205.72866533
 Q    288 287 160     1.563912505050    25.52585647   183.10931518
 Q    122  81  80     4.473704618628   102.16207709    27.03041457
 Q    290 122  81     2.991383347092    70.43902304   250.03258032
 Q    290 122  81     1.597349630903    47.59026232   238.20550926
 Q    151 150 149     4.921494135702    83.36638436   269.76183291
 Q    293 151 150     2.849416268024   104.33685879   202.15370385
 Q    293 151 150     1.593432495066   114.79660922   175.79070320
 Q    196 194 195     8.392554385277   111.72174363   208.22096726
 Q    296 196 194     2.892392374902    71.59685676   251.20105851
 Q    296 196 194     1.609376694204    88.99257547   271.47279375
 Q    178 177 176     4.220524687083   114.21219893   128.63240014
 Q    299 178 177     3.057562869378   163.47082229   336.73658819
 Q    299 178 177     1.649699527411   174.10062149   159.95252291
 Q    208 207 206     5.914269212312    92.36557944   107.63706376
 Q    302 208 207     3.004664552935    45.26345994    95.79546158
 Q    303 302 208     1.631086546328    23.76634349   161.27543185
 Q    109 107 102     3.988978667359   117.71475423   185.62955468
 Q    305 109 107     2.974683448643   118.71005399   152.65229990
 Q    305 109 107     1.625823548322   144.78310577   151.75936474
 Q    205 203 157     3.974584208015    84.06817390   210.38223662
 Q    308 205 203     2.877104160144   131.20331237    71.46975262
 Q    309 308 205     1.581397079268    27.06125395   193.42511805
 Q    215  98  59     4.187225471497    97.81024416    29.05422692
 Q    311 215  98     2.843582628529    76.27118308   345.31279574
 Q    312 311 215     1.546692067134    28.32958420   293.08170335
 Q     53  30  29     3.803657736806   120.68201943    46.00315385
 Q    314  53  30     2.634118263359   131.54627799    89.26618551
 Q    314  53  30     1.483886314187   149.59758703    51.85415491
 Q     88  86  66     4.882995286903   130.94433265   297.24449855
 Q    317  88  86     2.801068832892    61.99715848   131.00374604
 Q    317  88  86     1.546576620814    40.94734575   150.71966066
 Q    181 180 179     6.397246315105   141.04696383   198.73215477
 Q    320 181 180     3.016526209548    41.28571256    18.47236965
 Q    320 181 180     1.612480178315    49.41139977   347.19203775
 Q    295 293 151     3.585652635137    90.98127397   216.05660255
 Q    323 295 293     3.079036049412   131.96775129   318.58283791
 Q    323 295 293     1.640691528713   154.58792866   321.03309234
 Q     90  89  63     4.867466468482   130.68927017    82.76726851
 Q    326  90  89     2.891836733292    86.99403889   175.61814926
 Q    327 326  90     1.585231321557    25.53754871     0.70785676
 Q    168 167  55     5.546853218839   118.34260079   120.15313535
 Q    329 168 167     2.798390275530    42.00018515    11.59587329
 Q    330 329 168     1.556703123536    28.13856806   158.38177230
 Q    105 104  67     4.022010282789   127.88159174     0.57312942
 Q    332 105 104     2.935165068221    94.45356654   218.42963223
 Q    333 332 105     1.596007695944    24.21332396   341.34568863
 Q    296 196 194     4.594328044636    53.87752007    65.82428466
 Q    335 296 196     3.058964082147    75.45138685   105.02140988
 Q    335 296 196     1.630867593841    56.09507258   119.49794388
 Q    306 305 109     4.536484287282   155.58316055   314.34867091
 Q    338 306 305     2.941788331048    73.17816497   155.90515187
 Q    339 338 306     1.566764176769    23.62522474   330.77598703
 Q    323 295 293    10.092676821391    92.79355289   131.87136040
 Q    341 323 295     2.781751327453    50.12950036    28.27767711
 Q    342 341 323     1.558995428008    27.29442752   325.07766119
 Q    248  84  83     3.993407611398    88.83919631   329.24813097
 Q    344 248  84     2.922789996052    91.92865177   204.40491025
 Q    344 248  84     1.583089801498    67.40789424   194.35511082
 Q    267 266 249     5.198704942841   152.41712261   115.91814630
 Q    347 267 266     2.871202401806    69.31280189   137.10032880
 Q    347 267 266     1.587932271387    86.37646063   156.70834656
 Q    113  78  77     5.080130770520    82.47347290   171.57906785
 Q    350 113  78     2.820317335318   136.63923558    85.52301620
 Q    351 350 113     1.555900019096    27.02778270   264.36685684
 Q    338 306 305     4.611473869447   102.62787646   310.97645138
 Q    353 338 306     3.043163239889    86.65054116   143.96619714
 Q    353 338 306     1.641017980355    67.04422112   158.71411446
 Q    309 308 205     4.231889681814   149.04826016    94.45378831
 Q    356 309 308     2.996512220410    75.71494363   201.99803126
 Q    357 356 309     1.619992458783    22.50833508    52.13885823
 Q    272 253 251     5.369582905873    87.05940530    73.34202502
 Q    359 272 253     3.021730587539    64.20292770   275.06887916
 Q    359 272 253     1.608599887618    41.74024169   268.30550219
 Q     86  66  65     3.626305178136    82.46116475   351.90789500
 Q    362  86  66     2.796283894768   152.46933667   270.63167851
 Q    362  86  66     1.523194288441   176.97420732   204.15128320
 Q    113  78  77     3.819538097409   114.50861575   116.98817423
 Q    365 113  78     2.868029079585   105.70795542    11.86637233
 Q    365 113  78     1.574494594040   111.06529966    37.39469492
 Q    145 144 143     4.154003191612   105.75359983   209.52914660
 Q    368 145 144     2.974863516044   154.84536457   262.16449720
 Q    368 145 144     1.586582371224   178.56966293   241.48908634
 Q    192 191 146     5.243572903328   102.45874575    61.76390324
 Q    371 192 191     2.700722121776   134.83460359   272.82734296
 Q    372 371 192     1.528927420827    28.77632727   298.68895703
 Q    213 212 182     4.201571376876   140.60205907   280.87812258
 Q    374 213 212     2.943305326813    83.56027553   247.75558774
 Q    374 213 212     1.589618034561    81.95955740   222.93634892
 Q    210 209 151     4.504252523569   129.94981836   279.18077162
 Q    377 210 209     2.931573757391    71.21024297   123.75776948
 Q    377 210 209     1.596007695944    57.57166512   145.40767187
 Q    236  50  29     5.048399034157    95.68754144    44.34214589
 Q    380 236  50     2.856550928637    60.18245221   279.52889301
 Q    380 236  50     1.556244257462    40.30857131   259.50789450
 Q    196 194 195     3.557958378980   100.23691255   111.58502695
 Q    383 196 194     2.938812747841   150.78238881   233.22491379
 Q    383 196 194     1.597908437857   174.45722577   229.52538789
 Q    262 260  95     3.922172001479   109.84692467   237.35848420
 Q    386 262 260     2.865537740443   145.31550003    76.30117303
 Q    387 386 262     1.559338983034    25.65616495   164.36829538
 Q     50  29  31     4.208322939874    94.82672350   219.00027710
 Q    389  50  29     2.795134290761   150.06530546   173.70172371
 Q    390 389  50     1.534406420413    26.48095782   255.49252870
 Q    162 161 105     3.626895990073   157.81481168   134.23297157
 Q    392 162 161     2.875179654778    84.93512228   282.72991268
 Q    392 162 161     1.520495771503    73.12799480   261.22982360
 Q    276 275 180     5.314533488501   124.36029659   303.53932111
 Q    395 276 275     2.901883534750   128.83271509   211.43885122
 Q    395 276 275     1.558422667994   127.84686914   241.88279350
 Q    317  88  86     6.371880792451   134.37142651   301.46690465
 Q    398 317  88     2.891033951322   116.67749589   308.01791707
 Q    398 317  88     1.570861489472   141.59620344   308.59678537
 Q    327 326  90     4.834745304112   114.48085004   220.44447827
 Q    401 327 326     2.948154467754    74.67655822   203.99473675
 Q    401 327 326     1.590067269567    49.93582917   207.86993939
 Q    250 249 248     3.838563627700    92.72195422   238.49296826
 Q    404 250 249     2.909503265771   159.63687288   328.74796262
 Q    404 250 249     1.609487635968   154.94068402    37.56077186
 Q    143 123 122     4.528329564655    56.86130544   225.70502837
 Q    407 143 123     2.823544280277    78.32230959    50.83557765
 Q    408 407 143     1.543687656845    25.41834931    41.42593009
 Q     86  66  65     4.946680770182   159.80566152   297.09188367
 Q    410  86  66     2.805527412204   113.56209748    29.86531827
 Q    411 410  86     1.536848170515    27.29047715   152.96965568
 Q    228 227 159     3.663194020118   151.52119468    87.59785889
 Q    413 228 227     2.898250984055    96.48146331   303.48908884
 Q    413 228 227     1.597014252875    73.47002412   293.66920229
 Q    398 317  88     4.198765652772    57.26748089   157.37157289
 Q    416 398 317     3.066601083537    66.84509590    54.01756730
 Q    417 416 398     1.642649265407    23.64285771   302.98470579
 Q    172 170 115     3.763924616335   104.24639176   135.44370835
 Q    419 172 170     2.826451697986   135.21417984   277.50832620
 Q    419 172 170     1.536848170515   146.72058926   314.84458434
 Q    371 192 191     4.561839593715    86.91405084    99.68351115
 Q    422 371 192     3.036173057117   131.05964416   272.75698759
 Q    422 371 192     1.619772006655   112.02913010   260.12872375
 Q     47  31  29     3.196431396800   112.39352931   293.15903450
 Q    425  47  31     2.835156062042   128.21578403    32.62349541
 Q    426 425  47     1.559453484556    26.94335539   178.60892885
 Q    324 323 295     4.678627606452   106.29987400   352.49918888
 Q    428 324 323     2.861609483014   105.89348249   101.16325665
 Q    428 324 323     1.562084703105    87.82137959   118.21686921
 Q    297 296 196     3.550925642491   160.48729970   280.84440586
 Q    431 297 296     2.894552189442    92.51899816    82.57326288
 Q    431 297 296     1.527057744285    71.28938153    69.28278829
 Q    417 416 398     5.146755076853   161.75050881    30.43062271
 Q    434 417 416     2.787970548077   103.87257023   271.47628611
 Q    435 434 417     1.529861402234    25.34689547   138.37130079
 Q    380 236  50     5.287722518953   141.98055688   105.95822632
 Q    437 380 236     2.962533731358    79.12258334   328.60984380
 Q    437 380 236     1.604932735164    57.92957912   318.98567300
 Q    439 437 380     4.400100595625   130.99338591   285.67015835
 Q    440 439 437     2.834652191053   143.27849979   297.12590795
 Q    440 439 437     1.580380575665   147.19937256   250.41024667
 Q    343 342 341     3.857773037538   119.87904836   138.86134578
 Q    443 343 342     2.828598738170   140.51913900    14.76328391
 Q    443 343 342     1.546922933926   165.50126032   349.22263166
 Q    126 125  56     3.927949303762   109.59748466   284.38205644
 Q    446 126 125     2.977922995962    81.54517142   121.54470809
 Q    447 446 126     1.595672035869    24.21051408    67.16762405
 Q    203 157 155     5.787562024317    81.74758270   215.35370850
 Q    449 203 157     2.958432501913    95.93655503    28.17040589
 Q    449 203 157     1.600922624895    93.54655562    52.08403294
 Q    326  90  89     3.789077614416   149.13062835   315.91036914
 Q    452 326  90     2.713517760649    79.96289606   111.60342406
 Q    453 452 326     1.514377051424    27.25088399   302.28447087
 Q    124 122  81     4.810086198383   148.60836740   301.16176949
 Q    455 124 122     2.955111167391   117.11357936   144.63112352
 Q    456 455 124     1.595112445448    25.00084791   151.30082937
 Q    437 380 236     4.508254490507   144.67519427   183.11465824
 Q    458 437 380     3.002524478195    89.24570977   303.00240413
 Q    458 437 380     1.621424667024    67.92454857   311.71430636
 Q    284 215  98     4.400871535827   106.49056800   308.67751218
 Q    461 284 215     2.948517831836    84.30942146    95.69294221
 Q    461 284 215     1.606711793751    70.58772383   116.73854700
 Q    204 203 157     4.369886982396   128.08341542   290.80162646
 Q    464 204 203     2.766690718175    60.34314454    62.32452029
 Q    465 464 204     1.513433514228    25.82875609    56.72352599
 Q    226 225 224     4.757645911885    95.42844946   226.16819130
 Q    467 226 225     2.807372463483   152.86737329   112.06927992
 Q    467 226 225     1.551072660131   161.94462627    43.03060266
 Q    342 341 323     4.017879516816   127.13847290   276.43663768
 Q    470 342 341     2.911773032625   111.02720325   126.13075318
 Q    471 470 342     1.565852206856    23.15652575   110.15462789
 Q    323 295 293     4.042689135202    77.44754831   260.56771029
 Q    473 323 295     2.945185316396   139.56333005   143.12985730
 Q    473 323 295     1.595000503805   133.73110770   109.05640334
 Q    456 455 124     3.861104048864   150.52573632     9.37448631
 Q    476 456 455     2.916307266646    70.32543270   269.71593156
 Q    477 476 456     1.583089801498    24.69424452    93.71437534
 Q     46  44  28     3.916294993036   122.16379624   189.18262424
 Q    479  46  44     2.901145079347    89.16618089   158.41723703
 Q    479  46  44     1.587369952494    75.52272409   179.19464169
 Q    369 368 145     4.195787834587   128.19552065   315.70302515
 Q    482 369 368     2.966930212007    75.10095419    81.17919286
 Q    483 482 369     1.601926093575    23.23231834    29.51084544
 Q    424 422 371     3.841074650947   125.87144295   324.91526866
 Q    485 424 422     3.027928652513   137.76582022   232.15691181
 Q    486 485 424     1.643409977621    23.30169095   171.09377597
 Q    110  46  44     4.469272222049    86.80872786   147.60144148
 Q    488 110  46     2.902744828617   160.23344071   304.28324112
 Q    488 110  46     1.564254980146   142.74348145   346.03916939
 Q    234 233 131     4.362525996646   124.59822882   252.54270475
 Q    491 234 233     2.877972869769    87.23176912   111.59978638
 Q    492 491 234     1.581284166692    26.25574348    23.93414284
 Q    375 374 213     4.798006839083   157.98814955   163.58019552
 Q    494 375 374     2.932913404402    66.55564871   301.79463254
 Q    494 375 374     1.587707367728    42.81975345   296.05263007
 Q    133 131  95     4.205479263021   118.53957515   170.30202051
 Q    497 133 131     2.941545539125   144.84907732   295.51043479
 Q    498 497 133     1.575741539089    22.59932320   168.60714501
 Q    116  75  74     4.440896621472    97.02150176   179.16573341
 Q    500 116  75     2.934982565237    66.87410699   264.55653143
 Q    500 116  75     1.576647788791    47.69861266   279.19694786
 Q    102 101  21     4.544231471494   174.60815535   118.17945574
 Q    503 102 101     2.956560935835    75.46690565   184.44202359
 Q    504 503 102     1.605933698126    23.17485494    24.70589941
 Q    302 208 207     4.368170528551    80.33150076   259.21312673
 Q    506 302 208     2.877352389657    70.10699857    98.40489110
 Q    506 302 208     1.576987498161    48.76073837   116.30142108
 Q    173  48  47     7.604615800234   162.04085143   141.15613276
 Q    509 173  48     2.935408387882    33.00357559   327.50772320
 Q    510 509 173     1.604153776606    23.81895978     7.43353202
 Q    426 425  47     4.367843508484   127.69549642     0.50907957
 Q    512 426 425     2.798390275530    89.85938724   275.25683447
 Q    512 426 425     1.563113104689    68.41961237   259.18104206
 Q     56  23   2     4.022321028991   108.16984368   345.42131733
 Q    515  56  23     3.072882963286   169.55202395    84.89182491
 Q    516 515  56     1.674728139731    24.04938960   191.82161907
 Q    121 119  37     4.374420082579   137.52237455   182.62344174
 Q    518 121 119     2.983194720540   126.40912872   119.17714158
 Q    518 121 119     1.612701627218   136.82641659   146.08429304
 Q    235 233 131     3.880754029727   122.39089512   171.92535566
 Q    521 235 233     2.785151179299   142.75791556   225.97822759
 Q    521 235 233     1.536848170515   168.39752752   256.09728139
 Q    125  56  23     3.899251947894    82.87874362   234.66095475
 Q    524 125  56     2.804508933280    94.02979199    97.58961084
 Q    524 125  56     1.532077326144    72.39381636   113.20662192
 Q    195 194 112     4.044455427289    95.31949127   297.70458413
 Q    527 195 194     2.673077567304   106.39667510   347.47503392
 Q    527 195 194     1.527525377964   130.91692721     6.48197422
 Q    329 168 167     4.259100629894   118.81707985   252.60464796
 Q    530 329 168     2.986126078798    82.67300663   240.98699219
 Q    531 530 329     1.645364479772    24.87631287    36.73648291
 Q    267 266 249     5.139151826970    91.77226796   120.02577436
 Q    533 267 266     2.975103588958    64.74487230   277.61762588
 Q    534 533 267     1.609487635968    24.89421638   302.77804692
 Q    352 351 350     3.289752143920    98.95051837   250.45493768
 Q    536 352 351     2.933948167228   150.28038002   138.48934164
 Q    536 352 351     1.617786585676   160.48151606    78.52971005
 Q    520 518 121     4.356751204380   106.07811803    65.17175384
 Q    539 520 518     2.708644080972   111.82956947     6.50786733
 Q    539 520 518     1.492046190467   137.95016276    21.17544029
 Q    340 339 338     4.124367873985    83.64477120   260.85667300
 Q    542 340 339     2.789763208330   142.54404104    17.55145835
 Q    543 542 340     1.552453437254    28.19423730   225.64844345
 Q    416 398 317     4.353471320450   131.06575619   202.61487957
 Q    545 416 398     2.819367530955    79.55184178   357.47348931
 Q    545 416 398     1.539981874679    54.91517206   354.15156055
 Q    216 215  98     3.418106625966   168.29261153    43.90756507
 Q    548 216 217     2.870767055464   102.30713148   192.29705276
 Q    549 548 216     1.566764176769    24.61069044   322.85546069
 Q    133 131  95     4.199488518517    89.93595091   108.61429793
 Q    551 133 131     2.830491832908   166.15606362    77.45130636
 Q    551 133 131     1.565852206856   159.88612546   335.48517029
 Q    532 531 530     3.946949879414   118.91890679   106.19392882
 Q    554 532 531     2.984391541065   163.89040165   277.52343133
 Q    554 532 531     1.614361525719   165.08850034   182.09140295
 Q    319 317  88     3.633536004835   112.35021008   112.37797424
 Q    557 319 317     2.856925943530   135.86816522    93.99416506
 Q    558 557 319     1.551417969622    24.21046822   172.34571220
 Q    149  92  70     3.983469180357   118.90822111    25.72882266
 Q    560 149  92     2.860673388554    74.33163630    34.96875833
 Q    560 149  92     1.563113104689    53.37523636    50.63304651
 Q    459 458 437     4.048559077812   134.91698241   124.36356460
 Q    563 459 458     2.753817956819    92.14034718    73.40838319
 Q    564 563 459     1.513315530715    27.76806287   259.86204016
 Q     38  26  24     3.545037582258   101.64998681    83.76581483
 Q    566  38  26     3.214590236551   148.03871108   318.73319464
 Q    567 566  38     1.671740219171    20.76605316   173.25079288
 Q    190 189 188     3.774961500296    96.14074522   220.51555902
 Q    569 190 189     2.794367625341   136.61859338    63.58195437
 Q    569 190 189     1.535918437719   162.62143008    56.85245104
 Q     35   9   7     3.323662444009   110.35640716     7.97438872
 Q    572  35   9     2.977023475317   156.77805691     9.18118392
 Q    573 572  35     1.610374894930    23.38685300   165.51690539
 Q    394 392 162     3.837633202141   120.49936663   271.52750682
 Q    575 394 392     3.055693586184   144.78689019    99.55543216
 Q    575 394 392     1.658873889740   157.94910823   140.55615651
 Q    496 494 375     4.047544583739    90.56674194   287.63816308
 Q    578 496 494     2.926636135506   118.87019236   145.32821587
 Q    579 578 496     1.575854848803    23.88240673   171.77806027
 Q    493 492 491     3.638005028676    96.82722383   100.63978274
 Q    581 493 492     2.971981128432   162.47732178    97.67138469
 Q    582 581 493     1.608155829669    24.64059209   239.64764908
 Q    202 200  72     3.693484110750   138.91386186   278.88880041
 Q    584 202 200     2.816959926610   132.08392493   265.14501450
 Q    585 584 202     1.564026671748    26.16761653   199.98723078
 Q     98  59  15     4.069322408950   102.01601395   224.80819161
 Q    587  98  59     2.905880240280   118.15740174    12.40499393
 Q    588 587  98     1.597349630903    24.68820864   236.09107598
 Q    301 299 300     3.950341293745    82.62344447   228.08486802
 Q    590 301 299     2.828346229801   121.43854942   104.99237757
 Q    590 301 299     1.578798046976   145.71376295    89.63003809
 Q    163 161 105     3.642076389509   101.60219489   221.12158923
 Q    593 163 161     3.085003235274   161.70439706   171.51991525
 Q    594 593 163     1.651862784998    22.12989965   166.00396935
 Q    452 326  90     4.405372753220   141.53622852   256.62544496
 Q    596 452 326     3.053764689462    67.57325452    58.21578036
 Q    596 452 326     1.634148800821    56.85948332    36.81618390
 Q    514 512 426     4.295834247658   104.63526119   266.42121899
 Q    599 514 512     2.926392086461   164.31298690   328.65369136
 Q    600 599 514     1.563455754893    24.99690324   164.43514852
 Q    489 488 110     5.042241196084    78.83972062   276.11249027
 Q    602 489 488     2.891095711695    92.13111163   154.70650181
 Q    602 489 488     1.574040914563    85.34936225   129.30456207
 Q    433 431 297     4.208365368259   115.19212181   273.53454579
 Q    605 433 431     3.012557756843   139.19819475   347.85806030
 Q    606 605 433     1.610818341144    24.16610041   131.67195220

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    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 -                         
                 /     \                                                     
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                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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 final068.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    607
Number of basis functions                   ...   2772
Number of shells                            ...   1108
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    245625
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    291544
          la=0 lb=0:  64878 shell pairs
          la=1 lb=0:  70607 shell pairs
          la=1 lb=1:  19271 shell pairs
          la=2 lb=0:  36569 shell pairs
          la=2 lb=1:  20829 shell pairs
          la=2 lb=2:   5492 shell pairs
          la=3 lb=0:  14360 shell pairs
          la=3 lb=1:   8377 shell pairs
          la=3 lb=2:   4308 shell pairs
          la=3 lb=3:    934 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5203.345611047056 Eh

SHARK setup successfully completed in   8.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 345.2 MB


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

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


General Settings:
 Integral files         IntName         .... final068.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5203.3456110471 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                        ... 2.230e-06
Time for diagonalization                   ...    1.052 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.228 sec
Total time needed                          ...    2.323 sec

Time for model grid setup =    1.989 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 (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.967814022
     EX              =   -294.785001329
     EC              =    -11.605528595
     EX+EC           =   -306.390529924
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.7 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                  ...   438672
Total number of batches                      ...     7039
Average number of points per batch           ...       62
Average number of grid points per atom       ...      723
Time for grid setup =    6.852 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                  ...    55773
Total number of batches                      ...     1097
Average number of points per batch           ...       50
Average number of grid points per atom       ...       92
UseSFitting                                  ... on

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

Total number of grid points                  ...   121653
Total number of batches                      ...     2077
Average number of points per batch           ...       58
Average number of grid points per atom       ...      200
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                  ...   260034
Total number of batches                      ...     4238
Average number of points per batch           ...       61
Average number of grid points per atom       ...      428
UseSFitting                                  ... on

Time for X-Grid setup             =   12.708 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.196 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2685.7463727150   0.000000000000 2.07706678  0.00157628  0.3917989 0.7000
  1  -2687.2735702612  -1.527197546197 1.68487933  0.00123554  0.1550455 0.7000
                               ***Turning on DIIS***
  2  -2687.7618400715  -0.488269810292 1.09291572  0.00095222  0.0368823 0.0000
  3  -2688.6398468568  -0.878006785319 1.57477284  0.00111301  0.0914836 0.0000
  4  -2688.8059975051  -0.166150648297 0.44393148  0.00032064  0.0181405 0.0000
  5  -2688.8114062698  -0.005408764686 0.12608838  0.00008835  0.0048857 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  -2688.81174729  -0.0003410222  0.000179  0.000179  0.033685  0.000025
               *** Restarting incremental Fock matrix formation ***
  7  -2688.81180975  -0.0000624601  0.000095  0.000316  0.012303  0.000034
  8  -2688.81181270  -0.0000029440  0.000078  0.000081  0.001925  0.000008
  9  -2688.81181746  -0.0000047631  0.000017  0.000051  0.005074  0.000009
 10  -2688.81181766  -0.0000002041  0.000016  0.000016  0.002004  0.000002
 11  -2688.81181780  -0.0000001325  0.000006  0.000013  0.004223  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.922287119 Eh
New exchange energy                            =    -59.922218125 Eh
Exchange energy change after final integration =      0.000068994 Eh
Total energy after final integration           =  -2688.811748797 Eh
Final COS-X integration done in                =    82.385 sec

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

Total Energy       :        -2688.81174880 Eh          -73166.28739 eV

Components:
Nuclear Repulsion  :         5203.34561105 Eh          141590.23238 eV
Electronic Energy  :        -7892.15735984 Eh         -214756.51977 eV
One Electron Energy:       -14177.41402401 Eh         -385787.04863 eV
Two Electron Energy:         6285.25666416 Eh          171030.52886 eV
Max COSX asymmetry :            0.00001511 Eh               0.00041 eV

Virial components:
Potential Energy   :        -5200.60384377 Eh         -141515.62510 eV
Kinetic Energy     :         2511.79209498 Eh           68349.33772 eV
Virial Ratio       :            2.07047544


DFT components:
N(Alpha)           :      170.000179473383 electrons
N(Beta)            :      170.000179473383 electrons
N(Total)           :      340.000358946766 electrons
E(X)               :     -238.673628100203 Eh       
E(C)               :      -13.776851507740 Eh       
E(XC)              :     -252.450479607943 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    4.6393e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.2188e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.2193e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2337e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4819e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final068.orca.gbw) ****
             **** DENSITY final068.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final068.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final068.orca.gbw) ****
             **** DENSITY final068.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190860      -522.2098 
   1   2.0000     -19.181955      -521.9675 
   2   2.0000     -19.181761      -521.9623 
   3   2.0000     -19.180580      -521.9301 
   4   2.0000     -19.171361      -521.6793 
   5   2.0000     -19.170308      -521.6506 
   6   2.0000     -19.167790      -521.5821 
   7   2.0000     -19.163065      -521.4535 
   8   2.0000     -19.160929      -521.3954 
   9   2.0000     -19.160008      -521.3703 
  10   2.0000     -19.157338      -521.2977 
  11   2.0000     -19.154574      -521.2224 
  12   2.0000     -19.150934      -521.1234 
  13   2.0000     -19.148499      -521.0572 
  14   2.0000     -19.148431      -521.0553 
  15   2.0000     -19.148196      -521.0489 
  16   2.0000     -19.147592      -521.0325 
  17   2.0000     -19.145897      -520.9863 
  18   2.0000     -19.145250      -520.9687 
  19   2.0000     -19.144931      -520.9601 
  20   2.0000     -19.144423      -520.9462 
  21   2.0000     -19.143389      -520.9181 
  22   2.0000     -19.142553      -520.8954 
  23   2.0000     -19.138884      -520.7955 
  24   2.0000     -19.137673      -520.7626 
  25   2.0000     -19.135245      -520.6965 
  26   2.0000     -19.129851      -520.5497 
  27   2.0000     -19.126426      -520.4565 
  28   2.0000     -19.119746      -520.2747 
  29   2.0000     -19.110531      -520.0240 
  30   2.0000     -19.099527      -519.7246 
  31   2.0000     -10.252357      -278.9808 
  32   2.0000     -10.233969      -278.4805 
  33   2.0000     -10.195951      -277.4459 
  34   2.0000     -10.185395      -277.1587 
  35   2.0000      -1.081944       -29.4412 
  36   2.0000      -1.079870       -29.3848 
  37   2.0000      -1.062116       -28.9016 
  38   2.0000      -1.061074       -28.8733 
  39   2.0000      -1.060685       -28.8627 
  40   2.0000      -1.058668       -28.8078 
  41   2.0000      -1.054045       -28.6820 
  42   2.0000      -1.051905       -28.6238 
  43   2.0000      -1.049684       -28.5633 
  44   2.0000      -1.042478       -28.3673 
  45   2.0000      -1.041692       -28.3459 
  46   2.0000      -1.040673       -28.3182 
  47   2.0000      -1.039455       -28.2850 
  48   2.0000      -1.038038       -28.2464 
  49   2.0000      -1.035224       -28.1699 
  50   2.0000      -1.034419       -28.1480 
  51   2.0000      -1.032040       -28.0832 
  52   2.0000      -1.030724       -28.0474 
  53   2.0000      -1.029482       -28.0136 
  54   2.0000      -1.029199       -28.0059 
  55   2.0000      -1.026446       -27.9310 
  56   2.0000      -1.026162       -27.9233 
  57   2.0000      -1.019322       -27.7372 
  58   2.0000      -1.010732       -27.5034 
  59   2.0000      -1.007753       -27.4224 
  60   2.0000      -1.005376       -27.3577 
  61   2.0000      -1.005335       -27.3566 
  62   2.0000      -1.004174       -27.3250 
  63   2.0000      -1.003585       -27.3089 
  64   2.0000      -0.996977       -27.1291 
  65   2.0000      -0.982152       -26.7257 
  66   2.0000      -0.810086       -22.0436 
  67   2.0000      -0.752391       -20.4736 
  68   2.0000      -0.668059       -18.1788 
  69   2.0000      -0.619279       -16.8514 
  70   2.0000      -0.590887       -16.0789 
  71   2.0000      -0.587767       -15.9939 
  72   2.0000      -0.576969       -15.7001 
  73   2.0000      -0.571762       -15.5584 
  74   2.0000      -0.570515       -15.5245 
  75   2.0000      -0.567554       -15.4439 
  76   2.0000      -0.565561       -15.3897 
  77   2.0000      -0.565270       -15.3818 
  78   2.0000      -0.564057       -15.3488 
  79   2.0000      -0.563595       -15.3362 
  80   2.0000      -0.560695       -15.2573 
  81   2.0000      -0.558099       -15.1866 
  82   2.0000      -0.557371       -15.1668 
  83   2.0000      -0.554250       -15.0819 
  84   2.0000      -0.553627       -15.0650 
  85   2.0000      -0.552327       -15.0296 
  86   2.0000      -0.550720       -14.9859 
  87   2.0000      -0.549150       -14.9431 
  88   2.0000      -0.547716       -14.9041 
  89   2.0000      -0.545842       -14.8531 
  90   2.0000      -0.537985       -14.6393 
  91   2.0000      -0.535946       -14.5838 
  92   2.0000      -0.533593       -14.5198 
  93   2.0000      -0.528908       -14.3923 
  94   2.0000      -0.526948       -14.3390 
  95   2.0000      -0.525703       -14.3051 
  96   2.0000      -0.525646       -14.3036 
  97   2.0000      -0.520662       -14.1679 
  98   2.0000      -0.515467       -14.0266 
  99   2.0000      -0.507683       -13.8148 
 100   2.0000      -0.501502       -13.6466 
 101   2.0000      -0.500311       -13.6141 
 102   2.0000      -0.483730       -13.1630 
 103   2.0000      -0.472199       -12.8492 
 104   2.0000      -0.462423       -12.5832 
 105   2.0000      -0.457990       -12.4625 
 106   2.0000      -0.455532       -12.3957 
 107   2.0000      -0.454196       -12.3593 
 108   2.0000      -0.450489       -12.2584 
 109   2.0000      -0.449759       -12.2386 
 110   2.0000      -0.448891       -12.2150 
 111   2.0000      -0.438768       -11.9395 
 112   2.0000      -0.437863       -11.9148 
 113   2.0000      -0.436325       -11.8730 
 114   2.0000      -0.434244       -11.8164 
 115   2.0000      -0.432775       -11.7764 
 116   2.0000      -0.430152       -11.7050 
 117   2.0000      -0.429350       -11.6832 
 118   2.0000      -0.426649       -11.6097 
 119   2.0000      -0.425601       -11.5812 
 120   2.0000      -0.421857       -11.4793 
 121   2.0000      -0.420734       -11.4487 
 122   2.0000      -0.417732       -11.3671 
 123   2.0000      -0.414145       -11.2695 
 124   2.0000      -0.409766       -11.1503 
 125   2.0000      -0.406194       -11.0531 
 126   2.0000      -0.404587       -11.0094 
 127   2.0000      -0.403442       -10.9782 
 128   2.0000      -0.402134       -10.9426 
 129   2.0000      -0.399657       -10.8752 
 130   2.0000      -0.397913       -10.8278 
 131   2.0000      -0.395295       -10.7565 
 132   2.0000      -0.391659       -10.6576 
 133   2.0000      -0.390562       -10.6277 
 134   2.0000      -0.388346       -10.5674 
 135   2.0000      -0.380074       -10.3423 
 136   2.0000      -0.373961       -10.1760 
 137   2.0000      -0.369723       -10.0607 
 138   2.0000      -0.369121       -10.0443 
 139   2.0000      -0.367307        -9.9949 
 140   2.0000      -0.366824        -9.9818 
 141   2.0000      -0.363461        -9.8903 
 142   2.0000      -0.361451        -9.8356 
 143   2.0000      -0.359761        -9.7896 
 144   2.0000      -0.354704        -9.6520 
 145   2.0000      -0.353388        -9.6162 
 146   2.0000      -0.352956        -9.6044 
 147   2.0000      -0.351609        -9.5678 
 148   2.0000      -0.345427        -9.3996 
 149   2.0000      -0.344159        -9.3650 
 150   2.0000      -0.343225        -9.3396 
 151   2.0000      -0.342586        -9.3222 
 152   2.0000      -0.341572        -9.2947 
 153   2.0000      -0.341186        -9.2842 
 154   2.0000      -0.340688        -9.2706 
 155   2.0000      -0.339265        -9.2319 
 156   2.0000      -0.337246        -9.1769 
 157   2.0000      -0.336973        -9.1695 
 158   2.0000      -0.335725        -9.1355 
 159   2.0000      -0.334202        -9.0941 
 160   2.0000      -0.333308        -9.0698 
 161   2.0000      -0.328631        -8.9425 
 162   2.0000      -0.327789        -8.9196 
 163   2.0000      -0.323753        -8.8098 
 164   2.0000      -0.323256        -8.7962 
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 1503   0.0000       3.562611        96.9436 
 1504   0.0000       3.564496        96.9949 
 1505   0.0000       3.567579        97.0788 
 1506   0.0000       3.573476        97.2392 
 1507   0.0000       3.575970        97.3071 
 1508   0.0000       3.580412        97.4280 
 1509   0.0000       3.580924        97.4419 
 1510   0.0000       3.582724        97.4909 
 1511   0.0000       3.589194        97.6669 
 1512   0.0000       3.591459        97.7286 
 1513   0.0000       3.593873        97.7943 
 1514   0.0000       3.597561        97.8946 
 1515   0.0000       3.599208        97.9394 
 1516   0.0000       3.601919        98.0132 
 1517   0.0000       3.607267        98.1587 
 1518   0.0000       3.608194        98.1839 
 1519   0.0000       3.610637        98.2504 
 1520   0.0000       3.614297        98.3500 
 1521   0.0000       3.615225        98.3753 
 1522   0.0000       3.622454        98.5720 
 1523   0.0000       3.624641        98.6315 
 1524   0.0000       3.628663        98.7409 
 1525   0.0000       3.628906        98.7475 
 1526   0.0000       3.633332        98.8680 
 1527   0.0000       3.637245        98.9745 
 1528   0.0000       3.638102        98.9978 
 1529   0.0000       3.640681        99.0680 
 1530   0.0000       3.642923        99.1290 
 1531   0.0000       3.644200        99.1637 
 1532   0.0000       3.645231        99.1918 
 1533   0.0000       3.647864        99.2634 
 1534   0.0000       3.650006        99.3217 
 1535   0.0000       3.650928        99.3468 
 1536   0.0000       3.654460        99.4429 
 1537   0.0000       3.659813        99.5886 
 1538   0.0000       3.660693        99.6125 
 1539   0.0000       3.662290        99.6560 
 1540   0.0000       3.666398        99.7678 
 1541   0.0000       3.666826        99.7794 
 1542   0.0000       3.670725        99.8855 
 1543   0.0000       3.672863        99.9437 
 1544   0.0000       3.676594       100.0452 
 1545   0.0000       3.679680       100.1292 
 1546   0.0000       3.680256       100.1449 
 1547   0.0000       3.682816       100.2145 
 1548   0.0000       3.685454       100.2863 
 1549   0.0000       3.689040       100.3839 
 1550   0.0000       3.689839       100.4056 
 1551   0.0000       3.695691       100.5649 
 1552   0.0000       3.699771       100.6759 
 1553   0.0000       3.701052       100.7107 
 1554   0.0000       3.702403       100.7475 
 1555   0.0000       3.705522       100.8324 
 1556   0.0000       3.707932       100.8980 
 1557   0.0000       3.712883       101.0327 
 1558   0.0000       3.713643       101.0534 
 1559   0.0000       3.716794       101.1391 
 1560   0.0000       3.717606       101.1612 
 1561   0.0000       3.721678       101.2720 
 1562   0.0000       3.724960       101.3613 
 1563   0.0000       3.728007       101.4442 
 1564   0.0000       3.732019       101.5534 
 1565   0.0000       3.733954       101.6060 
 1566   0.0000       3.737814       101.7111 
 1567   0.0000       3.741871       101.8215 
 1568   0.0000       3.743257       101.8592 
 1569   0.0000       3.747184       101.9661 
 1570   0.0000       3.748714       102.0077 
 1571   0.0000       3.751586       102.0858 
 1572   0.0000       3.754734       102.1715 
 1573   0.0000       3.756901       102.2305 
 1574   0.0000       3.761248       102.3488 
 1575   0.0000       3.764193       102.4289 
 1576   0.0000       3.768949       102.5583 
 1577   0.0000       3.769219       102.5657 
 1578   0.0000       3.772025       102.6420 
 1579   0.0000       3.776061       102.7518 
 1580   0.0000       3.777089       102.7798 
 1581   0.0000       3.779355       102.8415 
 1582   0.0000       3.781763       102.9070 
 1583   0.0000       3.783354       102.9503 
 1584   0.0000       3.785291       103.0030 
 1585   0.0000       3.786917       103.0473 
 1586   0.0000       3.791976       103.1849 
 1587   0.0000       3.793710       103.2321 
 1588   0.0000       3.799024       103.3767 
 1589   0.0000       3.800885       103.4273 
 1590   0.0000       3.802737       103.4777 
 1591   0.0000       3.806420       103.5780 
 1592   0.0000       3.809212       103.6539 
 1593   0.0000       3.811513       103.7166 
 1594   0.0000       3.811905       103.7272 
 1595   0.0000       3.814284       103.7919 
 1596   0.0000       3.821577       103.9904 
 1597   0.0000       3.822346       104.0113 
 1598   0.0000       3.826296       104.1188 
 1599   0.0000       3.828943       104.1908 
 1600   0.0000       3.829770       104.2133 
 1601   0.0000       3.832308       104.2824 
 1602   0.0000       3.836565       104.3983 
 1603   0.0000       3.840191       104.4969 
 1604   0.0000       3.845654       104.6456 
 1605   0.0000       3.847888       104.7064 
 1606   0.0000       3.848675       104.7278 
 1607   0.0000       3.852908       104.8430 
 1608   0.0000       3.856695       104.9460 
 1609   0.0000       3.860049       105.0373 
 1610   0.0000       3.860140       105.0398 
 1611   0.0000       3.865080       105.1742 
 1612   0.0000       3.869973       105.3073 
 1613   0.0000       3.872192       105.3677 
 1614   0.0000       3.875192       105.4493 
 1615   0.0000       3.877656       105.5164 
 1616   0.0000       3.879454       105.5653 
 1617   0.0000       3.881154       105.6116 
 1618   0.0000       3.885744       105.7365 
 1619   0.0000       3.888531       105.8123 
 1620   0.0000       3.891564       105.8948 
 1621   0.0000       3.892989       105.9336 
 1622   0.0000       3.895018       105.9888 
 1623   0.0000       3.901083       106.1539 
 1624   0.0000       3.901622       106.1685 
 1625   0.0000       3.903090       106.2085 
 1626   0.0000       3.906920       106.3127 
 1627   0.0000       3.910643       106.4140 
 1628   0.0000       3.913447       106.4903 
 1629   0.0000       3.916109       106.5627 
 1630   0.0000       3.918318       106.6229 
 1631   0.0000       3.921484       106.7090 
 1632   0.0000       3.924616       106.7942 
 1633   0.0000       3.926912       106.8567 
 1634   0.0000       3.929342       106.9228 
 1635   0.0000       3.931064       106.9697 
 1636   0.0000       3.931907       106.9926 
 1637   0.0000       3.933276       107.0299 
 1638   0.0000       3.936423       107.1155 
 1639   0.0000       3.937457       107.1437 
 1640   0.0000       3.940824       107.2353 
 1641   0.0000       3.943042       107.2956 
 1642   0.0000       3.945829       107.3715 
 1643   0.0000       3.946787       107.3975 
 1644   0.0000       3.948279       107.4381 
 1645   0.0000       3.950729       107.5048 
 1646   0.0000       3.953478       107.5796 
 1647   0.0000       3.953647       107.5842 
 1648   0.0000       3.957143       107.6793 
 1649   0.0000       3.959592       107.7460 
 1650   0.0000       3.961958       107.8104 
 1651   0.0000       3.963981       107.8654 
 1652   0.0000       3.966024       107.9210 
 1653   0.0000       3.967873       107.9713 
 1654   0.0000       3.969924       108.0271 
 1655   0.0000       3.972660       108.1016 
 1656   0.0000       3.974510       108.1519 
 1657   0.0000       3.977378       108.2300 
 1658   0.0000       3.979667       108.2922 
 1659   0.0000       3.981154       108.3327 
 1660   0.0000       3.981616       108.3453 
 1661   0.0000       3.984334       108.4192 
 1662   0.0000       3.987458       108.5042 
 1663   0.0000       3.987959       108.5179 
 1664   0.0000       3.991679       108.6191 
 1665   0.0000       3.994031       108.6831 
 1666   0.0000       3.995029       108.7103 
 1667   0.0000       3.998889       108.8153 
 1668   0.0000       4.000704       108.8647 
 1669   0.0000       4.001768       108.8936 
 1670   0.0000       4.004554       108.9695 
 1671   0.0000       4.006407       109.0199 
 1672   0.0000       4.008357       109.0729 
 1673   0.0000       4.009881       109.1144 
 1674   0.0000       4.011107       109.1478 
 1675   0.0000       4.013847       109.2223 
 1676   0.0000       4.015996       109.2808 
 1677   0.0000       4.017037       109.3091 
 1678   0.0000       4.018122       109.3387 
 1679   0.0000       4.020910       109.4145 
 1680   0.0000       4.022028       109.4449 
 1681   0.0000       4.024356       109.5083 
 1682   0.0000       4.025016       109.5263 
 1683   0.0000       4.030498       109.6754 
 1684   0.0000       4.031157       109.6934 
 1685   0.0000       4.032898       109.7407 
 1686   0.0000       4.037676       109.8707 
 1687   0.0000       4.039390       109.9174 
 1688   0.0000       4.040768       109.9549 
 1689   0.0000       4.041583       109.9771 
 1690   0.0000       4.043442       110.0277 
 1691   0.0000       4.045723       110.0897 
 1692   0.0000       4.047231       110.1308 
 1693   0.0000       4.049631       110.1960 
 1694   0.0000       4.051375       110.2435 
 1695   0.0000       4.054169       110.3195 
 1696   0.0000       4.055701       110.3612 
 1697   0.0000       4.056616       110.3861 
 1698   0.0000       4.060226       110.4844 
 1699   0.0000       4.061644       110.5229 
 1700   0.0000       4.062660       110.5506 
 1701   0.0000       4.063976       110.5864 
 1702   0.0000       4.069742       110.7433 
 1703   0.0000       4.071621       110.7944 
 1704   0.0000       4.074481       110.8723 
 1705   0.0000       4.074641       110.8766 
 1706   0.0000       4.077089       110.9432 
 1707   0.0000       4.078020       110.9686 
 1708   0.0000       4.083205       111.1096 
 1709   0.0000       4.084266       111.1385 
 1710   0.0000       4.087199       111.2183 
 1711   0.0000       4.089287       111.2752 
 1712   0.0000       4.091564       111.3371 
 1713   0.0000       4.091985       111.3486 
 1714   0.0000       4.093633       111.3934 
 1715   0.0000       4.095501       111.4442 
 1716   0.0000       4.098708       111.5315 
 1717   0.0000       4.100601       111.5830 
 1718   0.0000       4.101621       111.6108 
 1719   0.0000       4.103234       111.6547 
 1720   0.0000       4.104499       111.6891 
 1721   0.0000       4.107272       111.7646 
 1722   0.0000       4.110245       111.8455 
 1723   0.0000       4.111888       111.8902 
 1724   0.0000       4.113915       111.9453 
 1725   0.0000       4.116695       112.0210 
 1726   0.0000       4.117769       112.0502 
 1727   0.0000       4.119120       112.0870 
 1728   0.0000       4.121580       112.1539 
 1729   0.0000       4.128335       112.3377 
 1730   0.0000       4.129040       112.3569 
 1731   0.0000       4.131083       112.4125 
 1732   0.0000       4.133210       112.4704 
 1733   0.0000       4.133991       112.4916 
 1734   0.0000       4.135696       112.5380 
 1735   0.0000       4.139663       112.6460 
 1736   0.0000       4.143424       112.7483 
 1737   0.0000       4.146046       112.8196 
 1738   0.0000       4.148865       112.8964 
 1739   0.0000       4.151019       112.9550 
 1740   0.0000       4.153894       113.0332 
 1741   0.0000       4.157042       113.1189 
 1742   0.0000       4.158968       113.1713 
 1743   0.0000       4.163271       113.2884 
 1744   0.0000       4.166711       113.3820 
 1745   0.0000       4.168627       113.4341 
 1746   0.0000       4.170167       113.4760 
 1747   0.0000       4.173788       113.5745 
 1748   0.0000       4.175293       113.6155 
 1749   0.0000       4.180483       113.7567 
 1750   0.0000       4.182198       113.8034 
 1751   0.0000       4.182622       113.8149 
 1752   0.0000       4.183922       113.8503 
 1753   0.0000       4.187250       113.9409 
 1754   0.0000       4.189521       114.0026 
 1755   0.0000       4.190205       114.0213 
 1756   0.0000       4.196635       114.1963 
 1757   0.0000       4.198392       114.2441 
 1758   0.0000       4.204377       114.4069 
 1759   0.0000       4.206324       114.4599 
 1760   0.0000       4.208624       114.5225 
 1761   0.0000       4.211628       114.6042 
 1762   0.0000       4.214074       114.6708 
 1763   0.0000       4.216697       114.7421 
 1764   0.0000       4.217603       114.7668 
 1765   0.0000       4.222583       114.9023 
 1766   0.0000       4.226515       115.0093 
 1767   0.0000       4.229076       115.0790 
 1768   0.0000       4.230830       115.1267 
 1769   0.0000       4.234020       115.2135 
 1770   0.0000       4.234480       115.2260 
 1771   0.0000       4.237400       115.3055 
 1772   0.0000       4.241864       115.4270 
 1773   0.0000       4.243297       115.4660 
 1774   0.0000       4.245404       115.5233 
 1775   0.0000       4.250234       115.6547 
 1776   0.0000       4.252481       115.7159 
 1777   0.0000       4.257433       115.8506 
 1778   0.0000       4.259867       115.9169 
 1779   0.0000       4.262845       115.9979 
 1780   0.0000       4.263988       116.0290 
 1781   0.0000       4.269744       116.1856 
 1782   0.0000       4.273152       116.2784 
 1783   0.0000       4.274984       116.3282 
 1784   0.0000       4.280229       116.4710 
 1785   0.0000       4.286686       116.6466 
 1786   0.0000       4.290115       116.7400 
 1787   0.0000       4.293026       116.8192 
 1788   0.0000       4.294050       116.8471 
 1789   0.0000       4.298755       116.9751 
 1790   0.0000       4.300006       117.0091 
 1791   0.0000       4.303476       117.1035 
 1792   0.0000       4.308168       117.2312 
 1793   0.0000       4.310105       117.2839 
 1794   0.0000       4.313566       117.3781 
 1795   0.0000       4.315955       117.4431 
 1796   0.0000       4.322101       117.6103 
 1797   0.0000       4.323242       117.6414 
 1798   0.0000       4.326469       117.7292 
 1799   0.0000       4.328659       117.7888 
 1800   0.0000       4.329819       117.8204 
 1801   0.0000       4.336699       118.0076 
 1802   0.0000       4.337956       118.0418 
 1803   0.0000       4.342915       118.1767 
 1804   0.0000       4.346379       118.2710 
 1805   0.0000       4.351065       118.3985 
 1806   0.0000       4.355820       118.5279 
 1807   0.0000       4.360604       118.6581 
 1808   0.0000       4.362233       118.7024 
 1809   0.0000       4.366189       118.8101 
 1810   0.0000       4.369739       118.9067 
 1811   0.0000       4.374632       119.0398 
 1812   0.0000       4.378507       119.1452 
 1813   0.0000       4.383456       119.2799 
 1814   0.0000       4.387166       119.3809 
 1815   0.0000       4.392072       119.5144 
 1816   0.0000       4.397561       119.6637 
 1817   0.0000       4.408653       119.9655 
 1818   0.0000       4.410221       120.0082 
 1819   0.0000       4.415185       120.1433 
 1820   0.0000       4.418942       120.2455 
 1821   0.0000       4.422720       120.3483 
 1822   0.0000       4.432029       120.6017 
 1823   0.0000       4.435251       120.6893 
 1824   0.0000       4.437156       120.7412 
 1825   0.0000       4.441213       120.8516 
 1826   0.0000       4.442478       120.8860 
 1827   0.0000       4.449694       121.0823 
 1828   0.0000       4.451494       121.1313 
 1829   0.0000       4.453880       121.1962 
 1830   0.0000       4.461873       121.4137 
 1831   0.0000       4.467584       121.5691 
 1832   0.0000       4.471751       121.6825 
 1833   0.0000       4.479611       121.8964 
 1834   0.0000       4.483247       121.9954 
 1835   0.0000       4.488769       122.1456 
 1836   0.0000       4.491486       122.2196 
 1837   0.0000       4.497454       122.3820 
 1838   0.0000       4.504570       122.5756 
 1839   0.0000       4.513154       122.8092 
 1840   0.0000       4.514662       122.8502 
 1841   0.0000       4.525056       123.1330 
 1842   0.0000       4.529469       123.2531 
 1843   0.0000       4.535465       123.4163 
 1844   0.0000       4.541443       123.5790 
 1845   0.0000       4.542728       123.6139 
 1846   0.0000       4.548675       123.7757 
 1847   0.0000       4.564674       124.2111 
 1848   0.0000       4.571101       124.3860 
 1849   0.0000       4.573468       124.4504 
 1850   0.0000       4.579378       124.6112 
 1851   0.0000       4.586127       124.7948 
 1852   0.0000       4.589339       124.8823 
 1853   0.0000       4.597100       125.0935 
 1854   0.0000       4.598649       125.1356 
 1855   0.0000       4.605064       125.3101 
 1856   0.0000       4.611147       125.4757 
 1857   0.0000       4.617420       125.6464 
 1858   0.0000       4.625039       125.8537 
 1859   0.0000       4.630737       126.0088 
 1860   0.0000       4.631194       126.0212 
 1861   0.0000       4.636416       126.1633 
 1862   0.0000       4.639717       126.2531 
 1863   0.0000       4.649258       126.5127 
 1864   0.0000       4.653665       126.6327 
 1865   0.0000       4.657702       126.7425 
 1866   0.0000       4.662768       126.8804 
 1867   0.0000       4.663447       126.8989 
 1868   0.0000       4.669799       127.0717 
 1869   0.0000       4.672898       127.1560 
 1870   0.0000       4.679663       127.3401 
 1871   0.0000       4.683106       127.4338 
 1872   0.0000       4.685818       127.5076 
 1873   0.0000       4.693501       127.7167 
 1874   0.0000       4.696541       127.7994 
 1875   0.0000       4.698888       127.8632 
 1876   0.0000       4.702797       127.9696 
 1877   0.0000       4.704331       128.0114 
 1878   0.0000       4.708725       128.1309 
 1879   0.0000       4.710146       128.1696 
 1880   0.0000       4.713805       128.2691 
 1881   0.0000       4.718517       128.3974 
 1882   0.0000       4.719773       128.4316 
 1883   0.0000       4.723003       128.5194 
 1884   0.0000       4.723633       128.5366 
 1885   0.0000       4.726783       128.6223 
 1886   0.0000       4.728806       128.6773 
 1887   0.0000       4.731328       128.7460 
 1888   0.0000       4.735329       128.8548 
 1889   0.0000       4.738182       128.9325 
 1890   0.0000       4.741814       129.0313 
 1891   0.0000       4.742818       129.0586 
 1892   0.0000       4.743940       129.0892 
 1893   0.0000       4.748101       129.2024 
 1894   0.0000       4.749916       129.2518 
 1895   0.0000       4.750738       129.2742 
 1896   0.0000       4.753825       129.3581 
 1897   0.0000       4.756839       129.4402 
 1898   0.0000       4.757196       129.4499 
 1899   0.0000       4.760698       129.5452 
 1900   0.0000       4.762581       129.5964 
 1901   0.0000       4.764632       129.6522 
 1902   0.0000       4.767265       129.7239 
 1903   0.0000       4.772419       129.8641 
 1904   0.0000       4.773823       129.9023 
 1905   0.0000       4.774749       129.9275 
 1906   0.0000       4.779931       130.0685 
 1907   0.0000       4.781286       130.1054 
 1908   0.0000       4.784644       130.1968 
 1909   0.0000       4.786678       130.2521 
 1910   0.0000       4.787703       130.2800 
 1911   0.0000       4.789299       130.3234 
 1912   0.0000       4.794297       130.4595 
 1913   0.0000       4.796932       130.5312 
 1914   0.0000       4.798641       130.5777 
 1915   0.0000       4.800169       130.6192 
 1916   0.0000       4.805858       130.7740 
 1917   0.0000       4.806573       130.7935 
 1918   0.0000       4.811189       130.9191 
 1919   0.0000       4.811366       130.9239 
 1920   0.0000       4.813108       130.9713 
 1921   0.0000       4.814608       131.0121 
 1922   0.0000       4.819621       131.1485 
 1923   0.0000       4.821621       131.2030 
 1924   0.0000       4.823983       131.2673 
 1925   0.0000       4.827992       131.3763 
 1926   0.0000       4.829968       131.4301 
 1927   0.0000       4.832009       131.4857 
 1928   0.0000       4.835633       131.5843 
 1929   0.0000       4.837011       131.6218 
 1930   0.0000       4.840631       131.7203 
 1931   0.0000       4.842171       131.7622 
 1932   0.0000       4.845498       131.8527 
 1933   0.0000       4.848533       131.9353 
 1934   0.0000       4.850804       131.9971 
 1935   0.0000       4.854696       132.1030 
 1936   0.0000       4.856831       132.1611 
 1937   0.0000       4.861929       132.2998 
 1938   0.0000       4.862876       132.3256 
 1939   0.0000       4.865290       132.3913 
 1940   0.0000       4.869322       132.5010 
 1941   0.0000       4.874943       132.6539 
 1942   0.0000       4.880368       132.8016 
 1943   0.0000       4.882611       132.8626 
 1944   0.0000       4.885737       132.9477 
 1945   0.0000       4.888293       133.0172 
 1946   0.0000       4.890920       133.0887 
 1947   0.0000       4.891716       133.1103 
 1948   0.0000       4.896194       133.2322 
 1949   0.0000       4.898140       133.2852 
 1950   0.0000       4.905370       133.4819 
 1951   0.0000       4.909188       133.5858 
 1952   0.0000       4.913303       133.6978 
 1953   0.0000       4.916673       133.7895 
 1954   0.0000       4.918064       133.8273 
 1955   0.0000       4.921329       133.9162 
 1956   0.0000       4.923617       133.9784 
 1957   0.0000       4.926722       134.0629 
 1958   0.0000       4.928558       134.1129 
 1959   0.0000       4.932674       134.2249 
 1960   0.0000       4.935522       134.3024 
 1961   0.0000       4.937742       134.3628 
 1962   0.0000       4.939088       134.3994 
 1963   0.0000       4.943062       134.5076 
 1964   0.0000       4.947570       134.6302 
 1965   0.0000       4.949578       134.6849 
 1966   0.0000       4.957360       134.8966 
 1967   0.0000       4.961239       135.0022 
 1968   0.0000       4.963261       135.0572 
 1969   0.0000       4.965074       135.1065 
 1970   0.0000       4.969060       135.2150 
 1971   0.0000       4.971521       135.2820 
 1972   0.0000       4.975412       135.3878 
 1973   0.0000       4.978290       135.4662 
 1974   0.0000       4.984050       135.6229 
 1975   0.0000       4.986931       135.7013 
 1976   0.0000       4.991288       135.8199 
 1977   0.0000       4.997092       135.9778 
 1978   0.0000       4.999461       136.0423 
 1979   0.0000       5.002156       136.1156 
 1980   0.0000       5.007741       136.2676 
 1981   0.0000       5.014119       136.4411 
 1982   0.0000       5.015374       136.4753 
 1983   0.0000       5.017786       136.5409 
 1984   0.0000       5.021635       136.6456 
 1985   0.0000       5.024807       136.7320 
 1986   0.0000       5.028785       136.8402 
 1987   0.0000       5.035865       137.0328 
 1988   0.0000       5.038210       137.0967 
 1989   0.0000       5.039823       137.1406 
 1990   0.0000       5.043876       137.2509 
 1991   0.0000       5.046155       137.3129 
 1992   0.0000       5.049433       137.4021 
 1993   0.0000       5.055609       137.5701 
 1994   0.0000       5.058830       137.6578 
 1995   0.0000       5.065316       137.8342 
 1996   0.0000       5.070273       137.9691 
 1997   0.0000       5.077430       138.1639 
 1998   0.0000       5.083251       138.3223 
 1999   0.0000       5.085831       138.3925 
 2000   0.0000       5.089630       138.4959 
 2001   0.0000       5.096981       138.6959 
 2002   0.0000       5.103426       138.8713 
 2003   0.0000       5.106839       138.9642 
 2004   0.0000       5.115590       139.2023 
 2005   0.0000       5.123722       139.4236 
 2006   0.0000       5.130938       139.6199 
 2007   0.0000       5.136290       139.7656 
 2008   0.0000       5.138826       139.8346 
 2009   0.0000       5.143107       139.9510 
 2010   0.0000       5.144250       139.9822 
 2011   0.0000       5.145779       140.0238 
 2012   0.0000       5.152034       140.1940 
 2013   0.0000       5.157546       140.3440 
 2014   0.0000       5.160539       140.4254 
 2015   0.0000       5.166773       140.5951 
 2016   0.0000       5.175776       140.8400 
 2017   0.0000       5.182377       141.0197 
 2018   0.0000       5.189895       141.2242 
 2019   0.0000       5.193089       141.3111 
 2020   0.0000       5.201933       141.5518 
 2021   0.0000       5.212308       141.8341 
 2022   0.0000       5.213866       141.8765 
 2023   0.0000       5.221859       142.0940 
 2024   0.0000       5.228365       142.2710 
 2025   0.0000       5.230026       142.3162 
 2026   0.0000       5.230981       142.3422 
 2027   0.0000       5.233407       142.4083 
 2028   0.0000       5.242831       142.6647 
 2029   0.0000       5.245240       142.7302 
 2030   0.0000       5.249597       142.8488 
 2031   0.0000       5.262962       143.2125 
 2032   0.0000       5.267482       143.3355 
 2033   0.0000       5.272613       143.4751 
 2034   0.0000       5.275525       143.5543 
 2035   0.0000       5.277291       143.6024 
 2036   0.0000       5.282343       143.7399 
 2037   0.0000       5.293611       144.0465 
 2038   0.0000       5.303538       144.3166 
 2039   0.0000       5.308402       144.4490 
 2040   0.0000       5.308666       144.4562 
 2041   0.0000       5.312756       144.5674 
 2042   0.0000       5.318237       144.7166 
 2043   0.0000       5.326794       144.9494 
 2044   0.0000       5.335794       145.1943 
 2045   0.0000       5.344125       145.4210 
 2046   0.0000       5.344467       145.4303 
 2047   0.0000       5.348971       145.5529 
 2048   0.0000       5.354084       145.6920 
 2049   0.0000       5.362280       145.9151 
 2050   0.0000       5.367911       146.0683 
 2051   0.0000       5.368280       146.0783 
 2052   0.0000       5.374385       146.2444 
 2053   0.0000       5.376608       146.3049 
 2054   0.0000       5.386860       146.5839 
 2055   0.0000       5.395283       146.8131 
 2056   0.0000       5.398195       146.8924 
 2057   0.0000       5.406639       147.1221 
 2058   0.0000       5.416180       147.3817 
 2059   0.0000       5.420730       147.5056 
 2060   0.0000       5.431423       147.7965 
 2061   0.0000       5.438797       147.9972 
 2062   0.0000       5.456164       148.4698 
 2063   0.0000       5.459365       148.5569 
 2064   0.0000       5.466521       148.7516 
 2065   0.0000       5.475057       148.9839 
 2066   0.0000       5.486372       149.2918 
 2067   0.0000       5.494113       149.5024 
 2068   0.0000       5.503988       149.7711 
 2069   0.0000       5.514130       150.0471 
 2070   0.0000       5.528224       150.4306 
 2071   0.0000       5.532726       150.5531 
 2072   0.0000       5.545903       150.9117 
 2073   0.0000       5.551704       151.0695 
 2074   0.0000       5.572170       151.6265 
 2075   0.0000       5.593903       152.2178 
 2076   0.0000       5.602107       152.4411 
 2077   0.0000       5.606317       152.5556 
 2078   0.0000       5.618310       152.8820 
 2079   0.0000       5.655124       153.8837 
 2080   0.0000       5.670235       154.2950 
 2081   0.0000       5.683586       154.6583 
 2082   0.0000       5.690884       154.8568 
 2083   0.0000       5.709390       155.3604 
 2084   0.0000       5.719327       155.6308 
 2085   0.0000       5.724829       155.7805 
 2086   0.0000       5.727887       155.8637 
 2087   0.0000       5.737629       156.1288 
 2088   0.0000       5.746426       156.3682 
 2089   0.0000       5.751127       156.4961 
 2090   0.0000       5.756448       156.6409 
 2091   0.0000       5.760376       156.7478 
 2092   0.0000       5.761142       156.7687 
 2093   0.0000       5.767896       156.9524 
 2094   0.0000       5.770926       157.0349 
 2095   0.0000       5.775814       157.1679 
 2096   0.0000       5.783204       157.3690 
 2097   0.0000       5.797388       157.7549 
 2098   0.0000       5.813971       158.2062 
 2099   0.0000       5.825857       158.5296 
 2100   0.0000       5.834081       158.7534 
 2101   0.0000       5.838203       158.8656 
 2102   0.0000       5.852157       159.2453 
 2103   0.0000       5.858776       159.4254 
 2104   0.0000       5.868072       159.6784 
 2105   0.0000       5.877802       159.9431 
 2106   0.0000       5.889096       160.2504 
 2107   0.0000       5.896976       160.4649 
 2108   0.0000       5.913213       160.9067 
 2109   0.0000       5.930963       161.3897 
 2110   0.0000       5.942885       161.7141 
 2111   0.0000       5.953986       162.0162 
 2112   0.0000       5.955279       162.0514 
 2113   0.0000       5.969520       162.4389 
 2114   0.0000       5.979563       162.7122 
 2115   0.0000       5.980366       162.7340 
 2116   0.0000       5.988054       162.9432 
 2117   0.0000       5.989863       162.9925 
 2118   0.0000       5.991480       163.0365 
 2119   0.0000       5.997454       163.1990 
 2120   0.0000       5.999273       163.2485 
 2121   0.0000       6.008103       163.4888 
 2122   0.0000       6.011962       163.5938 
 2123   0.0000       6.015100       163.6792 
 2124   0.0000       6.018843       163.7811 
 2125   0.0000       6.020710       163.8318 
 2126   0.0000       6.022278       163.8745 
 2127   0.0000       6.026877       163.9997 
 2128   0.0000       6.029778       164.0786 
 2129   0.0000       6.033300       164.1744 
 2130   0.0000       6.035605       164.2372 
 2131   0.0000       6.041298       164.3921 
 2132   0.0000       6.042918       164.4362 
 2133   0.0000       6.045477       164.5058 
 2134   0.0000       6.048392       164.5851 
 2135   0.0000       6.050011       164.6292 
 2136   0.0000       6.053613       164.7272 
 2137   0.0000       6.055797       164.7866 
 2138   0.0000       6.057152       164.8235 
 2139   0.0000       6.060469       164.9137 
 2140   0.0000       6.061960       164.9543 
 2141   0.0000       6.066807       165.0862 
 2142   0.0000       6.071270       165.2077 
 2143   0.0000       6.078681       165.4093 
 2144   0.0000       6.085671       165.5995 
 2145   0.0000       6.092937       165.7973 
 2146   0.0000       6.095062       165.8551 
 2147   0.0000       6.095736       165.8734 
 2148   0.0000       6.101138       166.0204 
 2149   0.0000       6.105481       166.1386 
 2150   0.0000       6.107233       166.1863 
 2151   0.0000       6.109639       166.2517 
 2152   0.0000       6.115990       166.4246 
 2153   0.0000       6.116942       166.4505 
 2154   0.0000       6.123549       166.6302 
 2155   0.0000       6.127892       166.7484 
 2156   0.0000       6.131713       166.8524 
 2157   0.0000       6.133402       166.8984 
 2158   0.0000       6.139199       167.0561 
 2159   0.0000       6.144837       167.2095 
 2160   0.0000       6.150006       167.3502 
 2161   0.0000       6.153636       167.4489 
 2162   0.0000       6.160567       167.6375 
 2163   0.0000       6.161933       167.6747 
 2164   0.0000       6.176912       168.0823 
 2165   0.0000       6.181861       168.2170 
 2166   0.0000       6.184548       168.2901 
 2167   0.0000       6.189584       168.4271 
 2168   0.0000       6.196517       168.6158 
 2169   0.0000       6.201036       168.7388 
 2170   0.0000       6.216529       169.1604 
 2171   0.0000       6.220786       169.2762 
 2172   0.0000       6.226138       169.4218 
 2173   0.0000       6.244749       169.9283 
 2174   0.0000       6.256178       170.2393 
 2175   0.0000       6.261723       170.3901 
 2176   0.0000       6.266044       170.5077 
 2177   0.0000       6.268118       170.5641 
 2178   0.0000       6.279287       170.8681 
 2179   0.0000       6.300881       171.4557 
 2180   0.0000       6.308483       171.6625 
 2181   0.0000       6.318155       171.9257 
 2182   0.0000       6.321149       172.0072 
 2183   0.0000       6.334434       172.3687 
 2184   0.0000       6.339614       172.5097 
 2185   0.0000       6.347808       172.7326 
 2186   0.0000       6.354779       172.9223 
 2187   0.0000       6.357663       173.0008 
 2188   0.0000       6.358355       173.0196 
 2189   0.0000       6.365790       173.2219 
 2190   0.0000       6.373230       173.4244 
 2191   0.0000       6.380254       173.6155 
 2192   0.0000       6.382617       173.6798 
 2193   0.0000       6.386787       173.7933 
 2194   0.0000       6.391006       173.9081 
 2195   0.0000       6.394718       174.0091 
 2196   0.0000       6.398663       174.1165 
 2197   0.0000       6.405508       174.3027 
 2198   0.0000       6.414854       174.5570 
 2199   0.0000       6.421896       174.7487 
 2200   0.0000       6.429918       174.9670 
 2201   0.0000       6.437837       175.1824 
 2202   0.0000       6.444287       175.3580 
 2203   0.0000       6.452024       175.5685 
 2204   0.0000       6.452997       175.5950 
 2205   0.0000       6.462777       175.8611 
 2206   0.0000       6.465854       175.9448 
 2207   0.0000       6.470734       176.0776 
 2208   0.0000       6.477068       176.2500 
 2209   0.0000       6.480618       176.3466 
 2210   0.0000       6.510558       177.1613 
 2211   0.0000       6.511516       177.1874 
 2212   0.0000       6.517086       177.3389 
 2213   0.0000       6.518266       177.3710 
 2214   0.0000       6.520783       177.4395 
 2215   0.0000       6.535543       177.8412 
 2216   0.0000       6.537578       177.8965 
 2217   0.0000       6.545971       178.1249 
 2218   0.0000       6.547167       178.1575 
 2219   0.0000       6.549700       178.2264 
 2220   0.0000       6.554672       178.3617 
 2221   0.0000       6.555639       178.3880 
 2222   0.0000       6.560332       178.5157 
 2223   0.0000       6.564051       178.6169 
 2224   0.0000       6.564808       178.6375 
 2225   0.0000       6.570147       178.7828 
 2226   0.0000       6.571761       178.8267 
 2227   0.0000       6.574507       178.9014 
 2228   0.0000       6.575902       178.9394 
 2229   0.0000       6.577767       178.9901 
 2230   0.0000       6.579765       179.0445 
 2231   0.0000       6.582225       179.1115 
 2232   0.0000       6.583715       179.1520 
 2233   0.0000       6.585946       179.2127 
 2234   0.0000       6.589304       179.3041 
 2235   0.0000       6.591787       179.3716 
 2236   0.0000       6.593979       179.4313 
 2237   0.0000       6.595743       179.4793 
 2238   0.0000       6.597714       179.5329 
 2239   0.0000       6.598352       179.5503 
 2240   0.0000       6.600891       179.6194 
 2241   0.0000       6.602268       179.6569 
 2242   0.0000       6.604442       179.7160 
 2243   0.0000       6.605811       179.7533 
 2244   0.0000       6.608208       179.8185 
 2245   0.0000       6.615170       180.0079 
 2246   0.0000       6.616392       180.0412 
 2247   0.0000       6.618111       180.0880 
 2248   0.0000       6.619856       180.1354 
 2249   0.0000       6.621147       180.1706 
 2250   0.0000       6.624184       180.2532 
 2251   0.0000       6.625227       180.2816 
 2252   0.0000       6.629066       180.3860 
 2253   0.0000       6.630623       180.4284 
 2254   0.0000       6.635225       180.5537 
 2255   0.0000       6.636298       180.5829 
 2256   0.0000       6.638700       180.6482 
 2257   0.0000       6.641514       180.7248 
 2258   0.0000       6.642321       180.7467 
 2259   0.0000       6.644612       180.8091 
 2260   0.0000       6.647035       180.8750 
 2261   0.0000       6.648079       180.9034 
 2262   0.0000       6.651515       180.9969 
 2263   0.0000       6.653179       181.0422 
 2264   0.0000       6.656388       181.1295 
 2265   0.0000       6.657118       181.1494 
 2266   0.0000       6.660360       181.2376 
 2267   0.0000       6.661092       181.2575 
 2268   0.0000       6.663290       181.3173 
 2269   0.0000       6.664307       181.3450 
 2270   0.0000       6.666544       181.4059 
 2271   0.0000       6.672309       181.5628 
 2272   0.0000       6.673231       181.5879 
 2273   0.0000       6.674132       181.6124 
 2274   0.0000       6.677967       181.7167 
 2275   0.0000       6.680307       181.7804 
 2276   0.0000       6.684087       181.8833 
 2277   0.0000       6.684701       181.9000 
 2278   0.0000       6.686856       181.9586 
 2279   0.0000       6.687869       181.9862 
 2280   0.0000       6.692896       182.1229 
 2281   0.0000       6.694081       182.1552 
 2282   0.0000       6.696314       182.2160 
 2283   0.0000       6.697450       182.2469 
 2284   0.0000       6.697530       182.2490 
 2285   0.0000       6.700742       182.3365 
 2286   0.0000       6.701946       182.3692 
 2287   0.0000       6.704179       182.4300 
 2288   0.0000       6.705006       182.4525 
 2289   0.0000       6.706266       182.4868 
 2290   0.0000       6.712067       182.6446 
 2291   0.0000       6.713190       182.6752 
 2292   0.0000       6.715820       182.7467 
 2293   0.0000       6.717247       182.7856 
 2294   0.0000       6.719100       182.8360 
 2295   0.0000       6.722621       182.9318 
 2296   0.0000       6.726043       183.0249 
 2297   0.0000       6.727992       183.0780 
 2298   0.0000       6.730888       183.1568 
 2299   0.0000       6.732121       183.1903 
 2300   0.0000       6.733671       183.2325 
 2301   0.0000       6.735728       183.2885 
 2302   0.0000       6.736643       183.3134 
 2303   0.0000       6.739364       183.3874 
 2304   0.0000       6.741624       183.4489 
 2305   0.0000       6.743311       183.4948 
 2306   0.0000       6.746014       183.5684 
 2307   0.0000       6.747417       183.6065 
 2308   0.0000       6.747952       183.6211 
 2309   0.0000       6.749938       183.6751 
 2310   0.0000       6.752717       183.7508 
 2311   0.0000       6.755125       183.8163 
 2312   0.0000       6.756518       183.8542 
 2313   0.0000       6.760222       183.9550 
 2314   0.0000       6.762652       184.0211 
 2315   0.0000       6.766827       184.1347 
 2316   0.0000       6.768899       184.1911 
 2317   0.0000       6.769329       184.2028 
 2318   0.0000       6.770341       184.2303 
 2319   0.0000       6.774398       184.3407 
 2320   0.0000       6.775873       184.3809 
 2321   0.0000       6.777507       184.4253 
 2322   0.0000       6.780159       184.4975 
 2323   0.0000       6.780415       184.5045 
 2324   0.0000       6.783142       184.5787 
 2325   0.0000       6.784494       184.6155 
 2326   0.0000       6.785823       184.6516 
 2327   0.0000       6.793202       184.8524 
 2328   0.0000       6.794680       184.8926 
 2329   0.0000       6.796306       184.9369 
 2330   0.0000       6.797881       184.9797 
 2331   0.0000       6.800999       185.0646 
 2332   0.0000       6.805553       185.1885 
 2333   0.0000       6.807228       185.2341 
 2334   0.0000       6.809921       185.3074 
 2335   0.0000       6.814411       185.4295 
 2336   0.0000       6.815342       185.4549 
 2337   0.0000       6.820133       185.5853 
 2338   0.0000       6.823899       185.6877 
 2339   0.0000       6.826035       185.7459 
 2340   0.0000       6.829069       185.8284 
 2341   0.0000       6.830179       185.8586 
 2342   0.0000       6.833938       185.9609 
 2343   0.0000       6.835507       186.0036 
 2344   0.0000       6.837025       186.0449 
 2345   0.0000       6.838730       186.0913 
 2346   0.0000       6.842247       186.1870 
 2347   0.0000       6.843488       186.2208 
 2348   0.0000       6.848256       186.3505 
 2349   0.0000       6.850129       186.4015 
 2350   0.0000       6.854265       186.5140 
 2351   0.0000       6.855982       186.5608 
 2352   0.0000       6.861356       186.7070 
 2353   0.0000       6.862666       186.7426 
 2354   0.0000       6.865356       186.8158 
 2355   0.0000       6.866047       186.8346 
 2356   0.0000       6.871544       186.9842 
 2357   0.0000       6.872626       187.0137 
 2358   0.0000       6.874483       187.0642 
 2359   0.0000       6.878271       187.1673 
 2360   0.0000       6.880113       187.2174 
 2361   0.0000       6.882562       187.2840 
 2362   0.0000       6.887268       187.4121 
 2363   0.0000       6.892372       187.5510 
 2364   0.0000       6.895411       187.6337 
 2365   0.0000       6.896512       187.6636 
 2366   0.0000       6.899189       187.7365 
 2367   0.0000       6.903268       187.8475 
 2368   0.0000       6.904637       187.8847 
 2369   0.0000       6.907752       187.9695 
 2370   0.0000       6.909607       188.0200 
 2371   0.0000       6.912667       188.1032 
 2372   0.0000       6.915527       188.1811 
 2373   0.0000       6.918154       188.2525 
 2374   0.0000       6.922428       188.3689 
 2375   0.0000       6.924705       188.4308 
 2376   0.0000       6.931224       188.6082 
 2377   0.0000       6.934256       188.6907 
 2378   0.0000       6.935012       188.7113 
 2379   0.0000       6.940676       188.8654 
 2380   0.0000       6.943892       188.9529 
 2381   0.0000       6.947719       189.0571 
 2382   0.0000       6.949667       189.1101 
 2383   0.0000       6.955893       189.2795 
 2384   0.0000       6.956068       189.2842 
 2385   0.0000       6.962194       189.4509 
 2386   0.0000       6.965975       189.5538 
 2387   0.0000       6.966525       189.5688 
 2388   0.0000       6.971068       189.6924 
 2389   0.0000       6.974876       189.7960 
 2390   0.0000       6.977546       189.8687 
 2391   0.0000       6.982525       190.0042 
 2392   0.0000       6.985576       190.0872 
 2393   0.0000       6.991239       190.2413 
 2394   0.0000       6.993269       190.2965 
 2395   0.0000       6.996956       190.3969 
 2396   0.0000       7.000657       190.4976 
 2397   0.0000       7.009714       190.7440 
 2398   0.0000       7.021699       191.0702 
 2399   0.0000       7.025832       191.1826 
 2400   0.0000       7.031198       191.3286 
 2401   0.0000       7.038663       191.5317 
 2402   0.0000       7.048298       191.7939 
 2403   0.0000       7.053599       191.9382 
 2404   0.0000       7.059681       192.1037 
 2405   0.0000       7.072435       192.4507 
 2406   0.0000       7.078894       192.6265 
 2407   0.0000       7.086907       192.8446 
 2408   0.0000       7.100550       193.2158 
 2409   0.0000       7.105396       193.3476 
 2410   0.0000       7.108442       193.4305 
 2411   0.0000       7.120465       193.7577 
 2412   0.0000       7.121763       193.7930 
 2413   0.0000       7.136469       194.1932 
 2414   0.0000       7.141566       194.3319 
 2415   0.0000       7.145922       194.4504 
 2416   0.0000       7.152934       194.6412 
 2417   0.0000       7.157118       194.7551 
 2418   0.0000       7.165417       194.9809 
 2419   0.0000       7.183745       195.4796 
 2420   0.0000       7.193333       195.7406 
 2421   0.0000       7.196098       195.8158 
 2422   0.0000       7.207496       196.1259 
 2423   0.0000       7.214599       196.3192 
 2424   0.0000       7.220762       196.4869 
 2425   0.0000       7.225943       196.6279 
 2426   0.0000       7.232772       196.8137 
 2427   0.0000       7.238961       196.9821 
 2428   0.0000       7.243986       197.1189 
 2429   0.0000       7.248866       197.2517 
 2430   0.0000       7.261627       197.5989 
 2431   0.0000       7.264264       197.6707 
 2432   0.0000       7.277088       198.0196 
 2433   0.0000       7.279807       198.0936 
 2434   0.0000       7.284783       198.2290 
 2435   0.0000       7.286118       198.2653 
 2436   0.0000       7.292377       198.4357 
 2437   0.0000       7.296461       198.5468 
 2438   0.0000       7.304094       198.7545 
 2439   0.0000       7.306077       198.8085 
 2440   0.0000       7.308719       198.8804 
 2441   0.0000       7.314516       199.0381 
 2442   0.0000       7.317679       199.1242 
 2443   0.0000       7.319414       199.1714 
 2444   0.0000       7.323863       199.2924 
 2445   0.0000       7.334355       199.5779 
 2446   0.0000       7.336620       199.6396 
 2447   0.0000       7.339894       199.7287 
 2448   0.0000       7.351574       200.0465 
 2449   0.0000       7.352770       200.0790 
 2450   0.0000       7.357066       200.1959 
 2451   0.0000       7.360424       200.2873 
 2452   0.0000       7.364713       200.4040 
 2453   0.0000       7.367308       200.4746 
 2454   0.0000       7.371776       200.5962 
 2455   0.0000       7.380984       200.8468 
 2456   0.0000       7.382902       200.8990 
 2457   0.0000       7.388900       201.0622 
 2458   0.0000       7.395826       201.2507 
 2459   0.0000       7.404072       201.4750 
 2460   0.0000       7.413908       201.7427 
 2461   0.0000       7.422232       201.9692 
 2462   0.0000       7.426954       202.0977 
 2463   0.0000       7.431609       202.2244 
 2464   0.0000       7.433324       202.2710 
 2465   0.0000       7.435759       202.3373 
 2466   0.0000       7.440085       202.4550 
 2467   0.0000       7.440514       202.4667 
 2468   0.0000       7.454114       202.8368 
 2469   0.0000       7.461844       203.0471 
 2470   0.0000       7.465731       203.1529 
 2471   0.0000       7.467484       203.2006 
 2472   0.0000       7.481952       203.5943 
 2473   0.0000       7.488369       203.7689 
 2474   0.0000       7.492901       203.8922 
 2475   0.0000       7.509535       204.3448 
 2476   0.0000       7.519190       204.6076 
 2477   0.0000       7.527229       204.8263 
 2478   0.0000       7.531077       204.9310 
 2479   0.0000       7.536929       205.0903 
 2480   0.0000       7.540562       205.1891 
 2481   0.0000       7.545970       205.3363 
 2482   0.0000       7.552303       205.5086 
 2483   0.0000       7.562344       205.7818 
 2484   0.0000       7.566029       205.8821 
 2485   0.0000       7.566624       205.8983 
 2486   0.0000       7.573157       206.0761 
 2487   0.0000       7.579791       206.2566 
 2488   0.0000       7.585995       206.4254 
 2489   0.0000       7.594329       206.6522 
 2490   0.0000       7.603781       206.9094 
 2491   0.0000       7.638717       207.8601 
 2492   0.0000       7.644266       208.0111 
 2493   0.0000       7.697152       209.4501 
 2494   0.0000       7.719236       210.0511 
 2495   0.0000       7.816276       212.6917 
 2496   0.0000       7.962869       216.6807 
 2497   0.0000       8.036222       218.6767 
 2498   0.0000       8.043820       218.8835 
 2499   0.0000       8.063049       219.4067 
 2500   0.0000       8.104881       220.5450 
 2501   0.0000       8.112892       220.7630 
 2502   0.0000       8.127923       221.1720 
 2503   0.0000       8.136402       221.4028 
 2504   0.0000       8.165879       222.2049 
 2505   0.0000       8.176324       222.4891 
 2506   0.0000       8.206071       223.2985 
 2507   0.0000       8.208120       223.3543 
 2508   0.0000       8.213578       223.5028 
 2509   0.0000       8.224516       223.8005 
 2510   0.0000       8.227065       223.8698 
 2511   0.0000       8.228853       223.9185 
 2512   0.0000       8.243791       224.3250 
 2513   0.0000       8.258491       224.7250 
 2514   0.0000       8.268127       224.9872 
 2515   0.0000       8.280508       225.3241 
 2516   0.0000       8.297031       225.7737 
 2517   0.0000       8.316104       226.2927 
 2518   0.0000       8.345651       227.0967 
 2519   0.0000       8.359432       227.4717 
 2520   0.0000       8.368769       227.7258 
 2521   0.0000       8.381908       228.0833 
 2522   0.0000       8.386723       228.2143 
 2523   0.0000       8.408836       228.8161 
 2524   0.0000       8.413173       228.9341 
 2525   0.0000       8.444214       229.7788 
 2526   0.0000       8.456297       230.1075 
 2527   0.0000      12.650860       344.2474 
 2528   0.0000      12.921391       351.6089 
 2529   0.0000      13.156922       358.0181 
 2530   0.0000      13.318650       362.4189 
 2531   0.0000      13.537589       368.3765 
 2532   0.0000      13.624654       370.7457 
 2533   0.0000      13.656775       371.6197 
 2534   0.0000      13.709848       373.0639 
 2535   0.0000      13.763552       374.5253 
 2536   0.0000      13.795009       375.3813 
 2537   0.0000      13.815382       375.9357 
 2538   0.0000      13.872900       377.5008 
 2539   0.0000      13.931009       379.0820 
 2540   0.0000      14.002723       381.0335 
 2541   0.0000      14.046515       382.2251 
 2542   0.0000      14.076788       383.0489 
 2543   0.0000      14.103710       383.7815 
 2544   0.0000      14.155649       385.1948 
 2545   0.0000      14.209800       386.6683 
 2546   0.0000      14.287718       388.7886 
 2547   0.0000      14.305843       389.2818 
 2548   0.0000      14.309383       389.3781 
 2549   0.0000      14.374522       391.1506 
 2550   0.0000      14.410098       392.1187 
 2551   0.0000      14.413188       392.2028 
 2552   0.0000      14.448099       393.1528 
 2553   0.0000      14.554340       396.0437 
 2554   0.0000      15.045333       409.4043 
 2555   0.0000      15.218047       414.1041 
 2556   0.0000      15.307540       416.5393 
 2557   0.0000      15.424655       419.7262 
 2558   0.0000      15.975147       434.7058 
 2559   0.0000      16.201149       440.8557 
 2560   0.0000      16.757389       455.9917 
 2561   0.0000      17.038231       463.6338 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.195956
   1 H :    0.209564
   2 H :    0.243282
   3 C :   -0.249932
   4 H :    0.208312
   5 H :    0.179254
   6 C :   -0.399245
   7 H :    0.246790
   8 H :    0.151446
   9 C :   -0.347429
  10 H :    0.234469
  11 H :    0.229467
  12 O :   -0.601953
  13 H :    0.321734
  14 O :   -0.499472
  15 H :    0.198662
  16 O :   -0.458920
  17 H :    0.279458
  18 H :    0.200263
  19 O :   -0.579869
  20 H :    0.251079
  21 H :    0.267162
  22 O :   -0.556115
  23 H :    0.314034
  24 H :    0.270340
  25 O :   -0.622248
  26 H :    0.333337
  27 H :    0.263452
  28 O :   -0.525767
  29 H :    0.231941
  30 H :    0.246512
  31 O :   -0.643743
  32 H :    0.299171
  33 H :    0.319367
  34 O :   -0.574780
  35 H :    0.261283
  36 H :    0.294729
  37 O :   -0.492725
  38 H :    0.220249
  39 H :    0.265110
  40 O :   -0.412250
  41 H :    0.228882
  42 H :    0.265908
  43 O :   -0.507594
  44 H :    0.233909
  45 H :    0.265524
  46 O :   -0.597984
  47 H :    0.286914
  48 H :    0.322490
  49 O :   -0.559705
  50 H :    0.270353
  51 H :    0.275968
  52 O :   -0.535729
  53 H :    0.280980
  54 H :    0.302755
  55 O :   -0.590413
  56 H :    0.269912
  57 H :    0.287829
  58 O :   -0.615225
  59 H :    0.340343
  60 H :    0.265993
  61 O :   -0.764703
  62 H :    0.307724
  63 H :    0.402619
  64 O :   -0.480070
  65 H :    0.221353
  66 H :    0.283947
  67 O :   -0.537140
  68 H :    0.269863
  69 H :    0.271223
  70 O :   -0.627287
  71 H :    0.295216
  72 H :    0.335129
  73 O :   -0.600666
  74 H :    0.336816
  75 H :    0.304779
  76 O :   -0.459779
  77 H :    0.201169
  78 H :    0.248217
  79 O :   -0.509499
  80 H :    0.249911
  81 H :    0.285276
  82 O :   -0.575433
  83 H :    0.335616
  84 H :    0.271386
  85 O :   -0.515716
  86 H :    0.274129
  87 H :    0.240510
  88 O :   -0.510180
  89 H :    0.272615
  90 H :    0.284565
  91 O :   -0.554367
  92 H :    0.263935
  93 H :    0.307371
  94 O :   -0.605423
  95 H :    0.282666
  96 H :    0.314722
  97 O :   -0.518132
  98 H :    0.243491
  99 H :    0.241686
 100 O :   -0.632561
 101 H :    0.368129
 102 H :    0.305721
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.675196
   1 H :    0.194899
   2 H :    0.138481
   3 C :   -0.342817
   4 H :    0.153330
   5 H :    0.164131
   6 C :   -0.373274
   7 H :    0.164918
   8 H :    0.187772
   9 C :   -0.619584
  10 H :    0.169810
  11 H :    0.151192
  12 O :    0.352822
  13 H :   -0.114608
  14 O :    0.300407
  15 H :    0.022646
  16 O :    0.359993
  17 H :   -0.166836
  18 H :   -0.126611
  19 O :    0.228067
  20 H :   -0.136732
  21 H :   -0.151200
  22 O :    0.225040
  23 H :   -0.070370
  24 H :   -0.078395
  25 O :    0.210200
  26 H :   -0.132853
  27 H :   -0.161716
  28 O :    0.251142
  29 H :   -0.161648
  30 H :   -0.181218
  31 O :    0.222665
  32 H :   -0.200009
  33 H :   -0.127985
  34 O :    0.220911
  35 H :   -0.167070
  36 H :   -0.100759
  37 O :    0.270190
  38 H :   -0.174200
  39 H :   -0.123085
  40 O :    0.381567
  41 H :   -0.120281
  42 H :   -0.055135
  43 O :    0.315727
  44 H :   -0.134025
  45 H :   -0.152698
  46 O :    0.188022
  47 H :   -0.090338
  48 H :   -0.110076
  49 O :    0.215556
  50 H :   -0.195410
  51 H :   -0.076661
  52 O :    0.306940
  53 H :   -0.119070
  54 H :   -0.076603
  55 O :    0.254194
  56 H :   -0.209597
  57 H :   -0.140081
  58 O :    0.267970
  59 H :   -0.113261
  60 H :   -0.155240
  61 O :    0.106906
  62 H :   -0.096000
  63 H :   -0.135710
  64 O :    0.313082
  65 H :   -0.144395
  66 H :   -0.093160
  67 O :    0.252272
  68 H :   -0.026594
  69 H :   -0.192758
  70 O :    0.193021
  71 H :   -0.053584
  72 H :   -0.138122
  73 O :    0.202911
  74 H :   -0.035901
  75 H :   -0.077890
  76 O :    0.223600
  77 H :   -0.068951
  78 H :   -0.142477
  79 O :    0.261629
  80 H :   -0.057660
  81 H :   -0.146088
  82 O :    0.256862
  83 H :   -0.105546
  84 H :   -0.063952
  85 O :    0.302839
  86 H :   -0.138995
  87 H :   -0.181643
  88 O :    0.256290
  89 H :   -0.086183
  90 H :   -0.069600
  91 O :    0.217548
  92 H :   -0.169419
  93 H :   -0.107612
  94 O :    0.151856
  95 H :   -0.093586
  96 H :   -0.076333
  97 O :    0.229749
  98 H :   -0.158484
  99 H :   -0.154873
 100 O :    0.160439
 101 H :   -0.006768
 102 H :   -0.090670
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.583011  s :     2.583011
      pz      :     0.915036  p :     2.535587
      px      :     0.879954
      py      :     0.740596
      dz2     :     0.251352  d :     1.070870
      dxz     :     0.118095
      dyz     :     0.256353
      dx2y2   :     0.257270
      dxy     :     0.187801
      f0      :     0.092277  f :     0.485728
      f+1     :     0.032593
      f-1     :     0.067162
      f+2     :     0.099773
      f-2     :     0.028248
      f+3     :     0.101924
      f-3     :     0.063750
  1 H s       :     0.653865  s :     0.653865
      pz      :     0.032704  p :     0.127669
      px      :     0.068150
      py      :     0.026815
      dz2     :     0.002547  d :     0.023567
      dxz     :     0.007447
      dyz     :     0.000390
      dx2y2   :     0.007274
      dxy     :     0.005909
  2 H s       :     0.680017  s :     0.680017
      pz      :     0.072101  p :     0.152990
      px      :     0.046666
      py      :     0.034223
      dz2     :     0.010195  d :     0.028513
      dxz     :     0.007966
      dyz     :     0.006507
      dx2y2   :     0.002559
      dxy     :     0.001285
  3 C s       :     2.566613  s :     2.566613
      pz      :     0.867472  p :     2.609940
      px      :     0.886247
      py      :     0.856221
      dz2     :     0.164607  d :     0.829913
      dxz     :     0.230436
      dyz     :     0.088288
      dx2y2   :     0.200276
      dxy     :     0.146306
      f0      :     0.056950  f :     0.336350
      f+1     :     0.051966
      f-1     :     0.029495
      f+2     :     0.063207
      f-2     :     0.035905
      f+3     :     0.046177
      f-3     :     0.052650
  4 H s       :     0.650062  s :     0.650062
      pz      :     0.065328  p :     0.164953
      px      :     0.054107
      py      :     0.045518
      dz2     :     0.009550  d :     0.031655
      dxz     :     0.007458
      dyz     :     0.005581
      dx2y2   :     0.005340
      dxy     :     0.003725
  5 H s       :     0.653858  s :     0.653858
      pz      :     0.042390  p :     0.152743
      px      :     0.038017
      py      :     0.072336
      dz2     :     0.002867  d :     0.029268
      dxz     :     0.000551
      dyz     :     0.009385
      dx2y2   :     0.008117
      dxy     :     0.008348
  6 C s       :     2.571097  s :     2.571097
      pz      :     0.872366  p :     2.607065
      px      :     0.883132
      py      :     0.851567
      dz2     :     0.177222  d :     0.845515
      dxz     :     0.183480
      dyz     :     0.081528
      dx2y2   :     0.241096
      dxy     :     0.162189
      f0      :     0.043064  f :     0.349597
      f+1     :     0.063378
      f-1     :     0.024446
      f+2     :     0.061053
      f-2     :     0.034598
      f+3     :     0.065060
      f-3     :     0.057999
  7 H s       :     0.645355  s :     0.645355
      pz      :     0.072577  p :     0.160075
      px      :     0.042435
      py      :     0.045063
      dz2     :     0.010311  d :     0.029652
      dxz     :     0.008131
      dyz     :     0.007686
      dx2y2   :     0.002353
      dxy     :     0.001171
  8 H s       :     0.643749  s :     0.643749
      pz      :     0.038146  p :     0.141703
      px      :     0.035245
      py      :     0.068311
      dz2     :     0.002439  d :     0.026775
      dxz     :     0.000368
      dyz     :     0.008641
      dx2y2   :     0.007704
      dxy     :     0.007623
  9 C s       :     2.571518  s :     2.571518
      pz      :     0.766313  p :     2.514911
      px      :     0.893645
      py      :     0.854954
      dz2     :     0.310559  d :     1.038241
      dxz     :     0.238723
      dyz     :     0.183900
      dx2y2   :     0.224208
      dxy     :     0.080850
      f0      :     0.120885  f :     0.494913
      f+1     :     0.103069
      f-1     :     0.083809
      f+2     :     0.061509
      f-2     :     0.063816
      f+3     :     0.037160
      f-3     :     0.024665
 10 H s       :     0.667538  s :     0.667538
      pz      :     0.030213  p :     0.136396
      px      :     0.035690
      py      :     0.070493
      dz2     :     0.002839  d :     0.026256
      dxz     :     0.000732
      dyz     :     0.006735
      dx2y2   :     0.008255
      dxy     :     0.007696
 11 H s       :     0.672014  s :     0.672014
      pz      :     0.039409  p :     0.148290
      px      :     0.071355
      py      :     0.037526
      dz2     :     0.004233  d :     0.028504
      dxz     :     0.007764
      dyz     :     0.001071
      dx2y2   :     0.008184
      dxy     :     0.007251
 12 O s       :     3.062657  s :     3.062657
      pz      :     1.342613  p :     4.136382
      px      :     1.468988
      py      :     1.324781
      dz2     :     0.110342  d :     0.364782
      dxz     :     0.091788
      dyz     :     0.087646
      dx2y2   :     0.036308
      dxy     :     0.038699
      f0      :     0.020521  f :     0.083357
      f+1     :     0.021053
      f-1     :     0.017464
      f+2     :     0.010587
      f-2     :     0.007190
      f+3     :     0.004611
      f-3     :     0.001929
 13 H s       :     0.552463  s :     0.552463
      pz      :     0.078092  p :     0.460150
      px      :     0.154576
      py      :     0.227482
      dz2     :     0.009477  d :     0.101995
      dxz     :     0.007935
      dyz     :     0.021242
      dx2y2   :     0.034234
      dxy     :     0.029107
 14 O s       :     3.109501  s :     3.109501
      pz      :     1.514210  p :     4.164488
      px      :     1.330382
      py      :     1.319897
      dz2     :     0.046381  d :     0.347867
      dxz     :     0.019877
      dyz     :     0.085863
      dx2y2   :     0.073368
      dxy     :     0.122378
      f0      :     0.009118  f :     0.077737
      f+1     :     0.004506
      f-1     :     0.009396
      f+2     :     0.013908
      f-2     :     0.003026
      f+3     :     0.023725
      f-3     :     0.014059
 15 H s       :     0.561782  s :     0.561782
      pz      :     0.091462  p :     0.323322
      px      :     0.158337
      py      :     0.073523
      dz2     :     0.009146  d :     0.092250
      dxz     :     0.026748
      dyz     :     0.004776
      dx2y2   :     0.028255
      dxy     :     0.023325
 16 O s       :     3.144704  s :     3.144704
      pz      :     1.408012  p :     4.367130
      px      :     1.456035
      py      :     1.503083
      dz2     :     0.015190  d :     0.108551
      dxz     :     0.039761
      dyz     :     0.022143
      dx2y2   :     0.011953
      dxy     :     0.019504
      f0      :     0.002190  f :     0.019623
      f+1     :     0.003673
      f-1     :     0.002657
      f+2     :     0.002910
      f-2     :     0.003813
      f+3     :     0.003595
      f-3     :     0.000785
 17 H s       :     0.600075  s :     0.600075
      pz      :     0.203997  p :     0.460302
      px      :     0.135941
      py      :     0.120364
      dz2     :     0.034434  d :     0.106459
      dxz     :     0.023916
      dyz     :     0.025134
      dx2y2   :     0.010175
      dxy     :     0.012800
 18 H s       :     0.628724  s :     0.628724
      pz      :     0.103820  p :     0.393314
      px      :     0.121909
      py      :     0.167585
      dz2     :     0.016997  d :     0.104573
      dxz     :     0.012032
      dyz     :     0.020661
      dx2y2   :     0.030055
      dxy     :     0.024828
 19 O s       :     3.199279  s :     3.199279
      pz      :     1.335079  p :     4.463124
      px      :     1.598031
      py      :     1.530013
      dz2     :     0.018244  d :     0.091267
      dxz     :     0.015615
      dyz     :     0.038788
      dx2y2   :     0.007914
      dxy     :     0.010705
      f0      :     0.002484  f :     0.018263
      f+1     :     0.000630
      f-1     :     0.006519
      f+2     :     0.003204
      f-2     :     0.003603
      f+3     :     0.001364
      f-3     :     0.000460
 20 H s       :     0.615475  s :     0.615475
      pz      :     0.128481  p :     0.420768
      px      :     0.139125
      py      :     0.153161
      dz2     :     0.022146  d :     0.100489
      dxz     :     0.015539
      dyz     :     0.021723
      dx2y2   :     0.021819
      dxy     :     0.019261
 21 H s       :     0.613382  s :     0.613382
      pz      :     0.180422  p :     0.439985
      px      :     0.112317
      py      :     0.147246
      dz2     :     0.027277  d :     0.097833
      dxz     :     0.025992
      dyz     :     0.029215
      dx2y2   :     0.007144
      dxy     :     0.008204
 22 O s       :     3.206570  s :     3.206570
      pz      :     1.354288  p :     4.425494
      px      :     1.619306
      py      :     1.451900
      dz2     :     0.038919  d :     0.119628
      dxz     :     0.015293
      dyz     :     0.020688
      dx2y2   :     0.017001
      dxy     :     0.027727
      f0      :     0.008799  f :     0.023268
      f+1     :     0.000826
      f-1     :     0.003442
      f+2     :     0.002438
      f-2     :     0.002145
      f+3     :     0.001663
      f-3     :     0.003954
 23 H s       :     0.599773  s :     0.599773
      pz      :     0.194760  p :     0.380205
      px      :     0.100771
      py      :     0.084673
      dz2     :     0.030663  d :     0.090392
      dxz     :     0.030654
      dyz     :     0.028086
      dx2y2   :     0.000331
      dxy     :     0.000658
 24 H s       :     0.609780  s :     0.609780
      pz      :     0.084245  p :     0.374407
      px      :     0.106247
      py      :     0.183916
      dz2     :     0.014700  d :     0.094208
      dxz     :     0.005304
      dyz     :     0.021530
      dx2y2   :     0.024284
      dxy     :     0.028390
 25 O s       :     3.195214  s :     3.195214
      pz      :     1.534282  p :     4.469851
      px      :     1.425388
      py      :     1.510181
      dz2     :     0.010235  d :     0.106647
      dxz     :     0.031191
      dyz     :     0.028786
      dx2y2   :     0.014649
      dxy     :     0.021787
      f0      :     0.002847  f :     0.018087
      f+1     :     0.001852
      f-1     :     0.001267
      f+2     :     0.003135
      f-2     :     0.005710
      f+3     :     0.002004
      f-3     :     0.001273
 26 H s       :     0.595616  s :     0.595616
      pz      :     0.158033  p :     0.445950
      px      :     0.174313
      py      :     0.113603
      dz2     :     0.016540  d :     0.091288
      dxz     :     0.024167
      dyz     :     0.012174
      dx2y2   :     0.020879
      dxy     :     0.017527
 27 H s       :     0.615283  s :     0.615283
      pz      :     0.144852  p :     0.447316
      px      :     0.120286
      py      :     0.182179
      dz2     :     0.018268  d :     0.099116
      dxz     :     0.016243
      dyz     :     0.021669
      dx2y2   :     0.025527
      dxy     :     0.017410
 28 O s       :     3.180666  s :     3.180666
      pz      :     1.427312  p :     4.433847
      px      :     1.520520
      py      :     1.486016
      dz2     :     0.031718  d :     0.113990
      dxz     :     0.022843
      dyz     :     0.018910
      dx2y2   :     0.015073
      dxy     :     0.025445
      f0      :     0.005186  f :     0.020355
      f+1     :     0.004130
      f-1     :     0.003681
      f+2     :     0.001409
      f-2     :     0.000839
      f+3     :     0.003793
      f-3     :     0.001316
 29 H s       :     0.595954  s :     0.595954
      pz      :     0.234794  p :     0.464764
      px      :     0.113101
      py      :     0.116868
      dz2     :     0.035316  d :     0.100930
      dxz     :     0.027650
      dyz     :     0.028772
      dx2y2   :     0.004884
      dxy     :     0.004308
 30 H s       :     0.619387  s :     0.619387
      pz      :     0.099053  p :     0.458754
      px      :     0.151035
      py      :     0.208667
      dz2     :     0.008198  d :     0.103077
      dxz     :     0.011236
      dyz     :     0.021397
      dx2y2   :     0.036324
      dxy     :     0.025922
 31 O s       :     3.182900  s :     3.182900
      pz      :     1.422319  p :     4.488622
      px      :     1.579765
      py      :     1.486538
      dz2     :     0.032608  d :     0.089348
      dxz     :     0.007373
      dyz     :     0.019711
      dx2y2   :     0.011680
      dxy     :     0.017977
      f0      :     0.004900  f :     0.016465
      f+1     :     0.002074
      f-1     :     0.002495
      f+2     :     0.000314
      f-2     :     0.002170
      f+3     :     0.003608
      f-3     :     0.000905
 32 H s       :     0.623647  s :     0.623647
      pz      :     0.112340  p :     0.470379
      px      :     0.158073
      py      :     0.199966
      dz2     :     0.013891  d :     0.105984
      dxz     :     0.010823
      dyz     :     0.020573
      dx2y2   :     0.033756
      dxy     :     0.026941
 33 H s       :     0.605462  s :     0.605462
      pz      :     0.235446  p :     0.432288
      px      :     0.100660
      py      :     0.096181
      dz2     :     0.032755  d :     0.090235
      dxz     :     0.026981
      dyz     :     0.024340
      dx2y2   :     0.002764
      dxy     :     0.003395
 34 O s       :     3.199472  s :     3.199472
      pz      :     1.613029  p :     4.479320
      px      :     1.336308
      py      :     1.529982
      dz2     :     0.009430  d :     0.081663
      dxz     :     0.014751
      dyz     :     0.010555
      dx2y2   :     0.025452
      dxy     :     0.021475
      f0      :     0.001172  f :     0.018635
      f+1     :     0.002043
      f-1     :     0.001352
      f+2     :     0.002351
      f-2     :     0.002724
      f+3     :     0.004539
      f-3     :     0.004453
 35 H s       :     0.605263  s :     0.605263
      pz      :     0.114285  p :     0.460730
      px      :     0.227358
      py      :     0.119088
      dz2     :     0.008439  d :     0.101076
      dxz     :     0.032773
      dyz     :     0.003028
      dx2y2   :     0.023621
      dxy     :     0.033214
 36 H s       :     0.617512  s :     0.617512
      pz      :     0.129685  p :     0.382376
      px      :     0.093384
      py      :     0.159307
      dz2     :     0.018529  d :     0.100872
      dxz     :     0.011414
      dyz     :     0.023742
      dx2y2   :     0.027606
      dxy     :     0.019582
 37 O s       :     3.178055  s :     3.178055
      pz      :     1.642575  p :     4.467280
      px      :     1.458324
      py      :     1.366382
      dz2     :     0.008627  d :     0.066633
      dxz     :     0.004637
      dyz     :     0.006446
      dx2y2   :     0.035757
      dxy     :     0.011166
      f0      :     0.001272  f :     0.017842
      f+1     :     0.001082
      f-1     :     0.002197
      f+2     :     0.001569
      f-2     :     0.000396
      f+3     :     0.004816
      f-3     :     0.006511
 38 H s       :     0.629894  s :     0.629894
      pz      :     0.129343  p :     0.433926
      px      :     0.107679
      py      :     0.196904
      dz2     :     0.008627  d :     0.110380
      dxz     :     0.000322
      dyz     :     0.041446
      dx2y2   :     0.024315
      dxy     :     0.035670
 39 H s       :     0.623753  s :     0.623753
      pz      :     0.126523  p :     0.393423
      px      :     0.176230
      py      :     0.090670
      dz2     :     0.012101  d :     0.105909
      dxz     :     0.033532
      dyz     :     0.004508
      dx2y2   :     0.030289
      dxy     :     0.025479
 40 O s       :     3.152372  s :     3.152372
      pz      :     1.451040  p :     4.322081
      px      :     1.491491
      py      :     1.379550
      dz2     :     0.038142  d :     0.119187
      dxz     :     0.011372
      dyz     :     0.017091
      dx2y2   :     0.007637
      dxy     :     0.044946
      f0      :     0.002650  f :     0.024793
      f+1     :     0.004118
      f-1     :     0.007667
      f+2     :     0.001190
      f-2     :     0.001748
      f+3     :     0.005147
      f-3     :     0.002273
 41 H s       :     0.618498  s :     0.618498
      pz      :     0.175069  p :     0.392272
      px      :     0.108105
      py      :     0.109098
      dz2     :     0.037881  d :     0.109511
      dxz     :     0.028077
      dyz     :     0.026192
      dx2y2   :     0.007378
      dxy     :     0.009983
 42 H s       :     0.597732  s :     0.597732
      pz      :     0.092710  p :     0.357847
      px      :     0.135724
      py      :     0.129413
      dz2     :     0.008072  d :     0.099556
      dxz     :     0.014362
      dyz     :     0.018211
      dx2y2   :     0.033724
      dxy     :     0.025187
 43 O s       :     3.175395  s :     3.175395
      pz      :     1.486215  p :     4.406287
      px      :     1.378649
      py      :     1.541422
      dz2     :     0.015867  d :     0.082322
      dxz     :     0.018904
      dyz     :     0.016569
      dx2y2   :     0.013209
      dxy     :     0.017772
      f0      :     0.003674  f :     0.020270
      f+1     :     0.004172
      f-1     :     0.003293
      f+2     :     0.002316
      f-2     :     0.003281
      f+3     :     0.002219
      f-3     :     0.001315
 44 H s       :     0.612485  s :     0.612485
      pz      :     0.195151  p :     0.420179
      px      :     0.103267
      py      :     0.121760
      dz2     :     0.034301  d :     0.101361
      dxz     :     0.022091
      dyz     :     0.026442
      dx2y2   :     0.010286
      dxy     :     0.008242
 45 H s       :     0.627583  s :     0.627583
      pz      :     0.131442  p :     0.413185
      px      :     0.156685
      py      :     0.125057
      dz2     :     0.013332  d :     0.111931
      dxz     :     0.032158
      dyz     :     0.009414
      dx2y2   :     0.028059
      dxy     :     0.028968
 46 O s       :     3.211291  s :     3.211291
      pz      :     1.281661  p :     4.487887
      px      :     1.555319
      py      :     1.650907
      dz2     :     0.026979  d :     0.094707
      dxz     :     0.036239
      dyz     :     0.007042
      dx2y2   :     0.009884
      dxy     :     0.014563
      f0      :     0.002100  f :     0.018093
      f+1     :     0.006554
      f-1     :     0.002083
      f+2     :     0.003420
      f-2     :     0.001433
      f+3     :     0.002136
      f-3     :     0.000367
 47 H s       :     0.616575  s :     0.616575
      pz      :     0.120306  p :     0.382273
      px      :     0.155220
      py      :     0.106746
      dz2     :     0.021493  d :     0.091491
      dxz     :     0.024413
      dyz     :     0.017623
      dx2y2   :     0.013084
      dxy     :     0.014878
 48 H s       :     0.605243  s :     0.605243
      pz      :     0.193664  p :     0.414439
      px      :     0.116523
      py      :     0.104252
      dz2     :     0.026247  d :     0.090394
      dxz     :     0.028504
      dyz     :     0.027452
      dx2y2   :     0.003695
      dxy     :     0.004495
 49 O s       :     3.201347  s :     3.201347
      pz      :     1.360136  p :     4.502998
      px      :     1.486338
      py      :     1.656524
      dz2     :     0.019298  d :     0.063305
      dxz     :     0.020724
      dyz     :     0.006784
      dx2y2   :     0.015084
      dxy     :     0.001416
      f0      :     0.004643  f :     0.016794
      f+1     :     0.001977
      f-1     :     0.003189
      f+2     :     0.003401
      f-2     :     0.000627
      f+3     :     0.002444
      f-3     :     0.000514
 50 H s       :     0.635762  s :     0.635762
      pz      :     0.113336  p :     0.453969
      px      :     0.216429
      py      :     0.124205
      dz2     :     0.018283  d :     0.105679
      dxz     :     0.024902
      dyz     :     0.006960
      dx2y2   :     0.023560
      dxy     :     0.031974
 51 H s       :     0.620488  s :     0.620488
      pz      :     0.153167  p :     0.361470
      px      :     0.090814
      py      :     0.117488
      dz2     :     0.030651  d :     0.094704
      dxz     :     0.027075
      dyz     :     0.030515
      dx2y2   :     0.003429
      dxy     :     0.003033
 52 O s       :     3.170813  s :     3.170813
      pz      :     1.490422  p :     4.402437
      px      :     1.370258
      py      :     1.541757
      dz2     :     0.011963  d :     0.098875
      dxz     :     0.021587
      dyz     :     0.035750
      dx2y2   :     0.016111
      dxy     :     0.013463
      f0      :     0.001635  f :     0.020935
      f+1     :     0.002967
      f-1     :     0.004062
      f+2     :     0.004069
      f-2     :     0.004074
      f+3     :     0.003243
      f-3     :     0.000885
 53 H s       :     0.625871  s :     0.625871
      pz      :     0.153625  p :     0.388484
      px      :     0.097007
      py      :     0.137852
      dz2     :     0.029648  d :     0.104715
      dxz     :     0.018913
      dyz     :     0.024490
      dx2y2   :     0.018789
      dxy     :     0.012874
 54 H s       :     0.613143  s :     0.613143
      pz      :     0.104832  p :     0.365795
      px      :     0.158920
      py      :     0.102043
      dz2     :     0.009549  d :     0.097666
      dxz     :     0.029964
      dyz     :     0.004537
      dx2y2   :     0.025769
      dxy     :     0.027847
 55 O s       :     3.177810  s :     3.177810
      pz      :     1.546642  p :     4.478982
      px      :     1.580332
      py      :     1.352008
      dz2     :     0.008164  d :     0.071701
      dxz     :     0.015441
      dyz     :     0.012222
      dx2y2   :     0.016075
      dxy     :     0.019798
      f0      :     0.000451  f :     0.017313
      f+1     :     0.002308
      f-1     :     0.003002
      f+2     :     0.001229
      f-2     :     0.003965
      f+3     :     0.004379
      f-3     :     0.001979
 56 H s       :     0.617318  s :     0.617318
      pz      :     0.170372  p :     0.485577
      px      :     0.196404
      py      :     0.118801
      dz2     :     0.030314  d :     0.106702
      dxz     :     0.022737
      dyz     :     0.015970
      dx2y2   :     0.020821
      dxy     :     0.016860
 57 H s       :     0.630184  s :     0.630184
      pz      :     0.111205  p :     0.401877
      px      :     0.130314
      py      :     0.160358
      dz2     :     0.009332  d :     0.108021
      dxz     :     0.004577
      dyz     :     0.032220
      dx2y2   :     0.027922
      dxy     :     0.033970
 58 O s       :     3.179828  s :     3.179828
      pz      :     1.590646  p :     4.451798
      px      :     1.481685
      py      :     1.379467
      dz2     :     0.010849  d :     0.084356
      dxz     :     0.017902
      dyz     :     0.010104
      dx2y2   :     0.028267
      dxy     :     0.017234
      f0      :     0.001610  f :     0.016047
      f+1     :     0.000752
      f-1     :     0.001115
      f+2     :     0.003917
      f-2     :     0.002539
      f+3     :     0.001134
      f-3     :     0.004982
 59 H s       :     0.589108  s :     0.589108
      pz      :     0.131777  p :     0.429941
      px      :     0.195874
      py      :     0.102291
      dz2     :     0.015652  d :     0.094211
      dxz     :     0.025180
      dyz     :     0.008698
      dx2y2   :     0.025635
      dxy     :     0.019047
 60 H s       :     0.641499  s :     0.641499
      pz      :     0.127468  p :     0.405686
      px      :     0.103250
      py      :     0.174968
      dz2     :     0.011885  d :     0.108055
      dxz     :     0.002701
      dyz     :     0.035997
      dx2y2   :     0.026643
      dxy     :     0.030829
 61 O s       :     3.250249  s :     3.250249
      pz      :     1.443331  p :     4.532825
      px      :     1.529018
      py      :     1.560477
      dz2     :     0.014289  d :     0.091717
      dxz     :     0.016065
      dyz     :     0.030189
      dx2y2   :     0.008744
      dxy     :     0.022430
      f0      :     0.002156  f :     0.018303
      f+1     :     0.000704
      f-1     :     0.004887
      f+2     :     0.001589
      f-2     :     0.004915
      f+3     :     0.001288
      f-3     :     0.002764
 62 H s       :     0.604999  s :     0.604999
      pz      :     0.099462  p :     0.405029
      px      :     0.150580
      py      :     0.154986
      dz2     :     0.014310  d :     0.085972
      dxz     :     0.015497
      dyz     :     0.012440
      dx2y2   :     0.022991
      dxy     :     0.020733
 63 H s       :     0.561815  s :     0.561815
      pz      :     0.230810  p :     0.484440
      px      :     0.097633
      py      :     0.155997
      dz2     :     0.026675  d :     0.089455
      dxz     :     0.018630
      dyz     :     0.026461
      dx2y2   :     0.008813
      dxy     :     0.008876
 64 O s       :     3.168148  s :     3.168148
      pz      :     1.429291  p :     4.408669
      px      :     1.482421
      py      :     1.496957
      dz2     :     0.003707  d :     0.092816
      dxz     :     0.022047
      dyz     :     0.033680
      dx2y2   :     0.022249
      dxy     :     0.011133
      f0      :     0.002281  f :     0.017285
      f+1     :     0.000690
      f-1     :     0.002344
      f+2     :     0.005775
      f-2     :     0.001789
      f+3     :     0.002783
      f-3     :     0.001622
 65 H s       :     0.639198  s :     0.639198
      pz      :     0.115913  p :     0.398501
      px      :     0.177709
      py      :     0.104879
      dz2     :     0.021357  d :     0.106695
      dxz     :     0.026820
      dyz     :     0.009670
      dx2y2   :     0.023918
      dxy     :     0.024929
 66 H s       :     0.620939  s :     0.620939
      pz      :     0.129266  p :     0.372078
      px      :     0.093588
      py      :     0.149224
      dz2     :     0.027118  d :     0.100144
      dxz     :     0.015776
      dyz     :     0.024489
      dx2y2   :     0.016379
      dxy     :     0.016381
 67 O s       :     3.193781  s :     3.193781
      pz      :     1.537235  p :     4.447254
      px      :     1.306603
      py      :     1.603415
      dz2     :     0.021597  d :     0.088498
      dxz     :     0.021219
      dyz     :     0.015671
      dx2y2   :     0.018860
      dxy     :     0.011151
      f0      :     0.003035  f :     0.018196
      f+1     :     0.001614
      f-1     :     0.001940
      f+2     :     0.003506
      f-2     :     0.003889
      f+3     :     0.003568
      f-3     :     0.000643
 68 H s       :     0.611739  s :     0.611739
      pz      :     0.094344  p :     0.329033
      px      :     0.143878
      py      :     0.090810
      dz2     :     0.009042  d :     0.085822
      dxz     :     0.027954
      dyz     :     0.001642
      dx2y2   :     0.021016
      dxy     :     0.026168
 69 H s       :     0.632976  s :     0.632976
      pz      :     0.174176  p :     0.451984
      px      :     0.122385
      py      :     0.155422
      dz2     :     0.026213  d :     0.107798
      dxz     :     0.019283
      dyz     :     0.021140
      dx2y2   :     0.023573
      dxy     :     0.017590
 70 O s       :     3.224357  s :     3.224357
      pz      :     1.599427  p :     4.470972
      px      :     1.514093
      py      :     1.357453
      dz2     :     0.013245  d :     0.091767
      dxz     :     0.025080
      dyz     :     0.008321
      dx2y2   :     0.036869
      dxy     :     0.008252
      f0      :     0.001259  f :     0.019883
      f+1     :     0.003008
      f-1     :     0.001945
      f+2     :     0.004735
      f-2     :     0.002255
      f+3     :     0.001616
      f-3     :     0.005063
 71 H s       :     0.608768  s :     0.608768
      pz      :     0.101854  p :     0.351861
      px      :     0.091439
      py      :     0.158569
      dz2     :     0.009051  d :     0.092955
      dxz     :     0.000764
      dyz     :     0.030856
      dx2y2   :     0.023169
      dxy     :     0.029114
 72 H s       :     0.595456  s :     0.595456
      pz      :     0.178987  p :     0.449595
      px      :     0.185769
      py      :     0.084839
      dz2     :     0.023952  d :     0.093072
      dxz     :     0.023916
      dyz     :     0.012496
      dx2y2   :     0.018925
      dxy     :     0.013782
 73 O s       :     3.221678  s :     3.221678
      pz      :     1.459713  p :     4.488835
      px      :     1.502065
      py      :     1.527057
      dz2     :     0.023060  d :     0.070263
      dxz     :     0.017694
      dyz     :     0.008229
      dx2y2   :     0.002508
      dxy     :     0.018772
      f0      :     0.002765  f :     0.016312
      f+1     :     0.005098
      f-1     :     0.002660
      f+2     :     0.000900
      f-2     :     0.000650
      f+3     :     0.003031
      f-3     :     0.001208
 74 H s       :     0.603328  s :     0.603328
      pz      :     0.162470  p :     0.343580
      px      :     0.096482
      py      :     0.084628
      dz2     :     0.031970  d :     0.088993
      dxz     :     0.024657
      dyz     :     0.021446
      dx2y2   :     0.005519
      dxy     :     0.005401
 75 H s       :     0.620120  s :     0.620120
      pz      :     0.085771  p :     0.362746
      px      :     0.127038
      py      :     0.149937
      dz2     :     0.008132  d :     0.095024
      dxz     :     0.012487
      dyz     :     0.015926
      dx2y2   :     0.033624
      dxy     :     0.024856
 76 O s       :     3.225442  s :     3.225442
      pz      :     1.460094  p :     4.450876
      px      :     1.367163
      py      :     1.623619
      dz2     :     0.016698  d :     0.081028
      dxz     :     0.033935
      dyz     :     0.005993
      dx2y2   :     0.013486
      dxy     :     0.010915
      f0      :     0.003753  f :     0.019055
      f+1     :     0.006890
      f-1     :     0.000298
      f+2     :     0.002768
      f-2     :     0.002480
      f+3     :     0.000730
      f-3     :     0.002135
 77 H s       :     0.618314  s :     0.618314
      pz      :     0.160615  p :     0.357791
      px      :     0.093350
      py      :     0.103827
      dz2     :     0.032485  d :     0.092846
      dxz     :     0.022188
      dyz     :     0.022807
      dx2y2   :     0.006918
      dxy     :     0.008448
 78 H s       :     0.613364  s :     0.613364
      pz      :     0.128767  p :     0.428987
      px      :     0.171721
      py      :     0.128498
      dz2     :     0.011714  d :     0.100126
      dxz     :     0.028104
      dyz     :     0.010092
      dx2y2   :     0.025398
      dxy     :     0.024819
 79 O s       :     3.186311  s :     3.186311
      pz      :     1.657106  p :     4.440066
      px      :     1.392987
      py      :     1.389973
      dz2     :     0.011586  d :     0.092057
      dxz     :     0.014322
      dyz     :     0.009657
      dx2y2   :     0.041771
      dxy     :     0.014720
      f0      :     0.001611  f :     0.019937
      f+1     :     0.002575
      f-1     :     0.001943
      f+2     :     0.000456
      f-2     :     0.001924
      f+3     :     0.005876
      f-3     :     0.005552
 80 H s       :     0.617509  s :     0.617509
      pz      :     0.104720  p :     0.347421
      px      :     0.075187
      py      :     0.167514
      dz2     :     0.008713  d :     0.092730
      dxz     :     0.001581
      dyz     :     0.030818
      dx2y2   :     0.028026
      dxy     :     0.023591
 81 H s       :     0.625584  s :     0.625584
      pz      :     0.116875  p :     0.418687
      px      :     0.215459
      py      :     0.086353
      dz2     :     0.008610  d :     0.101817
      dxz     :     0.037202
      dyz     :     0.000518
      dx2y2   :     0.027359
      dxy     :     0.028128
 82 O s       :     3.205545  s :     3.205545
      pz      :     1.559737  p :     4.440738
      px      :     1.393657
      py      :     1.487344
      dz2     :     0.008263  d :     0.078663
      dxz     :     0.012908
      dyz     :     0.022223
      dx2y2   :     0.012688
      dxy     :     0.022581
      f0      :     0.002116  f :     0.018192
      f+1     :     0.001377
      f-1     :     0.001043
      f+2     :     0.001913
      f-2     :     0.003925
      f+3     :     0.003922
      f-3     :     0.003897
 83 H s       :     0.617701  s :     0.617701
      pz      :     0.114995  p :     0.385124
      px      :     0.151468
      py      :     0.118661
      dz2     :     0.014968  d :     0.102722
      dxz     :     0.026040
      dyz     :     0.009432
      dx2y2   :     0.023704
      dxy     :     0.028577
 84 H s       :     0.618446  s :     0.618446
      pz      :     0.110477  p :     0.352506
      px      :     0.090247
      py      :     0.151782
      dz2     :     0.016605  d :     0.093000
      dxz     :     0.009877
      dyz     :     0.022125
      dx2y2   :     0.024154
      dxy     :     0.020240
 85 O s       :     3.183618  s :     3.183618
      pz      :     1.486972  p :     4.434178
      px      :     1.641253
      py      :     1.305954
      dz2     :     0.006624  d :     0.061003
      dxz     :     0.002149
      dyz     :     0.034387
      dx2y2   :     0.016120
      dxy     :     0.001723
      f0      :     0.002613  f :     0.018361
      f+1     :     0.000344
      f-1     :     0.007648
      f+2     :     0.006094
      f-2     :     0.000089
      f+3     :     0.000807
      f-3     :     0.000767
 86 H s       :     0.613262  s :     0.613262
      pz      :     0.146986  p :     0.421702
      px      :     0.121038
      py      :     0.153678
      dz2     :     0.019532  d :     0.104031
      dxz     :     0.011242
      dyz     :     0.029686
      dx2y2   :     0.017814
      dxy     :     0.025757
 87 H s       :     0.627299  s :     0.627299
      pz      :     0.182099  p :     0.436132
      px      :     0.135032
      py      :     0.119000
      dz2     :     0.038071  d :     0.118211
      dxz     :     0.029061
      dyz     :     0.024336
      dx2y2   :     0.012010
      dxy     :     0.014733
 88 O s       :     3.208306  s :     3.208306
      pz      :     1.358386  p :     4.416886
      px      :     1.572740
      py      :     1.485760
      dz2     :     0.032601  d :     0.097027
      dxz     :     0.011830
      dyz     :     0.013493
      dx2y2   :     0.014441
      dxy     :     0.024662
      f0      :     0.008386  f :     0.021492
      f+1     :     0.001336
      f-1     :     0.003312
      f+2     :     0.001089
      f-2     :     0.002035
      f+3     :     0.004539
      f-3     :     0.000795
 89 H s       :     0.616124  s :     0.616124
      pz      :     0.167371  p :     0.370629
      px      :     0.104045
      py      :     0.099214
      dz2     :     0.032249  d :     0.099429
      dxz     :     0.033793
      dyz     :     0.032699
      dx2y2   :     0.000356
      dxy     :     0.000332
 90 H s       :     0.608625  s :     0.608625
      pz      :     0.081481  p :     0.368352
      px      :     0.126628
      py      :     0.160243
      dz2     :     0.013331  d :     0.092623
      dxz     :     0.008776
      dyz     :     0.016528
      dx2y2   :     0.028940
      dxy     :     0.025049
 91 O s       :     3.193455  s :     3.193455
      pz      :     1.568418  p :     4.476729
      px      :     1.367001
      py      :     1.541310
      dz2     :     0.009350  d :     0.094388
      dxz     :     0.019683
      dyz     :     0.016479
      dx2y2   :     0.028632
      dxy     :     0.020243
      f0      :     0.001847  f :     0.017879
      f+1     :     0.002334
      f-1     :     0.001110
      f+2     :     0.002964
      f-2     :     0.002137
      f+3     :     0.004649
      f-3     :     0.002838
 92 H s       :     0.628900  s :     0.628900
      pz      :     0.131231  p :     0.437014
      px      :     0.100726
      py      :     0.205057
      dz2     :     0.019452  d :     0.103505
      dxz     :     0.009925
      dyz     :     0.026663
      dx2y2   :     0.026581
      dxy     :     0.020884
 93 H s       :     0.609621  s :     0.609621
      pz      :     0.105386  p :     0.404872
      px      :     0.191823
      py      :     0.107663
      dz2     :     0.011776  d :     0.093119
      dxz     :     0.026884
      dyz     :     0.003995
      dx2y2   :     0.022973
      dxy     :     0.027493
 94 O s       :     3.236296  s :     3.236296
      pz      :     1.586001  p :     4.534248
      px      :     1.406245
      py      :     1.542002
      dz2     :     0.003365  d :     0.060360
      dxz     :     0.012984
      dyz     :     0.013516
      dx2y2   :     0.002639
      dxy     :     0.027856
      f0      :     0.001740  f :     0.017240
      f+1     :     0.001740
      f-1     :     0.000719
      f+2     :     0.000381
      f-2     :     0.005334
      f+3     :     0.003590
      f-3     :     0.003735
 95 H s       :     0.619629  s :     0.619629
      pz      :     0.126142  p :     0.380185
      px      :     0.107759
      py      :     0.146284
      dz2     :     0.020010  d :     0.093772
      dxz     :     0.014809
      dyz     :     0.018989
      dx2y2   :     0.019935
      dxy     :     0.020028
 96 H s       :     0.614509  s :     0.614509
      pz      :     0.103465  p :     0.366066
      px      :     0.124981
      py      :     0.137620
      dz2     :     0.012392  d :     0.095758
      dxz     :     0.017954
      dyz     :     0.014208
      dx2y2   :     0.025688
      dxy     :     0.025515
 97 O s       :     3.190038  s :     3.190038
      pz      :     1.487487  p :     4.490588
      px      :     1.332000
      py      :     1.671100
      dz2     :     0.021186  d :     0.072148
      dxz     :     0.024574
      dyz     :     0.002858
      dx2y2   :     0.021614
      dxy     :     0.001916
      f0      :     0.003986  f :     0.017477
      f+1     :     0.006771
      f-1     :     0.000380
      f+2     :     0.002218
      f-2     :     0.000243
      f+3     :     0.002700
      f-3     :     0.001179
 98 H s       :     0.625877  s :     0.625877
      pz      :     0.206852  p :     0.429975
      px      :     0.102081
      py      :     0.121042
      dz2     :     0.034875  d :     0.102633
      dxz     :     0.023103
      dyz     :     0.029968
      dx2y2   :     0.006701
      dxy     :     0.007986
 99 H s       :     0.633529  s :     0.633529
      pz      :     0.111882  p :     0.416541
      px      :     0.182064
      py      :     0.122596
      dz2     :     0.008710  d :     0.104803
      dxz     :     0.034496
      dyz     :     0.001979
      dx2y2   :     0.023069
      dxy     :     0.036548
100 O s       :     3.241589  s :     3.241589
      pz      :     1.474827  p :     4.509331
      px      :     1.459477
      py      :     1.575026
      dz2     :     0.005354  d :     0.073130
      dxz     :     0.025440
      dyz     :     0.020377
      dx2y2   :     0.014225
      dxy     :     0.007735
      f0      :     0.002374  f :     0.015511
      f+1     :     0.001073
      f-1     :     0.001585
      f+2     :     0.003860
      f-2     :     0.002662
      f+3     :     0.001715
      f-3     :     0.002241
101 H s       :     0.599849  s :     0.599849
      pz      :     0.095646  p :     0.324379
      px      :     0.138667
      py      :     0.090066
      dz2     :     0.015707  d :     0.082540
      dxz     :     0.020415
      dyz     :     0.009293
      dx2y2   :     0.018496
      dxy     :     0.018630
102 H s       :     0.624746  s :     0.624746
      pz      :     0.127028  p :     0.370093
      px      :     0.091094
      py      :     0.151971
      dz2     :     0.024482  d :     0.095831
      dxz     :     0.012872
      dyz     :     0.025091
      dx2y2   :     0.017613
      dxy     :     0.015772
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 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      6.1960     6.0000    -0.1960     3.5339     3.5339    -0.0000
  1 H      0.7904     1.0000     0.2096     0.9584     0.9584    -0.0000
  2 H      0.7567     1.0000     0.2433     0.9028     0.9028    -0.0000
  3 C      6.2499     6.0000    -0.2499     3.5776     3.5776    -0.0000
  4 H      0.7917     1.0000     0.2083     0.9711     0.9711    -0.0000
  5 H      0.8207     1.0000     0.1793     0.9528     0.9528    -0.0000
  6 C      6.3992     6.0000    -0.3992     3.5521     3.5521     0.0000
  7 H      0.7532     1.0000     0.2468     0.9247     0.9247     0.0000
  8 H      0.8486     1.0000     0.1514     0.9732     0.9732     0.0000
  9 C      6.3474     6.0000    -0.3474     3.7039     3.7039    -0.0000
 10 H      0.7655     1.0000     0.2345     0.9004     0.9004    -0.0000
 11 H      0.7705     1.0000     0.2295     0.9602     0.9602     0.0000
 12 O      8.6020     8.0000    -0.6020     1.8541     1.8541    -0.0000
 13 H      0.6783     1.0000     0.3217     0.8778     0.8778    -0.0000
 14 O      8.4995     8.0000    -0.4995     1.7954     1.7954     0.0000
 15 H      0.8013     1.0000     0.1987     1.0163     1.0163    -0.0000
 16 O      8.4589     8.0000    -0.4589     2.0267     2.0267    -0.0000
 17 H      0.7205     1.0000     0.2795     0.9479     0.9479    -0.0000
 18 H      0.7997     1.0000     0.2003     1.0283     1.0283    -0.0000
 19 O      8.5799     8.0000    -0.5799     2.0040     2.0040    -0.0000
 20 H      0.7489     1.0000     0.2511     0.9811     0.9811     0.0000
 21 H      0.7328     1.0000     0.2672     0.9576     0.9576    -0.0000
 22 O      8.5561     8.0000    -0.5561     2.0406     2.0406     0.0000
 23 H      0.6860     1.0000     0.3140     0.9327     0.9327     0.0000
 24 H      0.7297     1.0000     0.2703     0.9685     0.9685    -0.0000
 25 O      8.6222     8.0000    -0.6222     1.9212     1.9212     0.0000
 26 H      0.6667     1.0000     0.3333     0.9177     0.9177     0.0000
 27 H      0.7365     1.0000     0.2635     0.9587     0.9587     0.0000
 28 O      8.5258     8.0000    -0.5258     1.9492     1.9492    -0.0000
 29 H      0.7681     1.0000     0.2319     1.0181     1.0181    -0.0000
 30 H      0.7535     1.0000     0.2465     0.9917     0.9917     0.0000
 31 O      8.6437     8.0000    -0.6437     1.8961     1.8961     0.0000
 32 H      0.7008     1.0000     0.2992     0.9214     0.9214     0.0000
 33 H      0.6806     1.0000     0.3194     0.9245     0.9245     0.0000
 34 O      8.5748     8.0000    -0.5748     1.9605     1.9605    -0.0000
 35 H      0.7387     1.0000     0.2613     1.0131     1.0131    -0.0000
 36 H      0.7053     1.0000     0.2947     0.9605     0.9605    -0.0000
 37 O      8.4927     8.0000    -0.4927     1.9005     1.9005    -0.0000
 38 H      0.7798     1.0000     0.2202     1.0054     1.0054    -0.0000
 39 H      0.7349     1.0000     0.2651     0.9586     0.9586    -0.0000
 40 O      8.4122     8.0000    -0.4122     2.0189     2.0189    -0.0000
 41 H      0.7711     1.0000     0.2289     0.9864     0.9864    -0.0000
 42 H      0.7341     1.0000     0.2659     0.9641     0.9641    -0.0000
 43 O      8.5076     8.0000    -0.5076     1.8905     1.8905     0.0000
 44 H      0.7661     1.0000     0.2339     0.9744     0.9744     0.0000
 45 H      0.7345     1.0000     0.2655     0.9634     0.9634     0.0000
 46 O      8.5980     8.0000    -0.5980     1.8933     1.8933    -0.0000
 47 H      0.7131     1.0000     0.2869     0.9716     0.9716    -0.0000
 48 H      0.6775     1.0000     0.3225     0.9336     0.9336    -0.0000
 49 O      8.5597     8.0000    -0.5597     1.8396     1.8396    -0.0000
 50 H      0.7296     1.0000     0.2704     0.9510     0.9510    -0.0000
 51 H      0.7240     1.0000     0.2760     0.9506     0.9506     0.0000
 52 O      8.5357     8.0000    -0.5357     1.9413     1.9413    -0.0000
 53 H      0.7190     1.0000     0.2810     0.9477     0.9477    -0.0000
 54 H      0.6972     1.0000     0.3028     0.9510     0.9510     0.0000
 55 O      8.5904     8.0000    -0.5904     1.8287     1.8287    -0.0000
 56 H      0.7301     1.0000     0.2699     0.9676     0.9676    -0.0000
 57 H      0.7122     1.0000     0.2878     0.9466     0.9466    -0.0000
 58 O      8.6152     8.0000    -0.6152     1.9194     1.9194     0.0000
 59 H      0.6597     1.0000     0.3403     0.9314     0.9314    -0.0000
 60 H      0.7340     1.0000     0.2660     0.9851     0.9851     0.0000
 61 O      8.7647     8.0000    -0.7647     1.7383     1.7383    -0.0000
 62 H      0.6923     1.0000     0.3077     0.9111     0.9111    -0.0000
 63 H      0.5974     1.0000     0.4026     0.8791     0.8791    -0.0000
 64 O      8.4801     8.0000    -0.4801     1.9124     1.9124     0.0000
 65 H      0.7786     1.0000     0.2214     1.0149     1.0149    -0.0000
 66 H      0.7161     1.0000     0.2839     0.9455     0.9455     0.0000
 67 O      8.5371     8.0000    -0.5371     1.8767     1.8767    -0.0000
 68 H      0.7301     1.0000     0.2699     0.9555     0.9555    -0.0000
 69 H      0.7288     1.0000     0.2712     0.9641     0.9641    -0.0000
 70 O      8.6273     8.0000    -0.6273     1.9057     1.9057     0.0000
 71 H      0.7048     1.0000     0.2952     0.9473     0.9473     0.0000
 72 H      0.6649     1.0000     0.3351     0.9311     0.9311     0.0000
 73 O      8.6007     8.0000    -0.6007     1.8965     1.8965     0.0000
 74 H      0.6632     1.0000     0.3368     0.9137     0.9137     0.0000
 75 H      0.6952     1.0000     0.3048     0.9376     0.9376     0.0000
 76 O      8.4598     8.0000    -0.4598     1.8605     1.8605    -0.0000
 77 H      0.7988     1.0000     0.2012     1.0017     1.0017     0.0000
 78 H      0.7518     1.0000     0.2482     0.9749     0.9749     0.0000
 79 O      8.5095     8.0000    -0.5095     1.9155     1.9155     0.0000
 80 H      0.7501     1.0000     0.2499     0.9902     0.9902     0.0000
 81 H      0.7147     1.0000     0.2853     0.9431     0.9431     0.0000
 82 O      8.5754     8.0000    -0.5754     1.9283     1.9283    -0.0000
 83 H      0.6644     1.0000     0.3356     0.9148     0.9148    -0.0000
 84 H      0.7286     1.0000     0.2714     0.9612     0.9612    -0.0000
 85 O      8.5157     8.0000    -0.5157     1.9064     1.9064     0.0000
 86 H      0.7259     1.0000     0.2741     0.9458     0.9458    -0.0000
 87 H      0.7595     1.0000     0.2405     0.9859     0.9859     0.0000
 88 O      8.5102     8.0000    -0.5102     1.9527     1.9527    -0.0000
 89 H      0.7274     1.0000     0.2726     0.9537     0.9537     0.0000
 90 H      0.7154     1.0000     0.2846     0.9447     0.9447     0.0000
 91 O      8.5544     8.0000    -0.5544     1.9108     1.9108     0.0000
 92 H      0.7361     1.0000     0.2639     0.9907     0.9907     0.0000
 93 H      0.6926     1.0000     0.3074     0.9578     0.9578     0.0000
 94 O      8.6054     8.0000    -0.6054     1.8429     1.8429    -0.0000
 95 H      0.7173     1.0000     0.2827     0.9780     0.9780    -0.0000
 96 H      0.6853     1.0000     0.3147     0.9342     0.9342    -0.0000
 97 O      8.5181     8.0000    -0.5181     1.8941     1.8941     0.0000
 98 H      0.7565     1.0000     0.2435     1.0108     1.0108     0.0000
 99 H      0.7583     1.0000     0.2417     1.0043     1.0043     0.0000
100 O      8.6326     8.0000    -0.6326     1.8632     1.8632    -0.0000
101 H      0.6319     1.0000     0.3681     0.8772     0.8772    -0.0000
102 H      0.6943     1.0000     0.3057     0.9495     0.9495    -0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0503 B(  0-C ,  2-H ) :   0.9253 B(  0-C ,  3-C ) :   0.7455 
B(  0-C , 14-O ) :   0.7559 B(  3-C ,  4-H ) :   0.9902 B(  3-C ,  5-H ) :   0.9929 
B(  3-C ,  6-C ) :   0.7453 B(  3-C ,  9-C ) :   0.1314 B(  6-C ,  7-H ) :   0.9916 
B(  6-C ,  8-H ) :   1.0325 B(  6-C ,  9-C ) :   0.6838 B(  9-C , 10-H ) :   0.9874 
B(  9-C , 11-H ) :   1.0294 B(  9-C , 12-O ) :   0.7298 B( 12-O , 13-H ) :   0.9308 
B( 12-O , 40-O ) :   0.1501 B( 14-O , 15-H ) :   0.9234 B( 16-O , 17-H ) :   0.8916 
B( 16-O , 18-H ) :   0.9801 B( 19-O , 20-H ) :   0.9433 B( 19-O , 21-H ) :   0.9340 
B( 22-O , 23-H ) :   0.8793 B( 22-O , 24-H ) :   0.9226 B( 25-O , 26-H ) :   0.8834 
B( 25-O , 27-H ) :   0.9302 B( 28-O , 29-H ) :   0.9151 B( 28-O , 30-H ) :   0.9351 
B( 31-O , 32-H ) :   0.8715 B( 31-O , 33-H ) :   0.8947 B( 34-O , 35-H ) :   0.9524 
B( 34-O , 36-H ) :   0.9477 B( 37-O , 38-H ) :   0.9575 B( 37-O , 39-H ) :   0.9480 
B( 40-O , 41-H ) :   0.9656 B( 40-O , 42-H ) :   0.9469 B( 43-O , 44-H ) :   0.9213 
B( 43-O , 45-H ) :   0.9481 B( 46-O , 47-H ) :   0.9245 B( 46-O , 48-H ) :   0.8715 
B( 49-O , 50-H ) :   0.8917 B( 49-O , 51-H ) :   0.9420 B( 52-O , 53-H ) :   0.9415 
B( 52-O , 54-H ) :   0.9369 B( 55-O , 56-H ) :   0.8633 B( 55-O , 57-H ) :   0.9376 
B( 58-O , 59-H ) :   0.8678 B( 58-O , 60-H ) :   0.9797 B( 61-O , 62-H ) :   0.8673 
B( 61-O , 63-H ) :   0.7629 B( 64-O , 65-H ) :   0.9651 B( 64-O , 66-H ) :   0.9268 
B( 67-O , 68-H ) :   0.9401 B( 67-O , 69-H ) :   0.8899 B( 70-O , 71-H ) :   0.9422 
B( 70-O , 72-H ) :   0.8528 B( 73-O , 74-H ) :   0.8994 B( 73-O , 75-H ) :   0.9286 
B( 76-O , 77-H ) :   0.9748 B( 76-O , 78-H ) :   0.9192 B( 79-O , 80-H ) :   0.9744 
B( 79-O , 81-H ) :   0.9013 B( 82-O , 83-H ) :   0.9025 B( 82-O , 84-H ) :   0.9557 
B( 85-O , 86-H ) :   0.9060 B( 85-O , 87-H ) :   0.9714 B( 88-O , 89-H ) :   0.9401 
B( 88-O , 90-H ) :   0.9181 B( 91-O , 92-H ) :   0.9391 B( 91-O , 93-H ) :   0.8924 
B( 94-O , 95-H ) :   0.9206 B( 94-O , 96-H ) :   0.9201 B( 97-O , 98-H ) :   0.9393 
B( 97-O , 99-H ) :   0.9529 B(100-O ,101-H ) :   0.8684 B(100-O ,102-H ) :   0.9356 


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

-------
TIMINGS
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Total SCF time: 0 days 0 hours 9 min 48 sec 

Total time                  ....     588.044 sec
Sum of individual times     ....     571.116 sec  ( 97.1%)

Fock matrix formation       ....     507.165 sec  ( 86.2%)
  Split-RI-J                ....      41.719 sec  (  8.2% of F)
  Chain of spheres X        ....     428.830 sec  ( 84.6% of F)
  XC integration            ....      29.378 sec  (  5.8% of F)
    Basis function eval.    ....       5.179 sec  ( 17.6% of XC)
    Density eval.           ....      12.136 sec  ( 41.3% of XC)
    XC-Functional eval.     ....       0.276 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.356 sec  ( 25.0% of XC)
Diagonalization             ....      10.107 sec  (  1.7%)
Density matrix formation    ....       1.911 sec  (  0.3%)
Population analysis         ....       3.326 sec  (  0.6%)
Initial guess               ....       5.714 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.963 sec  (  1.9%)
SOSCF solution              ....      10.380 sec  (  1.8%)
Grid generation             ....      21.550 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1044.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2688.811748796767
-------------------------   --------------------



           ************************************************************
           *        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                  ...  607
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.2 sec)
RI-J gradient            (SHARK) ... done (  9.6 sec)
COSX-gradient                    ... done (115.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :   -0.026509019    0.024848621    0.004811369
   2   H   :    0.026386398   -0.010720978   -0.000097298
   3   H   :    0.008467500   -0.005860686   -0.004012295
   4   C   :    0.017756029   -0.016006897   -0.014473064
   5   H   :   -0.000061297    0.006311421    0.023977031
   6   H   :    0.002441492    0.007064705    0.006126313
   7   C   :   -0.011924503   -0.005658188    0.014209807
   8   H   :   -0.015997327    0.004440025    0.011537332
   9   H   :   -0.006728271    0.007310945   -0.006594360
  10   C   :   -0.005603610   -0.010347009   -0.009895322
  11   H   :    0.008370439   -0.004713109    0.004458073
  12   H   :    0.006803871    0.014450717    0.012282185
  13   O   :   -0.013270344    0.015964148   -0.033046794
  14   H   :   -0.000889625   -0.012670579   -0.000140532
  15   O   :    0.019249456   -0.018145954   -0.007588900
  16   H   :   -0.014934717    0.008239562    0.002011268
  17   O   :   -0.004307879   -0.024195339    0.024583219
  18   H   :    0.009819954    0.006180438   -0.026074644
  19   H   :   -0.010432078    0.014220665    0.006899191
  20   O   :   -0.006432989   -0.002035302    0.001099143
  21   H   :    0.006677776    0.003382487   -0.010870702
  22   H   :   -0.004245665    0.001351153    0.004331567
  23   O   :    0.012320682   -0.021360845    0.023333568
  24   H   :   -0.007874765    0.009191558   -0.018332392
  25   H   :   -0.010263960    0.012255033   -0.001350663
  26   O   :    0.019243381    0.007820438   -0.005780905
  27   H   :   -0.017813937   -0.004192285   -0.002293998
  28   H   :    0.002059261   -0.005482421    0.001772575
  29   O   :    0.004975427    0.007883114    0.003877904
  30   H   :    0.003058847    0.009180713    0.009809286
  31   H   :   -0.007074186   -0.013653235    0.002085200
  32   O   :   -0.021445608    0.029793236   -0.007514648
  33   H   :    0.011097144   -0.020904048   -0.000217454
  34   H   :    0.004040409   -0.006722213    0.015366435
  35   O   :    0.020284477    0.002052864    0.006229660
  36   H   :   -0.024206872    0.007134265   -0.001635384
  37   H   :    0.012154959   -0.010084874    0.011507451
  38   O   :    0.024003650    0.024959778    0.001807194
  39   H   :    0.004998791   -0.037900940    0.008409068
  40   H   :   -0.025672908    0.019644991   -0.007662681
  41   O   :    0.008794598    0.019475067    0.028468777
  42   H   :    0.002387874   -0.026195523   -0.033925219
  43   H   :    0.012438784    0.002885741   -0.004203349
  44   O   :    0.016913851   -0.006306101   -0.014295549
  45   H   :    0.023470858   -0.013140509    0.011151735
  46   H   :   -0.053216761    0.019171129    0.006948976
  47   O   :    0.000108882   -0.019133474   -0.000477291
  48   H   :    0.001543407    0.005179007   -0.024237634
  49   H   :   -0.004804927   -0.000701461    0.025336217
  50   O   :    0.025218315    0.006289876    0.010492318
  51   H   :   -0.028113463    0.003803030   -0.008816494
  52   H   :   -0.000802362   -0.006088212   -0.006259102
  53   O   :    0.004533079    0.020049017    0.004607609
  54   H   :   -0.007760423   -0.014176110   -0.028466752
  55   H   :    0.010380835    0.002100476   -0.002340041
  56   O   :   -0.026926538   -0.018958277   -0.017558369
  57   H   :    0.015124749   -0.016441281    0.016519183
  58   H   :    0.009297548    0.039074753   -0.006449934
  59   O   :   -0.000904309    0.029270950   -0.013883432
  60   H   :   -0.007008659    0.000718771    0.002165751
  61   H   :   -0.006419059   -0.030113956    0.016883510
  62   O   :   -0.019359017   -0.021002162   -0.010145636
  63   H   :    0.025735644    0.015729028    0.015375853
  64   H   :   -0.001876114    0.009308144   -0.011690781
  65   O   :   -0.031297635   -0.007627651    0.008245883
  66   H   :    0.026606818    0.001830702   -0.001504122
  67   H   :    0.008585139    0.008737504    0.003801375
  68   O   :    0.045870634    0.017508603    0.022023317
  69   H   :   -0.035937113    0.000285116    0.007754223
  70   H   :   -0.012261583   -0.013517367   -0.027390451
  71   O   :   -0.007530245   -0.018913478   -0.007205680
  72   H   :    0.004975400    0.009905604    0.006999918
  73   H   :    0.006062565    0.000422022    0.007245075
  74   O   :   -0.008080686    0.006963203    0.011790246
  75   H   :    0.007884411   -0.000971920   -0.014029718
  76   H   :   -0.007786876   -0.004351988    0.008236147
  77   O   :   -0.006467084   -0.002738475   -0.035489207
  78   H   :   -0.007871194    0.007354784    0.024517721
  79   H   :    0.015030613   -0.001872970    0.009949702
  80   O   :   -0.017928380    0.010251643    0.004367059
  81   H   :    0.005350561   -0.017519553    0.002720818
  82   H   :    0.020448872    0.002546341   -0.003718933
  83   O   :   -0.019811579   -0.011377227   -0.005678638
  84   H   :    0.024303651   -0.011461151    0.008124169
  85   H   :    0.010196491    0.012549356    0.001852411
  86   O   :    0.000153110   -0.025801787    0.036090075
  87   H   :    0.001005138   -0.039808813    0.009897668
  88   H   :   -0.008179191    0.072916774   -0.043546399
  89   O   :    0.016427678   -0.022578272   -0.003462531
  90   H   :   -0.010419573    0.009032740   -0.009763089
  91   H   :   -0.008539162    0.011500852    0.007914680
  92   O   :   -0.015830374    0.029965148    0.004357180
  93   H   :    0.002565066   -0.022271905   -0.005242933
  94   H   :    0.015040780   -0.006886737   -0.006039377
  95   O   :    0.002542873    0.015156023   -0.000171405
  96   H   :   -0.005905238   -0.011201063    0.003180405
  97   H   :   -0.007694652   -0.007101602   -0.005463953
  98   O   :   -0.016653218   -0.003566466   -0.021951435
  99   H   :   -0.014352376    0.005594066    0.013674969
 100   H   :    0.026865031    0.005199959    0.000814093
 101   O   :    0.034226056    0.004020628    0.018429760
 102   H   :   -0.030674772   -0.002337744   -0.019033039
 103   H   :    0.004578320   -0.003260050    0.001208116
 104   Q   :   -0.056241552    0.233766250    0.136769659
 105   Q   :    0.061992614    0.045353128   -0.287386342
 106   Q   :   -0.013449891   -0.279796539    0.154066649
 107   Q   :   -0.191451149   -0.120716466    0.166245527
 108   Q   :    0.229755833   -0.102278143   -0.105637109
 109   Q   :   -0.039476944    0.228920915   -0.066383246
 110   Q   :    0.026608561   -0.247268353    0.114176242
 111   Q   :   -0.158989763    0.058475140   -0.236906948
 112   Q   :    0.133791816    0.181248160    0.113094882
 113   Q   :    0.181128158    0.081315384    0.195594773
 114   Q   :   -0.175812363    0.133502730   -0.112652587
 115   Q   :   -0.003085328   -0.207391087   -0.073194890
 116   Q   :    0.231865354    0.089843833   -0.127594154
 117   Q   :   -0.242332172   -0.074700106   -0.145072272
 118   Q   :    0.010324887   -0.028036115    0.273960513
 119   Q   :   -0.159201545   -0.138940780    0.180624510
 120   Q   :    0.177637521    0.195299080    0.079310249
 121   Q   :   -0.022789590   -0.051057403   -0.260536471
 122   Q   :    0.136362465    0.196124312    0.140135956
 123   Q   :    0.153665749   -0.198021048   -0.165838719
 124   Q   :   -0.297199617   -0.006610209    0.030459638
 125   Q   :    0.221923637    0.161462064    0.048024066
 126   Q   :   -0.238391927    0.095760491   -0.134988337
 127   Q   :    0.012798516   -0.269178030    0.092366228
 128   Q   :   -0.190739912   -0.001292683   -0.220507231
 129   Q   :    0.214173055    0.108240260    0.018666987
 130   Q   :   -0.029190890   -0.106840327    0.202486027
 131   Q   :   -0.094758080    0.276600937   -0.011434164
 132   Q   :   -0.132952446   -0.205287672   -0.088922491
 133   Q   :    0.222645427   -0.065561842    0.099698739
 134   Q   :    0.225157116   -0.201591006    0.019422567
 135   Q   :   -0.131695563    0.099712067    0.230980455
 136   Q   :   -0.087934504    0.090893927   -0.250994098
 137   Q   :    0.096075394   -0.034570513   -0.273085808
 138   Q   :   -0.172028075   -0.169687662    0.131932797
 139   Q   :    0.087930168    0.200199013    0.138635084
 140   Q   :    0.020053029    0.259883600    0.144859092
 141   Q   :   -0.145236127   -0.237348896    0.084012942
 142   Q   :    0.129574229   -0.018360229   -0.228143797
 143   Q   :   -0.195391257   -0.143124949   -0.045232649
 144   Q   :    0.222804922   -0.063821000    0.127268983
 145   Q   :   -0.015379392    0.200414134   -0.088724789
 146   Q   :    0.239738554    0.003485495    0.147344329
 147   Q   :   -0.040507919   -0.056570391   -0.285126361
 148   Q   :   -0.188393860    0.067525502    0.130723169
 149   Q   :    0.001873173   -0.201369024   -0.099495940
 150   Q   :   -0.001071485    0.258574631   -0.095453380
 151   Q   :   -0.007222943   -0.054956908    0.209389407
 152   Q   :    0.070977031   -0.194447402    0.171273848
 153   Q   :    0.159939853    0.145069278   -0.218551377
 154   Q   :   -0.225479871    0.060532995    0.048116374
 155   Q   :    0.236359854    0.106645236   -0.132906373
 156   Q   :   -0.115991983    0.147609811    0.224241230
 157   Q   :   -0.117638147   -0.266641922   -0.091169540
 158   Q   :    0.138171339   -0.130652144    0.199624916
 159   Q   :   -0.082701047    0.241326166    0.059848826
 160   Q   :   -0.070715491   -0.106780179   -0.260912990
 161   Q   :   -0.037057283   -0.291907191   -0.027315110
 162   Q   :    0.105722814    0.150484748   -0.207676456
 163   Q   :   -0.062222323    0.137739489    0.227441244
 164   Q   :    0.249834364   -0.115572815    0.096754667
 165   Q   :   -0.190024116   -0.142421979   -0.142616617
 166   Q   :   -0.059271100    0.255168420    0.061338957
 167   Q   :   -0.151110837    0.050772543   -0.269148927
 168   Q   :    0.238922425   -0.079085122    0.003605727
 169   Q   :   -0.096172166    0.030951028    0.253656275
 170   Q   :    0.266926663   -0.140104790    0.024835260
 171   Q   :   -0.129019643    0.112910467    0.213706969
 172   Q   :   -0.123598548    0.025035379   -0.229646677
 173   Q   :    0.271830724   -0.009393513   -0.053284542
 174   Q   :   -0.187103800   -0.226968217   -0.061310982
 175   Q   :   -0.092034207    0.245153951    0.114004447
 176   Q   :   -0.151587798    0.233474683    0.041602038
 177   Q   :   -0.034744693   -0.248533701    0.127390890
 178   Q   :    0.176078521    0.014256758   -0.160781339
 179   Q   :    0.063379958   -0.092461013    0.247719211
 180   Q   :   -0.277795023    0.023364883   -0.122495880
 181   Q   :    0.223057237    0.066725267   -0.132182672
 182   Q   :    0.032570891   -0.287739580    0.031135615
 183   Q   :   -0.020535334    0.185833119    0.237072678
 184   Q   :   -0.002447449    0.102996427   -0.258944324
 185   Q   :    0.008427439   -0.107458251    0.248062515
 186   Q   :   -0.025570423   -0.164811824   -0.244995133
 187   Q   :    0.025542450    0.267362391   -0.010200093
 188   Q   :   -0.042012927   -0.144471424    0.266791748
 189   Q   :    0.252883779    0.090907942   -0.130672549
 190   Q   :   -0.202588597    0.052576290   -0.128142228
 191   Q   :   -0.095403704   -0.191100732    0.095220147
 192   Q   :    0.218491667    0.140533122    0.066959303
 193   Q   :   -0.115873279    0.045577195   -0.162837972
 194   Q   :    0.032072461   -0.248188379   -0.073659252
 195   Q   :   -0.198304718    0.148663160   -0.045456768
 196   Q   :    0.177025754    0.107325503    0.109395236
 197   Q   :   -0.062230105    0.083470753   -0.277419193
 198   Q   :   -0.172655838   -0.104445117    0.179671744
 199   Q   :    0.229565621    0.024424042    0.089600299
 200   Q   :    0.227189495   -0.062617376   -0.187027689
 201   Q   :   -0.098230360    0.285385677    0.038991173
 202   Q   :   -0.120448168   -0.226230809    0.143157975
 203   Q   :    0.036446837    0.071707194   -0.263483802
 204   Q   :    0.165267316    0.058328265    0.204633541
 205   Q   :   -0.212319894   -0.132226620    0.060606856
 206   Q   :    0.172428078   -0.020582667    0.197575201
 207   Q   :    0.028395400    0.108599174   -0.256674250
 208   Q   :   -0.203954122   -0.085287447    0.052032508
 209   Q   :   -0.230541530    0.103261017    0.077195123
 210   Q   :    0.062447933   -0.134979883   -0.217484666
 211   Q   :    0.168547526    0.033086255    0.142756429
 212   Q   :    0.219781392   -0.189106029    0.043440104
 213   Q   :    0.009282679    0.265877380    0.145843532
 214   Q   :   -0.216058574   -0.077654510   -0.183281305
 215   Q   :    0.215741048   -0.063259917   -0.156018957
 216   Q   :   -0.192583638   -0.145767540    0.092964687
 217   Q   :   -0.016296929    0.218113052    0.070128422
 218   Q   :    0.106338555    0.209350898    0.185467500
 219   Q   :    0.026527884   -0.298974092    0.023345297
 220   Q   :   -0.136027667    0.080797831   -0.211770022
 221   Q   :    0.109121845    0.026677201    0.255242213
 222   Q   :   -0.230256805   -0.049115360   -0.071187922
 223   Q   :    0.120635061    0.015463555   -0.181075657
 224   Q   :   -0.286368082   -0.048106898   -0.101778975
 225   Q   :    0.162554569   -0.232116624    0.175658046
 226   Q   :    0.122971371    0.277478705   -0.078463058
 227   Q   :    0.062591090   -0.177271691    0.231337449
 228   Q   :   -0.033539663   -0.075591919   -0.268127759
 229   Q   :   -0.037048917    0.259105544    0.044911069
 230   Q   :    0.171425276   -0.021877443   -0.226151749
 231   Q   :    0.073218460   -0.113253570    0.247440205
 232   Q   :   -0.240351155    0.146480807   -0.033082259
 233   Q   :    0.071856141    0.257480182   -0.132905681
 234   Q   :    0.033523964   -0.255149868   -0.086827423
 235   Q   :   -0.098683999    0.008295489    0.223341812
 236   Q   :    0.257736675    0.013854448    0.072558655
 237   Q   :   -0.205711357    0.215983712    0.018103830
 238   Q   :   -0.058566738   -0.232797408   -0.088447020
 239   Q   :    0.210988791   -0.079365414   -0.182119517
 240   Q   :   -0.065725230   -0.148211419    0.241522627
 241   Q   :   -0.147698230    0.228857526   -0.056434914
 242   Q   :   -0.126779433   -0.170611786   -0.184880778
 243   Q   :    0.204063147   -0.067529899    0.173605956
 244   Q   :   -0.078396159    0.243461063    0.000501058
 245   Q   :   -0.158448568   -0.087414168   -0.165946122
 246   Q   :    0.191683880   -0.067769873    0.119396981
 247   Q   :   -0.052823835    0.155933618    0.033045524
 248   Q   :    0.073082257    0.248084294    0.115096633
 249   Q   :   -0.281597862   -0.129979028    0.006459774
 250   Q   :    0.203466119   -0.118086976   -0.126975382
 251   Q   :    0.222779125    0.128598300    0.111562205
 252   Q   :   -0.168069002   -0.175323907    0.102474172
 253   Q   :   -0.050417210    0.047714823   -0.213911099
 254   Q   :    0.283516823    0.024779212    0.031074553
 255   Q   :   -0.157981374    0.104745613   -0.199231975
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 535   Q   :    0.079028739    0.132332581    0.198488800
 536   Q   :    0.048284351   -0.214117488   -0.135781211
 537   Q   :    0.002403691    0.253863183   -0.110267100
 538   Q   :   -0.045961388   -0.025317872    0.255627633
 539   Q   :   -0.260547437    0.023775863   -0.205939038
 540   Q   :   -0.029038608   -0.156353356    0.242665088
 541   Q   :    0.293668951    0.148491606   -0.042998240
 542   Q   :   -0.002704255    0.094611296    0.258209387
 543   Q   :    0.206725641    0.086375629   -0.183070871
 544   Q   :   -0.202936283   -0.189557656   -0.064231879
 545   Q   :    0.183853650    0.158888789    0.178124575
 546   Q   :    0.088628733   -0.206158622   -0.193269536
 547   Q   :   -0.272087591    0.037258140    0.005019194
 548   Q   :   -0.119458937    0.249643245    0.111721811
 549   Q   :    0.004860573   -0.264324972    0.136388320
 550   Q   :    0.113120382    0.009334847   -0.252353458
 551   Q   :   -0.149117800   -0.146574021    0.218967324
 552   Q   :    0.300667082    0.010429569    0.019031370
 553   Q   :   -0.146303491    0.137329411   -0.240143209
 554   Q   :   -0.032870104   -0.250347963    0.100420511
 555   Q   :    0.130602588    0.214576239    0.111501287
 556   Q   :   -0.089308563    0.034146596   -0.201859478
 557   Q   :    0.160586069    0.078479038   -0.220353452
 558   Q   :    0.083636044   -0.052102451    0.286806909
 559   Q   :   -0.246013816   -0.036167856   -0.057258121
 560   Q   :   -0.193669792   -0.215974321    0.023030484
 561   Q   :    0.063597362    0.143328212   -0.229382202
 562   Q   :    0.136403526    0.064811516    0.201548987
 563   Q   :   -0.258498481    0.017498149    0.114831292
 564   Q   :    0.088894450    0.236717417   -0.204642279
 565   Q   :    0.161404156   -0.251108633    0.078532258
 566   Q   :    0.207275615    0.029207192    0.051563005
 567   Q   :   -0.215442212    0.137125132    0.015133012
 568   Q   :    0.006899164   -0.160422538   -0.072253394
 569   Q   :    0.072797720    0.137305759    0.260350342
 570   Q   :    0.132290713   -0.222359219   -0.100645376
 571   Q   :   -0.207980425    0.086300799   -0.156059345
 572   Q   :    0.079532126    0.180448985    0.161943272
 573   Q   :    0.021237633   -0.280199099    0.004064036
 574   Q   :   -0.096068543    0.085140912   -0.166274868
 575   Q   :   -0.217459779    0.062896934   -0.119383768
 576   Q   :    0.038459154   -0.084388411    0.230876489
 577   Q   :    0.176924098    0.033366895   -0.118846949
 578   Q   :   -0.238268983    0.119941980    0.069976284
 579   Q   :    0.233629769   -0.007512442    0.142591041
 580   Q   :   -0.011557744   -0.108400339   -0.220560128
 581   Q   :   -0.031838783    0.237060767   -0.097160931
 582   Q   :   -0.085883249   -0.081346828    0.262446030
 583   Q   :    0.111480866   -0.158097831   -0.160298728
 584   Q   :    0.276492722    0.001115468   -0.024408579
 585   Q   :   -0.185633762    0.078951495   -0.210500748
 586   Q   :   -0.106598272   -0.090102905    0.227913099
 587   Q   :   -0.199522312   -0.160537655    0.119516127
 588   Q   :    0.000098467    0.089071310   -0.272484896
 589   Q   :    0.192548605    0.073547764    0.154479828
 590   Q   :    0.138548566   -0.203902562   -0.142281302
 591   Q   :    0.103659173    0.099364004    0.264247012
 592   Q   :   -0.242632075    0.107357436   -0.112791342
 593   Q   :    0.240069479   -0.062638467   -0.038630703
 594   Q   :   -0.106692959    0.213551456    0.098410369
 595   Q   :   -0.140781562   -0.159590957   -0.067081738
 596   Q   :    0.227257010   -0.093313160    0.136156042
 597   Q   :   -0.170975231   -0.113749573   -0.153220668
 598   Q   :   -0.058311609    0.199360983    0.035177281
 599   Q   :    0.164954107   -0.200727346    0.035325195
 600   Q   :   -0.284682165    0.015686306    0.142698955
 601   Q   :    0.115072325    0.187416756   -0.176257118
 602   Q   :    0.179602165    0.170966213    0.172668351
 603   Q   :    0.054171511   -0.270722499   -0.025924685
 604   Q   :   -0.228683572    0.098355567   -0.140019434
 605   Q   :   -0.026091737   -0.226299985    0.106061799
 606   Q   :   -0.091940374    0.259741647    0.115531748
 607   Q   :    0.122691087   -0.028213195   -0.216939805

Difference to translation invariance:
           :   -0.0000640417    0.0000630917    0.0006122643

Difference to rotation invariance:
           :    0.0098526157   -0.0098136590   -0.0024830822

Norm of the cartesian gradient     ...    6.2096143436
RMS gradient                       ...    0.1455156339
MAX gradient                       ...    0.3114682887

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

Total SCF gradient time            ...      183.372 sec

One electron gradient       ....      22.232 sec  ( 12.1%)
RI-J Coulomb gradient       ....       9.615 sec  (  5.2%)
COSX gradient               ....     115.486 sec  ( 63.0%)
XC gradient                 ....      14.259 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 760.7 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                                         ... final068.orca.gbw
Electron density                                ... final068.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.493825, 20.097720 21.027314)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34161       2.39612       1.22238
Nuclear contribution   :      8.55181      -2.51929      14.97290
                        -----------------------------------------
Total Dipole Moment    :      8.21020      -0.12317      16.19528
                        -----------------------------------------
Magnitude (a.u.)       :     18.15791
Magnitude (Debye)      :     46.15374



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001818     0.001549     0.001390 
Rotational constants in MHz :    54.504007    46.451627    41.682959 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -13.162113    -3.623362   -11.972455 
x,y,z [Debye]:   -33.455433    -9.209854   -30.431562 

 

Timings for individual modules:

Sum of individual times         ...      791.802 sec (=  13.197 min)
GTO integral calculation        ...       12.251 sec (=   0.204 min)   1.5 %
SCF iterations                  ...      592.223 sec (=   9.870 min)  74.8 %
SCF Gradient evaluation         ...      187.328 sec (=   3.122 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 19 seconds 524 msec
