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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final100.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.8  10.63  9.77  #1
| 28>   H  8.96  11.12  9.35  #2
| 29>   H  9.71  10.45  10.81  #3
| 30>   C  11.1  11.28  9.56  #4
| 31>   H  11.89  10.54  9.56  #5
| 32>   H  11.22  11.75  8.62  #6
| 33>   C  11.44  12.24  10.67  #7
| 34>   H  10.66  12.94  10.93  #8
| 35>   H  12.34  12.83  10.33  #9
| 36>   C  11.88  11.5  11.9  #10
| 37>   H  12.9  11.23  11.71  #11
| 38>   H  11.3  10.57  12.05  #12
| 39>   O  11.89  12.29  13.07  #13
| 40>   H  10.94  12.57  13.25  #14
| 41>   O  9.89  9.39  9.13  #15
| 42>   H  9.09  8.92  9.11  #16
| 43>   O  7.55  9.88  12.45  #17
| 44>   H  8.12  10.62  12.68  #18
| 45>   H  8.17  9.16  12.36  #19
| 46>   O  12.3  16.11  10.29  #20
| 47>   H  12.77  16.87  10.53  #21
| 48>   H  12.96  15.41  10.63  #22
| 49>   O  13.46  8.27  10.23  #23
| 50>   H  12.54  7.94  10.32  #24
| 51>   H  13.88  7.57  9.83  #25
| 52>   O  14.36  14.36  11.64  #26
| 53>   H  14.66  13.46  11.48  #27
| 54>   H  13.93  14.51  12.52  #28
| 55>   O  9.92  16  12  #29
| 56>   H  9.24  15.36  11.95  #30
| 57>   H  10.69  15.74  11.4  #31
| 58>   O  5.49  11.28  10.92  #32
| 59>   H  4.78  11.04  11.49  #33
| 60>   H  6.35  11.07  11.39  #34
| 61>   O  15.12  5.89  9.41  #35
| 62>   H  14.52  5.25  9.79  #36
| 63>   H  15.71  5.32  8.89  #37
| 64>   O  8.67  12.62  12.9  #38
| 65>   H  8.14  13.42  12.78  #39
| 66>   H  8.74  12.61  13.89  #40
| 67>   O  6.7  10.85  8.35  #41
| 68>   H  5.92  10.88  7.8  #42
| 69>   H  6.4  10.97  9.29  #43
| 70>   O  8.38  12.71  7.13  #44
| 71>   H  8.06  12.81  6.25  #45
| 72>   H  7.86  11.93  7.49  #46
| 73>   O  15  11.63  10.63  #47
| 74>   H  14.56  11.6  9.72  #48
| 75>   H  15.62  10.94  10.67  #49
| 76>   O  8.14  17.79  13.59  #50
| 77>   H  8.19  17.15  12.88  #51
| 78>   H  7.77  17.32  14.37  #52
| 79>   O  12.6  13.3  5.77  #53
| 80>   H  12.32  14.24  5.96  #54
| 81>   H  13.05  12.86  6.52  #55
| 82>   O  13.88  12.61  14.83  #56
| 83>   H  13.09  12.23  14.42  #57
| 84>   H  13.72  12.54  15.78  #58
| 85>   O  14.21  12.31  7.84  #59
| 86>   H  15.07  12.22  7.39  #60
| 87>   H  14.29  13.17  8.24  #61
| 88>   O  12.01  15.79  7.06  #62
| 89>   H  12.01  16.75  6.95  #63
| 90>   H  12.59  15.75  7.88  #64
| 91>   O  11.34  17.02  14.34  #65
| 92>   H  10.68  16.77  13.64  #66
| 93>   H  12.07  17.21  13.77  #67
| 94>   O  9.03  7.74  12.4  #68
| 95>   H  9.76  7.82  13.01  #69
| 96>   H  8.41  7.07  12.85  #70
| 97>   O  5.46  7.83  11.75  #71
| 98>   H  6.31  8.34  11.64  #72
| 99>   H  5.52  7.34  12.58  #73
|100>   O  10.72  9.04  6.54  #74
|101>   H  10.64  9.26  7.48  #75
|102>   H  11.34  8.33  6.38  #76
|103>   O  9.72  18.05  9.66  #77
|104>   H  9.84  17.21  10.13  #78
|105>   H  8.97  17.93  9.14  #79
|106>   O  13.62  17.79  12.21  #80
|107>   H  13.45  18.71  12.44  #81
|108>   H  14.57  17.67  12.41  #82
|109>   O  10.8  6.51  10.66  #83
|110>   H  10.73  6.73  9.75  #84
|111>   H  10.02  7  11.17  #85
|112>   O  11.3  7.92  14.08  #86
|113>   H  11.29  8.84  14.38  #87
|114>   H  12.2  7.85  13.66  #88
|115>   O  7.45  7.8  8.22  #89
|116>   H  7.7  6.99  7.74  #90
|117>   H  7.69  8.56  7.7  #91
|118>   O  7.2  15.09  12.23  #92
|119>   H  6.68  15.33  11.38  #93
|120>   H  6.65  15.3  13.01  #94
|121>   O  6.25  9.76  14.85  #95
|122>   H  6.94  9.33  15.36  #96
|123>   H  6.41  9.59  13.87  #97
|124>   O  13.15  7.23  7.09  #98
|125>   H  13.93  7.7  7.47  #99
|126>   H  12.72  6.77  7.78  #100
|127>   O  13.84  7.74  13  #101
|128>   H  14.68  7.31  12.8  #102
|129>   H  13.65  8.28  12.17  #103
|130>   Q  0.6645  19.4$  11.97$  8.6$
|131>   Q  0.6645  20.67$  12.2$  9.37$
|132>   Q  -1.3290  20.08$  12.41$  8.81$
|133>   Q  0.6645  3.6$  8.71$  5.81$
|134>   Q  0.6645  4.96$  9.13$  5.28$
|135>   Q  -1.3290  4.39$  8.57$  5.52$
|136>   Q  0.6645  9.08$  16.26$  20.91$
|137>   Q  0.6645  7.65$  16.67$  20.29$
|138>   Q  -1.3290  8.48$  16.43$  20.31$
|139>   Q  0.6645  16.27$  10.23$  3.96$
|140>   Q  0.6645  14.8$  9.93$  3.91$
|141>   Q  -1.3290  15.48$  10.26$  4.24$
|142>   Q  0.6645  11.18$  19.46$  4.47$
|143>   Q  0.6645  11.98$  18.3$  3.87$
|144>   Q  -1.3290  11.27$  18.72$  4.07$
|145>   Q  0.6645  13.38$  7.77$  3.84$
|146>   Q  0.6645  13.39$  6.98$  5.26$
|147>   Q  -1.3290  13.33$  7.09$  4.39$
|148>   Q  0.6645  19.76$  7.63$  14.79$
|149>   Q  0.6645  18.83$  8.69$  14.13$
|150>   Q  -1.3290  19.4$  8.39$  14.68$
|151>   Q  0.6645  8.17$  15.1$  2.19$
|152>   Q  0.6645  9.11$  15.44$  3.3$
|153>   Q  -1.3290  8.82$  14.94$  2.69$
|154>   Q  0.6645  3.95$  3.5$  13.72$
|155>   Q  0.6645  4.23$  4.42$  12.51$
|156>   Q  -1.3290  4.01$  4.23$  13.32$
|157>   Q  0.6645  1.73$  8.67$  7.51$
|158>   Q  0.6645  1.49$  9.22$  6$
|159>   Q  -1.3290  1.85$  8.75$  6.64$
|160>   Q  0.6645  17.9$  10.55$  6.9$
|161>   Q  0.6645  19.11$  10.52$  6.19$
|162>   Q  -1.3290  18.68$  10.41$  6.83$
|163>   Q  0.6645  16.54$  9.84$  8.58$
|164>   Q  0.6645  17.8$  10.24$  9.34$
|165>   Q  -1.3290  17.03$  9.91$  9.26$
|166>   Q  0.6645  6.42$  13.79$  16.79$
|167>   Q  0.6645  5.74$  14.48$  15.72$
|168>   Q  -1.3290  6$  14.41$  16.51$
|169>   Q  0.6645  5.17$  1.23$  10.9$
|170>   Q  0.6645  6.3$  2.28$  10.9$
|171>   Q  -1.3290  5.62$  1.9$  10.6$
|172>   Q  0.6645  21.51$  10.97$  13.37$
|173>   Q  0.6645  20.75$  9.86$  14.35$
|174>   Q  -1.3290  21.3$  10.51$  14.12$
|175>   Q  0.6645  4.07$  7.24$  4.08$
|176>   Q  0.6645  4.2$  6.81$  2.57$
|177>   Q  -1.3290  3.83$  6.86$  3.33$
|178>   Q  0.6645  0.84$  6.19$  13.4$
|179>   Q  0.6645  2.33$  5.85$  13.71$
|180>   Q  -1.3290  1.68$  6.36$  13.51$
|181>   Q  0.6645  14.99$  11.65$  1.66$
|182>   Q  0.6645  15.02$  10.97$  0.24$
|183>   Q  -1.3290  14.67$  11.25$  0.98$
|184>   Q  0.6645  8.57$  12.26$  16.39$
|185>   Q  0.6645  9.57$  13.45$  16.05$
|186>   Q  -1.3290  9.11$  12.73$  15.91$
|187>   Q  0.6645  20.13$  7.7$  9.18$
|188>   Q  0.6645  20.01$  7.44$  10.66$
|189>   Q  -1.3290  20.39$  7.76$  9.97$
|190>   Q  0.6645  6.37$  16.93$  9.27$
|191>   Q  0.6645  5.45$  17.36$  10.37$
|192>   Q  -1.3290  5.91$  16.8$  9.95$
|193>   Q  0.6645  17.02$  14.93$  10.07$
|194>   Q  0.6645  17.07$  16.36$  9.53$
|195>   Q  -1.3290  16.99$  15.76$  10.14$
|196>   Q  0.6645  16.78$  17.69$  12.32$
|197>   Q  0.6645  16.24$  16.34$  12.06$
|198>   Q  -1.3290  16.37$  17$  12.53$
|199>   Q  0.6645  4.42$  8.86$  8.55$
|200>   Q  0.6645  4.51$  9.86$  9.71$
|201>   Q  -1.3290  4.26$  9.59$  8.95$
|202>   Q  0.6645  14.18$  10.39$  17.93$
|203>   Q  0.6645  12.9$  10.71$  18.68$
|204>   Q  -1.3290  13.58$  10.89$  18.22$
|205>   Q  0.6645  17.57$  13.83$  3.19$
|206>   Q  0.6645  16.07$  13.95$  3.15$
|207>   Q  -1.3290  16.85$  13.98$  2.84$
|208>   Q  0.6645  12.54$  13.73$  1.18$
|209>   Q  0.6645  13.24$  12.48$  0.72$
|210>   Q  -1.3290  12.96$  13.28$  0.62$
|211>   Q  0.6645  3.41$  4.7$  10.21$
|212>   Q  0.6645  4.47$  3.56$  10.48$
|213>   Q  -1.3290  4.18$  4.36$  10.53$
|214>   Q  0.6645  11.76$  8.93$  19.36$
|215>   Q  0.6645  11.37$  9.58$  20.56$
|216>   Q  -1.3290  11.56$  9.58$  19.76$
|217>   Q  0.6645  5.98$  11.27$  1.41$
|218>   Q  0.6645  5.5$  10.48$  2.63$
|219>   Q  -1.3290  5.4$  10.89$  1.9$
|220>   Q  0.6645  5.56$  18.94$  8.45$
|221>   Q  0.6645  5.93$  20.37$  8.71$
|222>   Q  -1.3290  5.41$  19.72$  8.73$
|223>   Q  0.6645  15.6$  19.93$  11.59$
|224>   Q  0.6645  16.65$  20.09$  10.43$
|225>   Q  -1.3290  16.22$  19.69$  11.06$
|226>   Q  0.6645  17.6$  7.78$  3.72$
|227>   Q  0.6645  16.95$  6.4$  3.85$
|228>   Q  -1.3290  17.55$  6.95$  3.95$
|229>   Q  0.6645  16.65$  6.96$  14.45$
|230>   Q  0.6645  16.07$  5.72$  13.75$
|231>   Q  -1.3290  16.34$  6.51$  13.8$
|232>   Q  0.6645  7$  5.21$  3.98$
|233>   Q  0.6645  6.86$  6.68$  4.2$
|234>   Q  -1.3290  7.15$  5.91$  4.4$
|235>   Q  0.6645  7.39$  12.62$  18.56$
|236>   Q  0.6645  6.64$  11.34$  17.99$
|237>   Q  -1.3290  7.25$  11.96$  18.03$
|238>   Q  0.6645  17.12$  8.78$  12.46$
|239>   Q  0.6645  17.81$  9.94$  12.07$
|240>   Q  -1.3290  17.31$  9.54$  12.57$
|241>   Q  0.6645  2.62$  16.53$  6.35$
|242>   Q  0.6645  1.21$  17.19$  6$
|243>   Q  -1.3290  1.96$  17.1$  6.42$
|244>   Q  0.6645  2.73$  13.31$  4.44$
|245>   Q  0.6645  1.27$  13.69$  4.72$
|246>   Q  -1.3290  1.94$  13.2$  4.77$
|247>   Q  0.6645  5.41$  18.67$  14.67$
|248>   Q  0.6645  4.93$  18.54$  13.22$
|249>   Q  -1.3290  4.92$  18.41$  14.03$
|250>   Q  0.6645  9.78$  3.09$  8.33$
|251>   Q  0.6645  9.99$  3.59$  9.79$
|252>   Q  -1.3290  10.2$  3.15$  9.09$
|253>   Q  0.6645  16.36$  8.35$  6.78$
|254>   Q  0.6645  15.88$  9.68$  6.07$
|255>   Q  -1.3290  16.01$  9.14$  6.74$
|256>   Q  0.6645  18.54$  18.63$  17.21$
|257>   Q  0.6645  18.24$  17.13$  17.15$
|258>   Q  -1.3290  18.07$  17.92$  17.37$
|259>   Q  0.6645  11.53$  13.04$  20.96$
|260>   Q  0.6645  10.89$  11.82$  20.23$
|261>   Q  -1.3290  10.94$  12.61$  20.54$
|262>   Q  0.6645  16.49$  11.22$  13.42$
|263>   Q  0.6645  15.6$  12.26$  14.42$
|264>   Q  -1.3290  16.27$  11.97$  13.9$
|265>   Q  0.6645  11.47$  15.7$  1.61$
|266>   Q  0.6645  11.02$  14.84$  2.85$
|267>   Q  -1.3290  11.57$  15.16$  2.26$
|268>   Q  0.6645  2.95$  9.84$  12.49$
|269>   Q  0.6645  3.26$  10.97$  13.5$
|270>   Q  -1.3290  3.17$  10.62$  12.74$
|271>   Q  0.6645  15.67$  15.35$  17.26$
|272>   Q  0.6645  16$  14.8$  18.63$
|273>   Q  -1.3290  15.51$  15.12$  18.05$
|274>   Q  0.6645  13.24$  16.47$  3.28$
|275>   Q  0.6645  14.24$  17.64$  3.2$
|276>   Q  -1.3290  13.53$  17.22$  3.48$
|277>   Q  0.6645  12.29$  15.56$  19.13$
|278>   Q  0.6645  12.63$  17.06$  19.42$
|279>   Q  -1.3290  12.45$  16.22$  19.62$
|280>   Q  0.6645  2.75$  12.18$  8.28$
|281>   Q  0.6645  2.43$  12.7$  6.92$
|282>   Q  -1.3290  2.82$  12.71$  7.66$
|283>   Q  0.6645  2.43$  2.4$  9.01$
|284>   Q  0.6645  3.47$  1.99$  7.96$
|285>   Q  -1.3290  2.69$  2.08$  8.28$
|286>   Q  0.6645  13.54$  9.81$  2.23$
|287>   Q  0.6645  12.64$  9.94$  3.45$
|288>   Q  -1.3290  13.12$  9.53$  2.9$
|289>   Q  0.6645  12.48$  1.39$  7.58$
|290>   Q  0.6645  11.64$  1.69$  8.81$
|291>   Q  -1.3290  12.27$  1.29$  8.37$
|292>   Q  0.6645  19.5$  16.87$  12.15$
|293>   Q  0.6645  18.52$  16.63$  11.08$
|294>   Q  -1.3290  19$  17.1$  11.52$
|295>   Q  0.6645  6.75$  5.19$  6.41$
|296>   Q  0.6645  6.04$  5.68$  7.65$
|297>   Q  -1.3290  6.62$  5.23$  7.26$
|298>   Q  0.6645  5.15$  7.23$  14.63$
|299>   Q  0.6645  4.88$  5.77$  14.12$
|300>   Q  -1.3290  5.34$  6.47$  14.27$
|301>   Q  0.6645  2.16$  8.69$  9.84$
|302>   Q  0.6645  0.64$  8.44$  9.73$
|303>   Q  -1.3290  1.42$  8.59$  9.44$
|304>   Q  0.6645  1.24$  14.33$  11.96$
|305>   Q  0.6645  2.65$  14.29$  11.33$
|306>   Q  -1.3290  2.08$  14.48$  11.93$
|307>   Q  0.6645  17.35$  6.54$  5.82$
|308>   Q  0.6645  16.95$  5.83$  7.14$
|309>   Q  -1.3290  17.09$  6.51$  6.63$
|310>   Q  0.6645  12.32$  9.96$  16.44$
|311>   Q  0.6645  11.12$  10.91$  16.29$
|312>   Q  -1.3290  11.6$  10.24$  16.1$
|313>   Q  0.6645  15.06$  9.32$  15.76$
|314>   Q  0.6645  14.15$  8.51$  14.8$
|315>   Q  -1.3290  14.42$  8.8$  15.52$
|316>   Q  0.6645  15.81$  17.12$  14.59$
|317>   Q  0.6645  15.97$  17.5$  16.14$
|318>   Q  -1.3290  15.72$  17.03$  15.43$
|319>   Q  0.6645  18.52$  5.72$  15.93$
|320>   Q  0.6645  18.84$  7.13$  16.44$
|321>   Q  -1.3290  18.38$  6.44$  16.33$
|322>   Q  0.6645  14.25$  21.21$  12.9$
|323>   Q  0.6645  15.65$  22.03$  12.79$
|324>   Q  -1.3290  14.93$  21.62$  12.51$
|325>   Q  0.6645  17.26$  15.55$  13.87$
|326>   Q  0.6645  17$  13.99$  13.75$
|327>   Q  -1.3290  17.49$  14.7$  13.85$
|328>   Q  0.6645  22.14$  15.16$  8.16$
|329>   Q  0.6645  20.83$  14.3$  8.43$
|330>   Q  -1.3290  21.33$  14.89$  8.07$
|331>   Q  0.6645  16.71$  17.79$  7.67$
|332>   Q  0.6645  18.07$  17.83$  8.38$
|333>   Q  -1.3290  17.44$  17.48$  7.96$
|334>   Q  0.6645  18.44$  17.76$  6.1$
|335>   Q  0.6645  17.52$  18.33$  5.02$
|336>   Q  -1.3290  18.14$  17.84$  5.33$
|337>   Q  0.6645  7.92$  5.21$  17.37$
|338>   Q  0.6645  8.64$  5.93$  18.62$
|339>   Q  -1.3290  8.39$  5.79$  17.79$
|340>   Q  0.6645  6.51$  16.53$  5.42$
|341>   Q  0.6645  6.29$  14.96$  5.54$
|342>   Q  -1.3290  6.27$  15.77$  5.76$
|343>   Q  0.6645  18.88$  14.57$  4.82$
|344>   Q  0.6645  19.36$  14.88$  3.51$
|345>   Q  -1.3290  19.15$  14.35$  4.08$
|346>   Q  0.6645  11.67$  5.97$  3.83$
|347>   Q  0.6645  10.47$  5.42$  4.54$
|348>   Q  -1.3290  10.97$  5.59$  3.84$
|349>   Q  0.6645  8.87$  14.81$  7.72$
|350>   Q  0.6645  9.93$  15.91$  7.79$
|351>   Q  -1.3290  9.15$  15.61$  7.74$
|352>   Q  0.6645  2.46$  5.67$  7.9$
|353>   Q  0.6645  2.28$  6.79$  8.93$
|354>   Q  -1.3290  2.37$  6$  8.68$
|355>   Q  0.6645  11.89$  20.21$  13.12$
|356>   Q  0.6645  12.95$  19.85$  14.23$
|357>   Q  -1.3290  12.66$  20.07$  13.46$
|358>   Q  0.6645  9.95$  3.6$  13.61$
|359>   Q  0.6645  10.36$  3.91$  15.06$
|360>   Q  -1.3290  9.81$  3.73$  14.44$
|361>   Q  0.6645  9.23$  16.14$  5.61$
|362>   Q  0.6645  10.04$  17.23$  4.75$
|363>   Q  -1.3290  9.45$  16.59$  4.9$
|364>   Q  0.6645  13.59$  7.45$  18.91$
|365>   Q  0.6645  14.45$  7.54$  17.54$
|366>   Q  -1.3290  14.3$  7.61$  18.38$
|367>   Q  0.6645  10.9$  15.42$  15.57$
|368>   Q  0.6645  11.51$  14.76$  16.8$
|369>   Q  -1.3290  10.88$  15.07$  16.33$
|370>   Q  0.6645  17.01$  8.15$  18.4$
|371>   Q  0.6645  17.62$  9.13$  19.38$
|372>   Q  -1.3290  17.55$  8.79$  18.61$
|373>   Q  0.6645  7.95$  2.34$  6.67$
|374>   Q  0.6645  7.91$  3.81$  7.14$
|375>   Q  -1.3290  8.25$  3.05$  7.1$
|376>   Q  0.6645  10.14$  4.28$  2.45$
|377>   Q  0.6645  9.96$  3.81$  0.96$
|378>   Q  -1.3290  9.82$  3.79$  1.83$
|379>   Q  0.6645  4.58$  15.51$  17.22$
|380>   Q  0.6645  3.15$  14.9$  17.3$
|381>   Q  -1.3290  3.72$  15.53$  17.28$
|382>   Q  0.6645  9.23$  1.74$  9.74$
|383>   Q  0.6645  8.94$  1.23$  11.05$
|384>   Q  -1.3290  8.78$  1.31$  10.28$
|385>   Q  0.6645  7.84$  21.83$  8.79$
|386>   Q  0.6645  8.14$  20.7$  7.79$
|387>   Q  -1.3290  7.65$  21.27$  8.18$
|388>   Q  0.6645  9.26$  9.12$  5.67$
|389>   Q  0.6645  8.78$  8.47$  4.29$
|390>   Q  -1.3290  8.71$  8.75$  5.11$
|391>   Q  0.6645  15.02$  3.23$  14.03$
|392>   Q  0.6645  14.32$  4.17$  13.02$
|393>   Q  -1.3290  14.82$  3.96$  13.64$
|394>   Q  0.6645  4.66$  10.72$  15.15$
|395>   Q  0.6645  3.45$  11.26$  15.97$
|396>   Q  -1.3290  4.01$  11.21$  15.31$
|397>   Q  0.6645  7.46$  0.21$  6.58$
|398>   Q  0.6645  7.13$  0.16$  4.97$
|399>   Q  -1.3290  7.41$  0.53$  5.72$
|400>   Q  0.6645  5.87$  7.13$  8.86$
|401>   Q  0.6645  4.67$  6.28$  9.45$
|402>   Q  -1.3290  5.09$  6.74$  8.88$
|403>   Q  0.6645  13.27$  18.31$  17.9$
|404>   Q  0.6645  14.35$  18.31$  19.07$
|405>   Q  -1.3290  13.58$  18.36$  18.71$
|406>   Q  0.6645  11.64$  21.34$  8.14$
|407>   Q  0.6645  10.79$  20.65$  9.18$
|408>   Q  -1.3290  11.17$  20.73$  8.44$
|409>   Q  0.6645  8.08$  14.39$  20.37$
|410>   Q  0.6645  9.2$  13.36$  20.44$
|411>   Q  -1.3290  8.4$  13.6$  20.5$
|412>   Q  0.6645  1.49$  4.53$  5.81$
|413>   Q  0.6645  2.01$  3.63$  6.9$
|414>   Q  -1.3290  1.95$  4.36$  6.48$
|415>   Q  0.6645  3.97$  4.95$  5.65$
|416>   Q  0.6645  4$  4.84$  4.08$
|417>   Q  -1.3290  4.19$  4.64$  4.89$
|418>   Q  0.6645  3.81$  7.52$  16.74$
|419>   Q  0.6645  3.55$  8.79$  15.95$
|420>   Q  -1.3290  4.02$  8.19$  16.31$
|421>   Q  0.6645  9.35$  19.36$  13.5$
|422>   Q  0.6645  10.1$  20.07$  14.7$
|423>   Q  -1.3290  9.86$  19.95$  13.9$
|424>   Q  0.6645  10.22$  7.14$  2.66$
|425>   Q  0.6645  10.45$  8.63$  2.12$
|426>   Q  -1.3290  10.04$  7.99$  2.5$
|427>   Q  0.6645  4.4$  15.26$  6.18$
|428>   Q  0.6645  3.36$  14.25$  6.07$
|429>   Q  -1.3290  3.65$  14.99$  5.95$
|430>   Q  0.6645  10.71$  16.79$  17.52$
|431>   Q  0.6645  9.62$  16.94$  18.63$
|432>   Q  -1.3290  10.09$  17.18$  17.93$
|433>   Q  0.6645  18.54$  5.02$  11.23$
|434>   Q  0.6645  18.19$  6.42$  11.61$
|435>   Q  -1.3290  18.72$  5.78$  11.5$
|436>   Q  0.6645  6.46$  11.14$  4.55$
|437>   Q  0.6645  6.9$  9.69$  4.71$
|438>   Q  -1.3290  6.42$  10.32$  4.42$
|439>   Q  0.6645  11$  4.83$  8.35$
|440>   Q  0.6645  10.25$  5.92$  7.34$
|441>   Q  -1.3290  10.79$  5.59$  7.97$
|442>   Q  0.6645  11.98$  3.48$  16.28$
|443>   Q  0.6645  11.94$  4.98$  16.02$
|444>   Q  -1.3290  12.2$  4.21$  15.91$
|445>   Q  0.6645  4.73$  15.28$  14.06$
|446>   Q  0.6645  5.37$  16.61$  13.83$
|447>   Q  -1.3290  5.39$  15.79$  14.05$
|448>   Q  0.6645  15.16$  15.33$  9.13$
|449>   Q  0.6645  14.8$  15.57$  7.67$
|450>   Q  -1.3290  14.84$  15.15$  8.4$
|451>   Q  0.6645  8.92$  20.19$  5.58$
|452>   Q  0.6645  9.92$  19.59$  6.46$
|453>   Q  -1.3290  9.15$  19.69$  6.17$
|454>   Q  0.6645  6.78$  20.36$  12.21$
|455>   Q  0.6645  5.49$  20.85$  12.63$
|456>   Q  -1.3290  6.31$  20.76$  12.72$
|457>   Q  0.6645  17.04$  12.71$  7.79$
|458>   Q  0.6645  16.91$  13.19$  6.24$
|459>   Q  -1.3290  16.89$  12.63$  6.93$
|460>   Q  0.6645  14.44$  20.02$  5.43$
|461>   Q  0.6645  13.24$  20.13$  6.39$
|462>   Q  -1.3290  13.76$  20.39$  5.78$
|463>   Q  0.6645  8.34$  11.68$  1.3$
|464>   Q  0.6645  7.62$  12.43$  0.04$
|465>   Q  -1.3290  7.77$  11.82$  0.63$
|466>   Q  0.6645  14.55$  16.45$  5.56$
|467>   Q  0.6645  16.01$  16.61$  5.61$
|468>   Q  -1.3290  15.27$  16.44$  5.94$
|469>   Q  0.6645  22.19$  11.99$  11.26$
|470>   Q  0.6645  20.98$  12.71$  12.07$
|471>   Q  -1.3290  21.52$  12.07$  11.8$
|472>   Q  0.6645  1.79$  16.96$  8.36$
|473>   Q  0.6645  2.46$  15.86$  9.1$
|474>   Q  -1.3290  1.81$  16.33$  8.89$
|475>   Q  0.6645  7.79$  18.73$  7.27$
|476>   Q  0.6645  7.8$  17.24$  7.57$
|477>   Q  -1.3290  7.47$  18.02$  7.64$
|478>   Q  0.6645  18.71$  13.89$  12.47$
|479>   Q  0.6645  19.91$  14.52$  11.63$
|480>   Q  -1.3290  19.34$  13.91$  11.89$
|481>   Q  0.6645  8.47$  5.09$  13.94$
|482>   Q  0.6645  7.13$  5.65$  13.9$
|483>   Q  -1.3290  7.85$  5.45$  13.56$
|484>   Q  0.6645  3.85$  7.86$  11.59$
|485>   Q  0.6645  2.43$  7.47$  11.95$
|486>   Q  -1.3290  2.99$  8$  11.62$
|487>   Q  0.6645  10.62$  19.44$  10.74$
|488>   Q  0.6645  12.14$  19.82$  10.47$
|489>   Q  -1.3290  11.33$  19.92$  10.73$
|490>   Q  0.6645  19.9$  9.6$  10.31$
|491>   Q  0.6645  20.05$  11.03$  11.09$
|492>   Q  -1.3290  19.64$  10.36$  10.69$
|493>   Q  0.6645  5.01$  9.72$  18.86$
|494>   Q  0.6645  4.77$  9.73$  17.36$
|495>   Q  -1.3290  5.12$  10.02$  18.09$
|496>   Q  0.6645  2.28$  11.75$  10.98$
|497>   Q  0.6645  1.86$  10.71$  9.83$
|498>   Q  -1.3290  1.93$  11.45$  10.26$
|499>   Q  0.6645  8.56$  8.73$  17.15$
|500>   Q  0.6645  8$  7.38$  16.83$
|501>   Q  -1.3290  8.23$  8.19$  16.65$
|502>   Q  0.6645  10.11$  11.37$  3.06$
|503>   Q  0.6645  9.79$  12.7$  2.28$
|504>   Q  -1.3290  9.78$  11.86$  2.42$
|505>   Q  0.6645  8.32$  17$  16.96$
|506>   Q  0.6645  7.18$  16.05$  16.53$
|507>   Q  -1.3290  7.6$  16.79$  16.54$
|508>   Q  0.6645  12.66$  13.27$  18.32$
|509>   Q  0.6645  13.66$  14.41$  17.96$
|510>   Q  -1.3290  12.89$  14.01$  17.98$
|511>   Q  0.6645  21.04$  11.8$  15.4$
|512>   Q  0.6645  21.13$  11.99$  16.88$
|513>   Q  -1.3290  20.98$  12.27$  16.11$
|514>   Q  0.6645  7.81$  4.06$  1.75$
|515>   Q  0.6645  6.27$  3.81$  1.9$
|516>   Q  -1.3290  7$  4.25$  1.91$
|517>   Q  0.6645  12.63$  5.02$  11.11$
|518>   Q  0.6645  13.12$  3.64$  10.61$
|519>   Q  -1.3290  13.22$  4.41$  10.93$
|520>   Q  0.6645  18.41$  14.14$  7.34$
|521>   Q  0.6645  18.1$  15.54$  6.97$
|522>   Q  -1.3290  18.44$  14.81$  6.85$
|523>   Q  0.6645  0.94$  9.98$  3.77$
|524>   Q  0.6645  1.27$  11.07$  4.88$
|525>   Q  -1.3290  0.94$  10.34$  4.54$
|526>   Q  0.6645  16.71$  11.04$  15.79$
|527>   Q  0.6645  16.89$  10.12$  17.02$
|528>   Q  -1.3290  16.46$  10.51$  16.4$
|529>   Q  0.6645  17.06$  8.18$  10.47$
|530>   Q  0.6645  16.34$  6.88$  10.83$
|531>   Q  -1.3290  16.98$  7.47$  10.9$
|532>   Q  0.6645  10.31$  19.14$  17.26$
|533>   Q  0.6645  9.91$  20.64$  17.13$
|534>   Q  -1.3290  10.31$  19.9$  16.92$
|535>   Q  0.6645  16.34$  11.13$  19.79$
|536>   Q  0.6645  14.81$  11.39$  19.93$
|537>   Q  -1.3290  15.57$  11.09$  20.17$
|538>   Q  0.6645  4.45$  15.16$  9.73$
|539>   Q  0.6645  3.84$  13.94$  9.2$
|540>   Q  -1.3290  3.84$  14.6$  9.7$
|541>   Q  0.6645  12.7$  20.63$  16.7$
|542>   Q  0.6645  14.04$  21.35$  16.69$
|543>   Q  -1.3290  13.2$  21.28$  16.54$
|544>   Q  0.6645  18.97$  12.68$  16.2$
|545>   Q  0.6645  17.86$  13.3$  15.34$
|546>   Q  -1.3290  18.24$  13.06$  16.08$
|547>   Q  0.6645  9.9$  9.77$  0.39$
|548>   Q  0.6645  10.87$  10.8$  0.83$
|549>   Q  -1.3290  10.65$  10.06$  0.6$
|550>   Q  0.6645  11.82$  11.66$  4.94$
|551>   Q  0.6645  11.38$  10.21$  5.13$
|552>   Q  -1.3290  11.5$  10.92$  4.69$
|553>   Q  0.6645  3.46$  18.7$  11.22$
|554>   Q  0.6645  4.54$  19.34$  10.43$
|555>   Q  -1.3290  4.24$  18.85$  11.01$
|556>   Q  0.6645  7.89$  1.91$  13.32$
|557>   Q  0.6645  6.71$  0.93$  12.97$
|558>   Q  -1.3290  7.07$  1.66$  13.26$
|559>   Q  0.6645  16.83$  12.58$  10$
|560>   Q  0.6645  18.31$  13.32$  10.1$
|561>   Q  -1.3290  17.51$  13.13$  9.8$
|562>   Q  0.6645  7.46$  13.51$  4.15$
|563>   Q  0.6645  5.92$  13.39$  4.36$
|564>   Q  -1.3290  6.74$  13.35$  4.61$
|565>   Q  0.6645  13.79$  18.04$  15.49$
|566>   Q  0.6645  12.3$  18.2$  15.6$
|567>   Q  -1.3290  13.11$  18.42$  15.76$
|568>   Q  0.6645  4.24$  14.1$  2.82$
|569>   Q  0.6645  4.53$  12.6$  2.62$
|570>   Q  -1.3290  4.38$  13.27$  3.07$
|571>   Q  0.6645  17.88$  4.05$  8.27$
|572>   Q  0.6645  16.62$  3.64$  7.62$
|573>   Q  -1.3290  17.11$  4.22$  8.05$
|574>   Q  0.6645  19.01$  15.02$  15.96$
|575>   Q  0.6645  19.66$  16.33$  15.47$
|576>   Q  -1.3290  19.35$  15.78$  16.05$
|577>   Q  0.6645  8.01$  7.7$  1.84$
|578>   Q  0.6645  7.08$  6.43$  1.48$
|579>   Q  -1.3290  7.31$  7.25$  1.59$
|580>   Q  0.6645  17.38$  13.1$  19.02$
|581>   Q  0.6645  16.98$  12.19$  17.83$
|582>   Q  -1.3290  17.23$  12.37$  18.63$
|583>   Q  0.6645  14.02$  12.92$  4.59$
|584>   Q  0.6645  15.34$  12.21$  4.36$
|585>   Q  -1.3290  14.79$  12.83$  4.27$
|586>   Q  0.6645  13.27$  18.38$  7.83$
|587>   Q  0.6645  12.03$  19.24$  7.9$
|588>   Q  -1.3290  12.56$  18.73$  7.5$
|589>   Q  0.6645  10.79$  7.08$  19.25$
|590>   Q  0.6645  11.56$  7.02$  17.85$
|591>   Q  -1.3290  11.44$  7.22$  18.7$
|592>   Q  0.6645  10.12$  6.59$  16.55$
|593>   Q  0.6645  11.28$  7.07$  15.5$
|594>   Q  -1.3290  10.92$  6.63$  16.15$
|595>   Q  0.6645  14.74$  2.29$  6.74$
|596>   Q  0.6645  16.15$  2.08$  6.01$
|597>   Q  -1.3290  15.59$  2.25$  6.66$
|598>   Q  0.6645  3.19$  14.18$  13.56$
|599>   Q  0.6645  3.7$  13.3$  14.65$
|600>   Q  -1.3290  3.47$  14.01$  14.35$
|601>   Q  0.6645  15.3$  18.92$  9.47$
|602>   Q  0.6645  15.33$  19.84$  8.32$
|603>   Q  -1.3290  15.25$  19.1$  8.66$
|604>   Q  0.6645  5.48$  2.4$  8.36$
|605>   Q  0.6645  5.33$  3.25$  7.09$
|606>   Q  -1.3290  5.25$  2.56$  7.55$
|607>   Q  0.6645  9.94$  9.64$  18.89$
|608>   Q  0.6645  8.6$  10.53$  18.66$
|609>   Q  -1.3290  9.07$  9.78$  18.77$
|610>   Q  0.6645  9.87$  4.98$  11.21$
|611>   Q  0.6645  8.67$  4.41$  11.92$
|612>   Q  -1.3290  9.38$  4.33$  11.46$
|613>   Q  0.6645  10.63$  1.32$  13.25$
|614>   Q  0.6645  9.71$  0.04$  13.19$
|615>   Q  -1.3290  9.89$  0.87$  13.2$
|616>   Q  0.6645  12.22$  3.03$  14.12$
|617>   Q  0.6645  12.83$  2.67$  12.72$
|618>   Q  -1.3290  12.31$  2.61$  13.37$
|619>   Q  0.6645  7.16$  18.84$  16.1$
|620>   Q  0.6645  7.12$  19.41$  14.75$
|621>   Q  -1.3290  6.93$  19.41$  15.53$
|622>   Q  0.6645  19.39$  8.64$  7.32$
|623>   Q  0.6645  18.68$  7.42$  7.39$
|624>   Q  -1.3290  19.36$  7.85$  7.45$
|625>   Q  0.6645  7.67$  17.68$  3.72$
|626>   Q  0.6645  6.29$  17.72$  2.96$
|627>   Q  -1.3290  6.83$  17.63$  3.64$
|628>   Q  0.6645  14.58$  5.74$  3.36$
|629>   Q  0.6645  15.02$  4.28$  3.13$
|630>   Q  -1.3290  15.1$  5.12$  3.13$
|631>   Q  0.6645  8.74$  5.89$  5.78$
|632>   Q  0.6645  9.13$  7.33$  6.07$
|633>   Q  -1.3290  9.26$  6.48$  6.07$
|634>   Q  0.6645  7.48$  8.62$  21.56$
|635>   Q  0.6645  8.12$  9.02$  20.27$
|636>   Q  -1.3290  8.09$  8.65$  21.01$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.800000   10.630000    9.770000
  H      8.960000   11.120000    9.350000
  H      9.710000   10.450000   10.810000
  C     11.100000   11.280000    9.560000
  H     11.890000   10.540000    9.560000
  H     11.220000   11.750000    8.620000
  C     11.440000   12.240000   10.670000
  H     10.660000   12.940000   10.930000
  H     12.340000   12.830000   10.330000
  C     11.880000   11.500000   11.900000
  H     12.900000   11.230000   11.710000
  H     11.300000   10.570000   12.050000
  O     11.890000   12.290000   13.070000
  H     10.940000   12.570000   13.250000
  O      9.890000    9.390000    9.130000
  H      9.090000    8.920000    9.110000
  O      7.550000    9.880000   12.450000
  H      8.120000   10.620000   12.680000
  H      8.170000    9.160000   12.360000
  O     12.300000   16.110000   10.290000
  H     12.770000   16.870000   10.530000
  H     12.960000   15.410000   10.630000
  O     13.460000    8.270000   10.230000
  H     12.540000    7.940000   10.320000
  H     13.880000    7.570000    9.830000
  O     14.360000   14.360000   11.640000
  H     14.660000   13.460000   11.480000
  H     13.930000   14.510000   12.520000
  O      9.920000   16.000000   12.000000
  H      9.240000   15.360000   11.950000
  H     10.690000   15.740000   11.400000
  O      5.490000   11.280000   10.920000
  H      4.780000   11.040000   11.490000
  H      6.350000   11.070000   11.390000
  O     15.120000    5.890000    9.410000
  H     14.520000    5.250000    9.790000
  H     15.710000    5.320000    8.890000
  O      8.670000   12.620000   12.900000
  H      8.140000   13.420000   12.780000
  H      8.740000   12.610000   13.890000
  O      6.700000   10.850000    8.350000
  H      5.920000   10.880000    7.800000
  H      6.400000   10.970000    9.290000
  O      8.380000   12.710000    7.130000
  H      8.060000   12.810000    6.250000
  H      7.860000   11.930000    7.490000
  O     15.000000   11.630000   10.630000
  H     14.560000   11.600000    9.720000
  H     15.620000   10.940000   10.670000
  O      8.140000   17.790000   13.590000
  H      8.190000   17.150000   12.880000
  H      7.770000   17.320000   14.370000
  O     12.600000   13.300000    5.770000
  H     12.320000   14.240000    5.960000
  H     13.050000   12.860000    6.520000
  O     13.880000   12.610000   14.830000
  H     13.090000   12.230000   14.420000
  H     13.720000   12.540000   15.780000
  O     14.210000   12.310000    7.840000
  H     15.070000   12.220000    7.390000
  H     14.290000   13.170000    8.240000
  O     12.010000   15.790000    7.060000
  H     12.010000   16.750000    6.950000
  H     12.590000   15.750000    7.880000
  O     11.340000   17.020000   14.340000
  H     10.680000   16.770000   13.640000
  H     12.070000   17.210000   13.770000
  O      9.030000    7.740000   12.400000
  H      9.760000    7.820000   13.010000
  H      8.410000    7.070000   12.850000
  O      5.460000    7.830000   11.750000
  H      6.310000    8.340000   11.640000
  H      5.520000    7.340000   12.580000
  O     10.720000    9.040000    6.540000
  H     10.640000    9.260000    7.480000
  H     11.340000    8.330000    6.380000
  O      9.720000   18.050000    9.660000
  H      9.840000   17.210000   10.130000
  H      8.970000   17.930000    9.140000
  O     13.620000   17.790000   12.210000
  H     13.450000   18.710000   12.440000
  H     14.570000   17.670000   12.410000
  O     10.800000    6.510000   10.660000
  H     10.730000    6.730000    9.750000
  H     10.020000    7.000000   11.170000
  O     11.300000    7.920000   14.080000
  H     11.290000    8.840000   14.380000
  H     12.200000    7.850000   13.660000
  O      7.450000    7.800000    8.220000
  H      7.700000    6.990000    7.740000
  H      7.690000    8.560000    7.700000
  O      7.200000   15.090000   12.230000
  H      6.680000   15.330000   11.380000
  H      6.650000   15.300000   13.010000
  O      6.250000    9.760000   14.850000
  H      6.940000    9.330000   15.360000
  H      6.410000    9.590000   13.870000
  O     13.150000    7.230000    7.090000
  H     13.930000    7.700000    7.470000
  H     12.720000    6.770000    7.780000
  O     13.840000    7.740000   13.000000
  H     14.680000    7.310000   12.800000
  H     13.650000    8.280000   12.170000
  Q     19.400000   11.970000    8.600000
  Q     20.670000   12.200000    9.370000
  Q     20.080000   12.410000    8.810000
  Q      3.600000    8.710000    5.810000
  Q      4.960000    9.130000    5.280000
  Q      4.390000    8.570000    5.520000
  Q      9.080000   16.260000   20.910000
  Q      7.650000   16.670000   20.290000
  Q      8.480000   16.430000   20.310000
  Q     16.270000   10.230000    3.960000
  Q     14.800000    9.930000    3.910000
  Q     15.480000   10.260000    4.240000
  Q     11.180000   19.460000    4.470000
  Q     11.980000   18.300000    3.870000
  Q     11.270000   18.720000    4.070000
  Q     13.380000    7.770000    3.840000
  Q     13.390000    6.980000    5.260000
  Q     13.330000    7.090000    4.390000
  Q     19.760000    7.630000   14.790000
  Q     18.830000    8.690000   14.130000
  Q     19.400000    8.390000   14.680000
  Q      8.170000   15.100000    2.190000
  Q      9.110000   15.440000    3.300000
  Q      8.820000   14.940000    2.690000
  Q      3.950000    3.500000   13.720000
  Q      4.230000    4.420000   12.510000
  Q      4.010000    4.230000   13.320000
  Q      1.730000    8.670000    7.510000
  Q      1.490000    9.220000    6.000000
  Q      1.850000    8.750000    6.640000
  Q     17.900000   10.550000    6.900000
  Q     19.110000   10.520000    6.190000
  Q     18.680000   10.410000    6.830000
  Q     16.540000    9.840000    8.580000
  Q     17.800000   10.240000    9.340000
  Q     17.030000    9.910000    9.260000
  Q      6.420000   13.790000   16.790000
  Q      5.740000   14.480000   15.720000
  Q      6.000000   14.410000   16.510000
  Q      5.170000    1.230000   10.900000
  Q      6.300000    2.280000   10.900000
  Q      5.620000    1.900000   10.600000
  Q     21.510000   10.970000   13.370000
  Q     20.750000    9.860000   14.350000
  Q     21.300000   10.510000   14.120000
  Q      4.070000    7.240000    4.080000
  Q      4.200000    6.810000    2.570000
  Q      3.830000    6.860000    3.330000
  Q      0.840000    6.190000   13.400000
  Q      2.330000    5.850000   13.710000
  Q      1.680000    6.360000   13.510000
  Q     14.990000   11.650000    1.660000
  Q     15.020000   10.970000    0.240000
  Q     14.670000   11.250000    0.980000
  Q      8.570000   12.260000   16.390000
  Q      9.570000   13.450000   16.050000
  Q      9.110000   12.730000   15.910000
  Q     20.130000    7.700000    9.180000
  Q     20.010000    7.440000   10.660000
  Q     20.390000    7.760000    9.970000
  Q      6.370000   16.930000    9.270000
  Q      5.450000   17.360000   10.370000
  Q      5.910000   16.800000    9.950000
  Q     17.020000   14.930000   10.070000
  Q     17.070000   16.360000    9.530000
  Q     16.990000   15.760000   10.140000
  Q     16.780000   17.690000   12.320000
  Q     16.240000   16.340000   12.060000
  Q     16.370000   17.000000   12.530000
  Q      4.420000    8.860000    8.550000
  Q      4.510000    9.860000    9.710000
  Q      4.260000    9.590000    8.950000
  Q     14.180000   10.390000   17.930000
  Q     12.900000   10.710000   18.680000
  Q     13.580000   10.890000   18.220000
  Q     17.570000   13.830000    3.190000
  Q     16.070000   13.950000    3.150000
  Q     16.850000   13.980000    2.840000
  Q     12.540000   13.730000    1.180000
  Q     13.240000   12.480000    0.720000
  Q     12.960000   13.280000    0.620000
  Q      3.410000    4.700000   10.210000
  Q      4.470000    3.560000   10.480000
  Q      4.180000    4.360000   10.530000
  Q     11.760000    8.930000   19.360000
  Q     11.370000    9.580000   20.560000
  Q     11.560000    9.580000   19.760000
  Q      5.980000   11.270000    1.410000
  Q      5.500000   10.480000    2.630000
  Q      5.400000   10.890000    1.900000
  Q      5.560000   18.940000    8.450000
  Q      5.930000   20.370000    8.710000
  Q      5.410000   19.720000    8.730000
  Q     15.600000   19.930000   11.590000
  Q     16.650000   20.090000   10.430000
  Q     16.220000   19.690000   11.060000
  Q     17.600000    7.780000    3.720000
  Q     16.950000    6.400000    3.850000
  Q     17.550000    6.950000    3.950000
  Q     16.650000    6.960000   14.450000
  Q     16.070000    5.720000   13.750000
  Q     16.340000    6.510000   13.800000
  Q      7.000000    5.210000    3.980000
  Q      6.860000    6.680000    4.200000
  Q      7.150000    5.910000    4.400000
  Q      7.390000   12.620000   18.560000
  Q      6.640000   11.340000   17.990000
  Q      7.250000   11.960000   18.030000
  Q     17.120000    8.780000   12.460000
  Q     17.810000    9.940000   12.070000
  Q     17.310000    9.540000   12.570000
  Q      2.620000   16.530000    6.350000
  Q      1.210000   17.190000    6.000000
  Q      1.960000   17.100000    6.420000
  Q      2.730000   13.310000    4.440000
  Q      1.270000   13.690000    4.720000
  Q      1.940000   13.200000    4.770000
  Q      5.410000   18.670000   14.670000
  Q      4.930000   18.540000   13.220000
  Q      4.920000   18.410000   14.030000
  Q      9.780000    3.090000    8.330000
  Q      9.990000    3.590000    9.790000
  Q     10.200000    3.150000    9.090000
  Q     16.360000    8.350000    6.780000
  Q     15.880000    9.680000    6.070000
  Q     16.010000    9.140000    6.740000
  Q     18.540000   18.630000   17.210000
  Q     18.240000   17.130000   17.150000
  Q     18.070000   17.920000   17.370000
  Q     11.530000   13.040000   20.960000
  Q     10.890000   11.820000   20.230000
  Q     10.940000   12.610000   20.540000
  Q     16.490000   11.220000   13.420000
  Q     15.600000   12.260000   14.420000
  Q     16.270000   11.970000   13.900000
  Q     11.470000   15.700000    1.610000
  Q     11.020000   14.840000    2.850000
  Q     11.570000   15.160000    2.260000
  Q      2.950000    9.840000   12.490000
  Q      3.260000   10.970000   13.500000
  Q      3.170000   10.620000   12.740000
  Q     15.670000   15.350000   17.260000
  Q     16.000000   14.800000   18.630000
  Q     15.510000   15.120000   18.050000
  Q     13.240000   16.470000    3.280000
  Q     14.240000   17.640000    3.200000
  Q     13.530000   17.220000    3.480000
  Q     12.290000   15.560000   19.130000
  Q     12.630000   17.060000   19.420000
  Q     12.450000   16.220000   19.620000
  Q      2.750000   12.180000    8.280000
  Q      2.430000   12.700000    6.920000
  Q      2.820000   12.710000    7.660000
  Q      2.430000    2.400000    9.010000
  Q      3.470000    1.990000    7.960000
  Q      2.690000    2.080000    8.280000
  Q     13.540000    9.810000    2.230000
  Q     12.640000    9.940000    3.450000
  Q     13.120000    9.530000    2.900000
  Q     12.480000    1.390000    7.580000
  Q     11.640000    1.690000    8.810000
  Q     12.270000    1.290000    8.370000
  Q     19.500000   16.870000   12.150000
  Q     18.520000   16.630000   11.080000
  Q     19.000000   17.100000   11.520000
  Q      6.750000    5.190000    6.410000
  Q      6.040000    5.680000    7.650000
  Q      6.620000    5.230000    7.260000
  Q      5.150000    7.230000   14.630000
  Q      4.880000    5.770000   14.120000
  Q      5.340000    6.470000   14.270000
  Q      2.160000    8.690000    9.840000
  Q      0.640000    8.440000    9.730000
  Q      1.420000    8.590000    9.440000
  Q      1.240000   14.330000   11.960000
  Q      2.650000   14.290000   11.330000
  Q      2.080000   14.480000   11.930000
  Q     17.350000    6.540000    5.820000
  Q     16.950000    5.830000    7.140000
  Q     17.090000    6.510000    6.630000
  Q     12.320000    9.960000   16.440000
  Q     11.120000   10.910000   16.290000
  Q     11.600000   10.240000   16.100000
  Q     15.060000    9.320000   15.760000
  Q     14.150000    8.510000   14.800000
  Q     14.420000    8.800000   15.520000
  Q     15.810000   17.120000   14.590000
  Q     15.970000   17.500000   16.140000
  Q     15.720000   17.030000   15.430000
  Q     18.520000    5.720000   15.930000
  Q     18.840000    7.130000   16.440000
  Q     18.380000    6.440000   16.330000
  Q     14.250000   21.210000   12.900000
  Q     15.650000   22.030000   12.790000
  Q     14.930000   21.620000   12.510000
  Q     17.260000   15.550000   13.870000
  Q     17.000000   13.990000   13.750000
  Q     17.490000   14.700000   13.850000
  Q     22.140000   15.160000    8.160000
  Q     20.830000   14.300000    8.430000
  Q     21.330000   14.890000    8.070000
  Q     16.710000   17.790000    7.670000
  Q     18.070000   17.830000    8.380000
  Q     17.440000   17.480000    7.960000
  Q     18.440000   17.760000    6.100000
  Q     17.520000   18.330000    5.020000
  Q     18.140000   17.840000    5.330000
  Q      7.920000    5.210000   17.370000
  Q      8.640000    5.930000   18.620000
  Q      8.390000    5.790000   17.790000
  Q      6.510000   16.530000    5.420000
  Q      6.290000   14.960000    5.540000
  Q      6.270000   15.770000    5.760000
  Q     18.880000   14.570000    4.820000
  Q     19.360000   14.880000    3.510000
  Q     19.150000   14.350000    4.080000
  Q     11.670000    5.970000    3.830000
  Q     10.470000    5.420000    4.540000
  Q     10.970000    5.590000    3.840000
  Q      8.870000   14.810000    7.720000
  Q      9.930000   15.910000    7.790000
  Q      9.150000   15.610000    7.740000
  Q      2.460000    5.670000    7.900000
  Q      2.280000    6.790000    8.930000
  Q      2.370000    6.000000    8.680000
  Q     11.890000   20.210000   13.120000
  Q     12.950000   19.850000   14.230000
  Q     12.660000   20.070000   13.460000
  Q      9.950000    3.600000   13.610000
  Q     10.360000    3.910000   15.060000
  Q      9.810000    3.730000   14.440000
  Q      9.230000   16.140000    5.610000
  Q     10.040000   17.230000    4.750000
  Q      9.450000   16.590000    4.900000
  Q     13.590000    7.450000   18.910000
  Q     14.450000    7.540000   17.540000
  Q     14.300000    7.610000   18.380000
  Q     10.900000   15.420000   15.570000
  Q     11.510000   14.760000   16.800000
  Q     10.880000   15.070000   16.330000
  Q     17.010000    8.150000   18.400000
  Q     17.620000    9.130000   19.380000
  Q     17.550000    8.790000   18.610000
  Q      7.950000    2.340000    6.670000
  Q      7.910000    3.810000    7.140000
  Q      8.250000    3.050000    7.100000
  Q     10.140000    4.280000    2.450000
  Q      9.960000    3.810000    0.960000
  Q      9.820000    3.790000    1.830000
  Q      4.580000   15.510000   17.220000
  Q      3.150000   14.900000   17.300000
  Q      3.720000   15.530000   17.280000
  Q      9.230000    1.740000    9.740000
  Q      8.940000    1.230000   11.050000
  Q      8.780000    1.310000   10.280000
  Q      7.840000   21.830000    8.790000
  Q      8.140000   20.700000    7.790000
  Q      7.650000   21.270000    8.180000
  Q      9.260000    9.120000    5.670000
  Q      8.780000    8.470000    4.290000
  Q      8.710000    8.750000    5.110000
  Q     15.020000    3.230000   14.030000
  Q     14.320000    4.170000   13.020000
  Q     14.820000    3.960000   13.640000
  Q      4.660000   10.720000   15.150000
  Q      3.450000   11.260000   15.970000
  Q      4.010000   11.210000   15.310000
  Q      7.460000    0.210000    6.580000
  Q      7.130000    0.160000    4.970000
  Q      7.410000    0.530000    5.720000
  Q      5.870000    7.130000    8.860000
  Q      4.670000    6.280000    9.450000
  Q      5.090000    6.740000    8.880000
  Q     13.270000   18.310000   17.900000
  Q     14.350000   18.310000   19.070000
  Q     13.580000   18.360000   18.710000
  Q     11.640000   21.340000    8.140000
  Q     10.790000   20.650000    9.180000
  Q     11.170000   20.730000    8.440000
  Q      8.080000   14.390000   20.370000
  Q      9.200000   13.360000   20.440000
  Q      8.400000   13.600000   20.500000
  Q      1.490000    4.530000    5.810000
  Q      2.010000    3.630000    6.900000
  Q      1.950000    4.360000    6.480000
  Q      3.970000    4.950000    5.650000
  Q      4.000000    4.840000    4.080000
  Q      4.190000    4.640000    4.890000
  Q      3.810000    7.520000   16.740000
  Q      3.550000    8.790000   15.950000
  Q      4.020000    8.190000   16.310000
  Q      9.350000   19.360000   13.500000
  Q     10.100000   20.070000   14.700000
  Q      9.860000   19.950000   13.900000
  Q     10.220000    7.140000    2.660000
  Q     10.450000    8.630000    2.120000
  Q     10.040000    7.990000    2.500000
  Q      4.400000   15.260000    6.180000
  Q      3.360000   14.250000    6.070000
  Q      3.650000   14.990000    5.950000
  Q     10.710000   16.790000   17.520000
  Q      9.620000   16.940000   18.630000
  Q     10.090000   17.180000   17.930000
  Q     18.540000    5.020000   11.230000
  Q     18.190000    6.420000   11.610000
  Q     18.720000    5.780000   11.500000
  Q      6.460000   11.140000    4.550000
  Q      6.900000    9.690000    4.710000
  Q      6.420000   10.320000    4.420000
  Q     11.000000    4.830000    8.350000
  Q     10.250000    5.920000    7.340000
  Q     10.790000    5.590000    7.970000
  Q     11.980000    3.480000   16.280000
  Q     11.940000    4.980000   16.020000
  Q     12.200000    4.210000   15.910000
  Q      4.730000   15.280000   14.060000
  Q      5.370000   16.610000   13.830000
  Q      5.390000   15.790000   14.050000
  Q     15.160000   15.330000    9.130000
  Q     14.800000   15.570000    7.670000
  Q     14.840000   15.150000    8.400000
  Q      8.920000   20.190000    5.580000
  Q      9.920000   19.590000    6.460000
  Q      9.150000   19.690000    6.170000
  Q      6.780000   20.360000   12.210000
  Q      5.490000   20.850000   12.630000
  Q      6.310000   20.760000   12.720000
  Q     17.040000   12.710000    7.790000
  Q     16.910000   13.190000    6.240000
  Q     16.890000   12.630000    6.930000
  Q     14.440000   20.020000    5.430000
  Q     13.240000   20.130000    6.390000
  Q     13.760000   20.390000    5.780000
  Q      8.340000   11.680000    1.300000
  Q      7.620000   12.430000    0.040000
  Q      7.770000   11.820000    0.630000
  Q     14.550000   16.450000    5.560000
  Q     16.010000   16.610000    5.610000
  Q     15.270000   16.440000    5.940000
  Q     22.190000   11.990000   11.260000
  Q     20.980000   12.710000   12.070000
  Q     21.520000   12.070000   11.800000
  Q      1.790000   16.960000    8.360000
  Q      2.460000   15.860000    9.100000
  Q      1.810000   16.330000    8.890000
  Q      7.790000   18.730000    7.270000
  Q      7.800000   17.240000    7.570000
  Q      7.470000   18.020000    7.640000
  Q     18.710000   13.890000   12.470000
  Q     19.910000   14.520000   11.630000
  Q     19.340000   13.910000   11.890000
  Q      8.470000    5.090000   13.940000
  Q      7.130000    5.650000   13.900000
  Q      7.850000    5.450000   13.560000
  Q      3.850000    7.860000   11.590000
  Q      2.430000    7.470000   11.950000
  Q      2.990000    8.000000   11.620000
  Q     10.620000   19.440000   10.740000
  Q     12.140000   19.820000   10.470000
  Q     11.330000   19.920000   10.730000
  Q     19.900000    9.600000   10.310000
  Q     20.050000   11.030000   11.090000
  Q     19.640000   10.360000   10.690000
  Q      5.010000    9.720000   18.860000
  Q      4.770000    9.730000   17.360000
  Q      5.120000   10.020000   18.090000
  Q      2.280000   11.750000   10.980000
  Q      1.860000   10.710000    9.830000
  Q      1.930000   11.450000   10.260000
  Q      8.560000    8.730000   17.150000
  Q      8.000000    7.380000   16.830000
  Q      8.230000    8.190000   16.650000
  Q     10.110000   11.370000    3.060000
  Q      9.790000   12.700000    2.280000
  Q      9.780000   11.860000    2.420000
  Q      8.320000   17.000000   16.960000
  Q      7.180000   16.050000   16.530000
  Q      7.600000   16.790000   16.540000
  Q     12.660000   13.270000   18.320000
  Q     13.660000   14.410000   17.960000
  Q     12.890000   14.010000   17.980000
  Q     21.040000   11.800000   15.400000
  Q     21.130000   11.990000   16.880000
  Q     20.980000   12.270000   16.110000
  Q      7.810000    4.060000    1.750000
  Q      6.270000    3.810000    1.900000
  Q      7.000000    4.250000    1.910000
  Q     12.630000    5.020000   11.110000
  Q     13.120000    3.640000   10.610000
  Q     13.220000    4.410000   10.930000
  Q     18.410000   14.140000    7.340000
  Q     18.100000   15.540000    6.970000
  Q     18.440000   14.810000    6.850000
  Q      0.940000    9.980000    3.770000
  Q      1.270000   11.070000    4.880000
  Q      0.940000   10.340000    4.540000
  Q     16.710000   11.040000   15.790000
  Q     16.890000   10.120000   17.020000
  Q     16.460000   10.510000   16.400000
  Q     17.060000    8.180000   10.470000
  Q     16.340000    6.880000   10.830000
  Q     16.980000    7.470000   10.900000
  Q     10.310000   19.140000   17.260000
  Q      9.910000   20.640000   17.130000
  Q     10.310000   19.900000   16.920000
  Q     16.340000   11.130000   19.790000
  Q     14.810000   11.390000   19.930000
  Q     15.570000   11.090000   20.170000
  Q      4.450000   15.160000    9.730000
  Q      3.840000   13.940000    9.200000
  Q      3.840000   14.600000    9.700000
  Q     12.700000   20.630000   16.700000
  Q     14.040000   21.350000   16.690000
  Q     13.200000   21.280000   16.540000
  Q     18.970000   12.680000   16.200000
  Q     17.860000   13.300000   15.340000
  Q     18.240000   13.060000   16.080000
  Q      9.900000    9.770000    0.390000
  Q     10.870000   10.800000    0.830000
  Q     10.650000   10.060000    0.600000
  Q     11.820000   11.660000    4.940000
  Q     11.380000   10.210000    5.130000
  Q     11.500000   10.920000    4.690000
  Q      3.460000   18.700000   11.220000
  Q      4.540000   19.340000   10.430000
  Q      4.240000   18.850000   11.010000
  Q      7.890000    1.910000   13.320000
  Q      6.710000    0.930000   12.970000
  Q      7.070000    1.660000   13.260000
  Q     16.830000   12.580000   10.000000
  Q     18.310000   13.320000   10.100000
  Q     17.510000   13.130000    9.800000
  Q      7.460000   13.510000    4.150000
  Q      5.920000   13.390000    4.360000
  Q      6.740000   13.350000    4.610000
  Q     13.790000   18.040000   15.490000
  Q     12.300000   18.200000   15.600000
  Q     13.110000   18.420000   15.760000
  Q      4.240000   14.100000    2.820000
  Q      4.530000   12.600000    2.620000
  Q      4.380000   13.270000    3.070000
  Q     17.880000    4.050000    8.270000
  Q     16.620000    3.640000    7.620000
  Q     17.110000    4.220000    8.050000
  Q     19.010000   15.020000   15.960000
  Q     19.660000   16.330000   15.470000
  Q     19.350000   15.780000   16.050000
  Q      8.010000    7.700000    1.840000
  Q      7.080000    6.430000    1.480000
  Q      7.310000    7.250000    1.590000
  Q     17.380000   13.100000   19.020000
  Q     16.980000   12.190000   17.830000
  Q     17.230000   12.370000   18.630000
  Q     14.020000   12.920000    4.590000
  Q     15.340000   12.210000    4.360000
  Q     14.790000   12.830000    4.270000
  Q     13.270000   18.380000    7.830000
  Q     12.030000   19.240000    7.900000
  Q     12.560000   18.730000    7.500000
  Q     10.790000    7.080000   19.250000
  Q     11.560000    7.020000   17.850000
  Q     11.440000    7.220000   18.700000
  Q     10.120000    6.590000   16.550000
  Q     11.280000    7.070000   15.500000
  Q     10.920000    6.630000   16.150000
  Q     14.740000    2.290000    6.740000
  Q     16.150000    2.080000    6.010000
  Q     15.590000    2.250000    6.660000
  Q      3.190000   14.180000   13.560000
  Q      3.700000   13.300000   14.650000
  Q      3.470000   14.010000   14.350000
  Q     15.300000   18.920000    9.470000
  Q     15.330000   19.840000    8.320000
  Q     15.250000   19.100000    8.660000
  Q      5.480000    2.400000    8.360000
  Q      5.330000    3.250000    7.090000
  Q      5.250000    2.560000    7.550000
  Q      9.940000    9.640000   18.890000
  Q      8.600000   10.530000   18.660000
  Q      9.070000    9.780000   18.770000
  Q      9.870000    4.980000   11.210000
  Q      8.670000    4.410000   11.920000
  Q      9.380000    4.330000   11.460000
  Q     10.630000    1.320000   13.250000
  Q      9.710000    0.040000   13.190000
  Q      9.890000    0.870000   13.200000
  Q     12.220000    3.030000   14.120000
  Q     12.830000    2.670000   12.720000
  Q     12.310000    2.610000   13.370000
  Q      7.160000   18.840000   16.100000
  Q      7.120000   19.410000   14.750000
  Q      6.930000   19.410000   15.530000
  Q     19.390000    8.640000    7.320000
  Q     18.680000    7.420000    7.390000
  Q     19.360000    7.850000    7.450000
  Q      7.670000   17.680000    3.720000
  Q      6.290000   17.720000    2.960000
  Q      6.830000   17.630000    3.640000
  Q     14.580000    5.740000    3.360000
  Q     15.020000    4.280000    3.130000
  Q     15.100000    5.120000    3.130000
  Q      8.740000    5.890000    5.780000
  Q      9.130000    7.330000    6.070000
  Q      9.260000    6.480000    6.070000
  Q      7.480000    8.620000   21.560000
  Q      8.120000    9.020000   20.270000
  Q      8.090000    8.650000   21.010000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.519316   20.087789   18.462624
   1 H     1.0000    0     1.008   16.931946   21.013755   17.668939
   2 H     1.0000    0     1.008   18.349241   19.747638   20.427940
   3 C     6.0000    0    12.011   20.975960   21.316111   18.065782
   4 H     1.0000    0     1.008   22.468844   19.917713   18.065782
   5 H     1.0000    0     1.008   21.202727   22.204282   16.289439
   6 C     6.0000    0    12.011   21.618467   23.130248   20.163378
   7 H     1.0000    0     1.008   20.144481   24.453056   20.654707
   8 H     1.0000    0     1.008   23.319220   24.245186   19.520871
   9 C     6.0000    0    12.011   22.449946   21.731851   22.487741
  10 H     1.0000    0     1.008   24.377467   21.221624   22.128693
  11 H     1.0000    0     1.008   21.353905   19.974405   22.771200
  12 O     8.0000    0    15.999   22.468844   23.224734   24.698721
  13 H     1.0000    0     1.008   20.673604   23.753858   25.038871
  14 O     8.0000    0    15.999   18.689391   17.744528   17.253200
  15 H     1.0000    0     1.008   17.177611   16.856357   17.215405
  16 O     8.0000    0    15.999   14.267432   18.670494   23.527090
  17 H     1.0000    0     1.008   15.344576   20.068892   23.961727
  18 H     1.0000    0     1.008   15.439063   17.309891   23.357015
  19 O     8.0000    0    15.999   23.243631   30.443488   19.445282
  20 H     1.0000    0     1.008   24.131803   31.879680   19.898816
  21 H     1.0000    0     1.008   24.490851   29.120680   20.087789
  22 O     8.0000    0    15.999   25.435714   15.628035   19.331898
  23 H     1.0000    0     1.008   23.697166   15.004426   19.501974
  24 H     1.0000    0     1.008   26.229399   14.305227   18.576008
  25 O     8.0000    0    15.999   27.136467   27.136467   21.996412
  26 H     1.0000    0     1.008   27.703385   25.435714   21.694056
  27 H     1.0000    0     1.008   26.323885   27.419926   23.659371
  28 O     8.0000    0    15.999   18.746083   30.235618   22.676714
  29 H     1.0000    0     1.008   17.461069   29.026193   22.582227
  30 H     1.0000    0     1.008   20.201172   29.744289   21.542878
  31 O     8.0000    0    15.999   10.374596   21.316111   20.635809
  32 H     1.0000    0     1.008    9.032891   20.862577   21.712953
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  34 O     8.0000    0    15.999   28.572659   11.130487   17.782323
  35 H     1.0000    0     1.008   27.438823    9.921062   18.500419
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  38 H     1.0000    0     1.008   15.382371   25.360125   24.150700
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  42 H     1.0000    0     1.008   12.094247   20.730296   17.555556
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  63 H     1.0000    0     1.008   23.791652   29.763187   14.891042
  64 O     8.0000    0    15.999   21.429494   32.163139   27.098673
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  67 O     8.0000    0    15.999   17.064227   14.626480   23.432604
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  69 H     1.0000    0     1.008   15.892597   13.360364   24.282981
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 293 Q     0.6645    0     0.000   35.602440   13.473747   31.067098
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 332 Q     0.6645    0     0.000   19.577563    7.388829   28.459276
 333 Q    -1.3290    0     0.000   18.538213    7.048678   27.287645
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 338 Q     0.6645    0     0.000   27.306543   14.248535   33.145796
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 341 Q     0.6645    0     0.000   21.750748   27.892358   31.747399
 342 Q    -1.3290    0     0.000   20.560220   28.478173   30.859228
 343 Q     0.6645    0     0.000   32.144242   15.401268   34.770961
 344 Q     0.6645    0     0.000   33.296974   17.253200   36.622892
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 349 Q     0.6645    0     0.000   19.161823    8.088028    4.629829
 350 Q     0.6645    0     0.000   18.821672    7.199857    1.814137
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 352 Q     0.6645    0     0.000    8.654946   29.309652   32.541084
 353 Q     0.6645    0     0.000    5.952637   28.156919   32.692262
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 365 Q     0.6645    0     0.000   27.060878    7.880158   24.604234
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 368 Q     0.6645    0     0.000    6.519555   21.278316   30.178926
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 397 Q     0.6645    0     0.000   19.313001   13.492645    5.026672
 398 Q     0.6645    0     0.000   19.747638   16.308337    4.006219
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 401 Q     0.6645    0     0.000    6.349480   26.928597   11.470638
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 406 Q     0.6645    0     0.000   35.035523    9.486425   21.221624
 407 Q     0.6645    0     0.000   34.374118   12.132042   21.939720
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 414 Q    -1.3290    0     0.000   20.390145   10.563569   15.061117
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 416 Q     0.6645    0     0.000   22.563330    9.410836   30.273413
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 421 Q     0.6645    0     0.000   28.648248   28.969502   17.253200
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 430 Q     0.6645    0     0.000   32.200933   24.018419   14.720967
 431 Q     0.6645    0     0.000   31.955269   24.925488   11.791891
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 434 Q     0.6645    0     0.000   25.019974   38.040187   12.075350
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 440 Q     0.6645    0     0.000   30.254515   31.388351   10.601364
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 451 Q     0.6645    0     0.000   35.356776   26.248296   23.564885
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 466 Q     0.6645    0     0.000    9.467528   18.368138   35.640235
 467 Q     0.6645    0     0.000    9.013994   18.387035   32.805646
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 491 Q     0.6645    0     0.000   24.793207    6.878603   20.049994
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 494 Q     0.6645    0     0.000   34.204043   29.366344   13.171391
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 497 Q     0.6645    0     0.000    2.399952   20.919268    9.221864
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 499 Q     0.6645    0     0.000   31.577324   20.862577   29.838776
 500 Q     0.6645    0     0.000   31.917474   19.124028   32.163139
 501 Q    -1.3290    0     0.000   31.104892   19.861022   30.991509
 502 Q     0.6645    0     0.000   32.238728   15.457960   19.785433
 503 Q     0.6645    0     0.000   30.878125   13.001316   20.465734
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 505 Q     0.6645    0     0.000   19.483076   36.169358   32.616673
 506 Q     0.6645    0     0.000   18.727186   39.003947   32.371009
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 508 Q     0.6645    0     0.000   30.878125   21.032652   37.397680
 509 Q     0.6645    0     0.000   27.986844   21.523981   37.662242
 510 Q    -1.3290    0     0.000   29.423036   20.957063   38.115776
 511 Q     0.6645    0     0.000    8.409281   28.648248   18.387035
 512 Q     0.6645    0     0.000    7.256548   26.342782   17.385480
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 514 Q     0.6645    0     0.000   23.999522   38.985050   31.558426
 515 Q     0.6645    0     0.000   26.531755   40.345653   31.539529
 516 Q    -1.3290    0     0.000   24.944385   40.213372   31.256070
 517 Q     0.6645    0     0.000   35.848105   23.961727   30.613563
 518 Q     0.6645    0     0.000   33.750509   25.133358   28.988399
 519 Q    -1.3290    0     0.000   34.468605   24.679823   30.386796
 520 Q     0.6645    0     0.000   18.708289   18.462624    0.736993
 521 Q     0.6645    0     0.000   20.541323   20.409042    1.568473
 522 Q    -1.3290    0     0.000   20.125583   19.010645    1.133836
 523 Q     0.6645    0     0.000   22.336563   22.034207    9.335247
 524 Q     0.6645    0     0.000   21.505083   19.294104    9.694295
 525 Q    -1.3290    0     0.000   21.731851   20.635809    8.862816
 526 Q     0.6645    0     0.000    6.538452   35.337879   21.202727
 527 Q     0.6645    0     0.000    8.579357   36.547303   19.709844
 528 Q    -1.3290    0     0.000    8.012439   35.621338   20.805885
 529 Q     0.6645    0     0.000   14.909939    3.609377   25.171152
 530 Q     0.6645    0     0.000   12.680062    1.757445   24.509748
 531 Q    -1.3290    0     0.000   13.360364    3.136945   25.057769
 532 Q     0.6645    0     0.000   31.804091   23.772755   18.897261
 533 Q     0.6645    0     0.000   34.600886   25.171152   19.086234
 534 Q    -1.3290    0     0.000   33.089105   24.812104   18.519316
 535 Q     0.6645    0     0.000   14.097357   25.530200    7.842363
 536 Q     0.6645    0     0.000   11.187179   25.303433    8.239206
 537 Q    -1.3290    0     0.000   12.736754   25.227844    8.711637
 538 Q     0.6645    0     0.000   26.059323   34.090659   29.271858
 539 Q     0.6645    0     0.000   23.243631   34.393016   29.479728
 540 Q    -1.3290    0     0.000   24.774310   34.808755   29.782084
 541 Q     0.6645    0     0.000    8.012439   26.645138    5.329028
 542 Q     0.6645    0     0.000    8.560459   23.810549    4.951082
 543 Q    -1.3290    0     0.000    8.277000   25.076666    5.801459
 544 Q     0.6645    0     0.000   33.788303    7.653391   15.628035
 545 Q     0.6645    0     0.000   31.407248    6.878603   14.399713
 546 Q    -1.3290    0     0.000   32.333214    7.974644   15.212295
 547 Q     0.6645    0     0.000   35.923694   28.383687   30.160029
 548 Q     0.6645    0     0.000   37.152016   30.859228   29.234063
 549 Q    -1.3290    0     0.000   36.566201   29.819878   30.330104
 550 Q     0.6645    0     0.000   15.136706   14.550891    3.477096
 551 Q     0.6645    0     0.000   13.379261   12.150939    2.796795
 552 Q    -1.3290    0     0.000   13.813898   13.700514    3.004665
 553 Q     0.6645    0     0.000   32.843440   24.755412   35.942591
 554 Q     0.6645    0     0.000   32.087550   23.035762   33.693817
 555 Q    -1.3290    0     0.000   32.559981   23.375912   35.205598
 556 Q     0.6645    0     0.000   26.493960   24.415262    8.673843
 557 Q     0.6645    0     0.000   28.988399   23.073556    8.239206
 558 Q    -1.3290    0     0.000   27.949050   24.245186    8.069131
 559 Q     0.6645    0     0.000   25.076666   34.733166   14.796556
 560 Q     0.6645    0     0.000   22.733405   36.358331   14.928836
 561 Q    -1.3290    0     0.000   23.734960   35.394570   14.172946
 562 Q     0.6645    0     0.000   20.390145   13.379261   36.377228
 563 Q     0.6645    0     0.000   21.845234   13.265877   33.731611
 564 Q    -1.3290    0     0.000   21.618467   13.643823   35.337879
 565 Q     0.6645    0     0.000   19.124028   12.453295   31.274968
 566 Q     0.6645    0     0.000   21.316111   13.360364   29.290755
 567 Q    -1.3290    0     0.000   20.635809   12.528884   30.519077
 568 Q     0.6645    0     0.000   27.854563    4.327473   12.736754
 569 Q     0.6645    0     0.000   30.519077    3.930630   11.357254
 570 Q    -1.3290    0     0.000   29.460830    4.251884   12.585576
 571 Q     0.6645    0     0.000    6.028226   26.796317   25.624686
 572 Q     0.6645    0     0.000    6.991987   25.133358   27.684488
 573 Q    -1.3290    0     0.000    6.557350   26.475063   27.117570
 574 Q     0.6645    0     0.000   28.912810   35.753618   17.895706
 575 Q     0.6645    0     0.000   28.969502   37.492166   15.722521
 576 Q    -1.3290    0     0.000   28.818324   36.093769   16.365028
 577 Q     0.6645    0     0.000   10.355699    4.535343   15.798110
 578 Q     0.6645    0     0.000   10.072240    6.141610   13.398158
 579 Q    -1.3290    0     0.000    9.921062    4.837699   14.267432
 580 Q     0.6645    0     0.000   18.783878   18.216960   35.696927
 581 Q     0.6645    0     0.000   16.251645   19.898816   35.262290
 582 Q    -1.3290    0     0.000   17.139816   18.481522   35.470160
 583 Q     0.6645    0     0.000   18.651597    9.410836   21.183830
 584 Q     0.6645    0     0.000   16.383926    8.333692   22.525536
 585 Q    -1.3290    0     0.000   17.725631    8.182514   21.656261
 586 Q     0.6645    0     0.000   20.087789    2.494438   25.038871
 587 Q     0.6645    0     0.000   18.349241    0.075589   24.925488
 588 Q    -1.3290    0     0.000   18.689391    1.644062   24.944385
 589 Q     0.6645    0     0.000   23.092453    5.725870   26.682933
 590 Q     0.6645    0     0.000   24.245186    5.045569   24.037316
 591 Q    -1.3290    0     0.000   23.262529    4.932185   25.265638
 592 Q     0.6645    0     0.000   13.530439   35.602440   30.424591
 593 Q     0.6645    0     0.000   13.454850   36.679584   27.873460
 594 Q    -1.3290    0     0.000   13.095802   36.679584   29.347447
 595 Q     0.6645    0     0.000   36.641790   16.327234   13.832795
 596 Q     0.6645    0     0.000   35.300084   14.021768   13.965076
 597 Q    -1.3290    0     0.000   36.585098   14.834350   14.078460
 598 Q     0.6645    0     0.000   14.494199   33.410358    7.029781
 599 Q     0.6645    0     0.000   11.886377   33.485947    5.593589
 600 Q    -1.3290    0     0.000   12.906829   33.315872    6.878603
 601 Q     0.6645    0     0.000   27.552207   10.847028    6.349480
 602 Q     0.6645    0     0.000   28.383687    8.088028    5.914843
 603 Q    -1.3290    0     0.000   28.534865    9.675398    5.914843
 604 Q     0.6645    0     0.000   16.516206   11.130487   10.922617
 605 Q     0.6645    0     0.000   17.253200   13.851693   11.470638
 606 Q    -1.3290    0     0.000   17.498864   12.245425   11.470638
 607 Q     0.6645    0     0.000   14.135151   16.289439   40.742495
 608 Q     0.6645    0     0.000   15.344576   17.045330   38.304749
 609 Q    -1.3290    0     0.000   15.287884   16.346131   39.703146

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.059292216530     0.00000000     0.00000000
 H      1   2   0     1.059292216530   113.60938110     0.00000000
 C      1   2   3     1.468536686637   116.13800386   235.38745890
 H      4   1   2     1.082450922675   110.08894875   208.11183632
 H      4   1   2     1.057780695608   115.09808410   323.64991613
 C      4   1   2     1.506419596261   112.11689820    90.72231154
 H      7   4   1     1.079814798935   115.30921627   310.86009857
 H      7   4   1     1.128583182579   106.92717367   190.72764108
 C      7   4   1     1.501366044641   110.83683575    75.97680609
 H     10   7   4     1.072100741535   104.93739140    79.27585963
 H     10   7   4     1.106254943492   111.82591857   322.29357819
 O     10   7   4     1.411771936256   113.90494908   195.15218737
 H     13  10   7     1.006628034579   107.28698936    63.63906401
 O      1   2   3     1.398320421077   106.24632901   118.23543203
 H     15   1   2     0.928062497895   113.79554474   310.51814317
 O      3   1   2     2.771299334247   133.01374065    33.06303025
 H     17   3   1     0.961977130705    61.40874707   233.69434506
 H     17   3   1     0.954410813015    65.98580405   112.72674370
 O      9   7   4     3.280487768610   121.10789732   125.44506001
 H     20   9   7     0.925256721132   144.28344964   132.37459351
 H     20   9   7     1.020392081506    45.74456205   132.88676707
 O      5   4   1     2.840193655369   161.77222643   319.80561264
 H     23   5   4     0.981529418815    76.83338199    38.64618592
 H     23   5   4     0.909065454189   140.08752886   132.29799530
 O     22  20   9     2.020544481074   166.21938083   212.65556661
 H     26  22  20     0.962081077664   128.24722938   176.81451481
 H     26  22  20     0.990858213873    93.70291374    50.45535100
 O     20   9   7     2.932677957090    88.01045585    15.51270431
 H     29  20   9     0.935147047260   125.77584909   323.82003827
 H     29  20   9     1.010198000394    17.20612944   351.72279704
 O     17   3   1     2.923097671991    98.10707499   330.75179559
 H     32  17   3     0.941594392507    95.30547217   178.30838191
 H     32  17   3     1.002297361066    18.10839687   314.09803120
 O     25  23   5     2.129882625874   164.39142159   165.30418836
 H     35  25  23     0.956033472217    94.83422151    83.45969196
 H     35  25  23     0.971287804927   157.23683183   219.78944669
 O     18  17   3     2.085881108788   156.78483197   106.70666384
 H     38  18  17     0.967109094156   129.46156639     6.84977321
 H     38  18  17     0.992522040058    96.55396560   115.34337846
 O      2   1   3     2.486061141646   146.11137334   273.73009580
 H     41   2   1     0.954882191686   166.13223749   230.65248468
 H     41   2   1     0.993981891183    83.15768723    91.97924008
 O     41   2   1     2.787543721630    63.62144603   221.67810959
 H     44  41   2     0.941700589359   105.96465486   157.44914877
 H     44  41   2     1.004191216851     9.15101836    78.77025564
 O     27  26  22     2.046216019877   163.23994415    13.15548657
 H     47  27  26     1.011236866417   109.15034275     0.77595225
 H     47  27  26     0.928493403315   139.25941378   155.13761147
 O     29  20   9     2.983387336569   140.57432879   171.36151007
 H     50  29  20     0.957183368013    34.14111447   122.11846426
 H     50  29  20     0.982954729375   111.13763496   211.03503392
 O      6   4   1     3.525535420330   163.36142789   195.14399620
 H     53   6   4     0.999049548321    98.63963387   254.98585369
 H     53   6   4     0.979081201944    50.43770782     9.00927663
 O     13  10   7     2.675836317864   128.11815213   231.50193830
 H     56  13  10     0.967780966955    21.14287912   270.17519969
 H     56  13  10     0.965919251283   121.00028594   227.51859524
 O     55  53   6     1.841331040308   166.63671747   209.27062971
 H     59  55  53     0.974782026917   104.62182557   312.90323470
 H     59  55  53     0.951840322743    94.83745773    56.37122790
 O     54  53   6     1.925772572242   155.65031349    40.97499452
 H     62  54  53     0.966281532474   137.27470072   150.66035945
 H     62  54  53     1.005186549850   109.94113628    23.76105004
 O     29  20   9     2.921027216580    93.41042541   109.65210107
 H     65  29  20     0.994032192638    12.90987953   151.31063487
 H     65  29  20     0.945462849614    87.85432167     9.64080351
 O     19  17   3     1.660602300372   168.30586821   182.24522429
 H     68  19  17     0.954672718789   109.86101135   257.71030126
 H     68  19  17     1.017742600071   104.95714362     8.74563339
 O     17   3   1     3.010083055333   122.93129591    46.24157064
 H     71  17   3     0.997346479414    23.88482221     6.53158282
 H     71  17   3     0.965712172441    95.88603156   127.54755038
 O     15   1   2     2.742170673025   124.39948817    72.85796523
 H     74  15   1     0.968710483065    13.95212689    58.97356068
 H     74  15   1     0.956085770211   116.68771451   135.20190411
 O     31  29  20     3.050344242868    84.34762917   312.01439835
 H     77  31  29     0.970000000000    13.70429076   286.33238767
 H     77  31  29     0.920489000477   118.85655486   283.56560237
 O     21  20   9     2.095542889086   140.76954429   303.66735951
 H     80  21  20     0.963431367561   122.61918099   230.46220566
 H     80  21  20     0.978212655817   120.26360646    95.79987193
 O     24  23   5     2.277740108090   160.18503307   175.40048395
 H     83  24  23     0.938829057923    76.41736403   248.05022940
 H     83  24  23     1.052900755057   110.24567637   143.83539680
 O     69  68  19     1.877897760795   174.62677585   231.65359716
 H     86  69  68     0.967729300993   102.63776890   124.70154396
 H     86  69  68     0.995640497368   119.81420738    12.80516769
 O     16  15   1     2.176258256733   156.78696781   128.44564196
 H     89  16  15     0.974166310237   115.85085428    57.56549222
 H     89  16  15     0.951630180270    67.81510813   316.11447323
 O     39  38  18     1.993740203738   170.23001858   259.72072377
 H     92  39  38     1.024939022576   131.61469679    50.99696670
 H     92  39  38     0.977241014285   103.01247418   181.75939606
 O     17   3   1     2.732105415243   154.12451685   201.66904834
 H     95  17   3     0.959739548002    98.30181555   311.05885308
 H     95  17   3     1.007422453591    22.67730052   190.50843844
 O     76  74  15     2.233875556068   146.92063486   319.07021187
 H     98  76  74     0.986762382745   121.89268509   318.72116706
 H     98  76  74     0.934130611853    95.98556537    74.63746794
 O     88  86  69     1.771242501748   176.87596988   177.28187181
 H    101  88  86     0.964624279189   155.67486294    79.96990198
 H    101  88  86     1.008265837961    95.68151005   221.82783772
 Q     49  47  27     4.431049537074   112.13364321   285.10639407
 Q    104  49  47     1.502897202073   121.13810723   110.50963907
 Q    104  49  47     0.836719785830   134.28904547    81.29199418
 Q     42  41  43     3.748519707831   142.48094707   254.89700953
 Q    107  42  41     1.518848247851    58.06120684   281.40053132
 Q    108 107  42     0.834326075345    26.14043709   119.44126112
 Q     52  50  29     6.753613847415   140.39526662    92.73372089
 Q    110  52  50     1.611645122228    54.22745017   133.71975455
 Q    111 110  52     0.864233764672    21.29944152     7.25167274
 Q     60  59  55     4.143066497173   133.00563460   308.42150702
 Q    113  60  59     1.501132905508    80.78924885     2.87928332
 Q    114 113  60     0.824742384021    25.75080871   359.15303682
 Q     63  62  54     3.766085500888   142.17297875    34.78551606
 Q    116  63  62     1.531535177526    66.28688932   314.02652030
 Q    116  63  62     0.845990543682    70.03063680   341.13694109
 Q    114 113  60     2.585904097216   134.87620431   237.33754149
 Q    119 114 113     1.624992307674   112.27490513    71.74385908
 Q    119 114 113     0.876013698523   131.50929260    58.47025291
 Q    102 101  88     5.465244733770   135.05840868   254.79079606
 Q    122 102 101     1.556952150838    47.95572884   299.92708761
 Q    123 122 102     0.846994687114    23.30911305   140.33026730
 Q     45  44  41     4.662595843519   149.07548785   170.34406837
 Q    125  45  44     1.493753661083    58.63962355     4.23188495
 Q    125  45  44     0.835523787812    53.36003527    36.38709710
 Q     73  71  17     4.302336574467   131.14256072   192.21626417
 Q    128  73  71     1.545606677004    36.40752768    13.78358416
 Q    128  73  71     0.834565755348    20.94193946   331.62175702
 Q    107  42  41     2.527548219125    96.31530295   102.32404509
 Q    131 107  42     1.624869225507    58.59269133   121.72978324
 Q    132 131 107     0.871837140755    22.23294918    27.82116986
 Q    104  49  47     2.675144855891    72.25086151   262.99899077
 Q    134 104  49     1.403246236410    81.33730321   191.96680902
 Q    135 134 104     0.778845299145    27.27486573    53.17694864
 Q    134 104  49     2.275104393209    91.80967086   344.61689410
 Q    137 134 104     1.524860649371    78.00828686   338.99662632
 Q    137 134 104     0.841070746133   102.87252751   336.22083230
 Q     40  38  18     3.896767891471   134.20877695   259.29573180
 Q    140  40  38     1.443398766800    82.73580277   345.79127381
 Q    140  40  38     0.799499843652   106.67577549   329.93599947
 Q    129 128  73     3.694834231735    82.72160036   141.43330077
 Q    143 129 128     1.542530388680    66.33906562   237.58400927
 Q    144 143 129     0.834745470188    24.95576938   273.18454744
 Q    124 123 122     3.581145068271    84.47951179   121.41054888
 Q    146 124 123     1.664361739527    15.22227271   146.70357801
 Q    147 146 124     0.881986394453    21.59577916   182.07181372
 Q    109 108 107     1.986177232777   110.54668510   125.34049093
 Q    149 109 108     1.575404709908   149.81294902   343.85285233
 Q    150 149 109     0.846758525201    24.15351155   214.85010884
 Q    130 128  73     3.727854610899   112.85964201   230.48954273
 Q    152 130 128     1.559422970204    22.65123625   113.44851925
 Q    153 152 130     0.850058821494    24.74336376   139.44872472
 Q    114 113  60     2.838485511677    80.77881432   111.61581490
 Q    155 114 113     1.574706321826   117.02678877   101.18073872
 Q    155 114 113     0.851351866152   108.86084401   125.34645886
 Q     40  38  18     2.530098812300   169.18795765   328.12109375
 Q    158  40  38     1.591131672741    69.09432379   186.40575980
 Q    158  40  38     0.861916469271    48.10229617   175.28633081
 Q    138 137 134     3.450521699685   109.98422749   278.58096405
 Q    161 138 137     1.507448174897    91.58640278   246.88170419
 Q    161 138 137     0.833846508657    96.52587745   220.51028545
 Q     93  92  39     2.666120777459   148.85355086   237.55911068
 Q    164  93  92     1.497097191234    70.26486917   263.07688496
 Q    164  93  92     0.831203946093    47.39361218   247.60047620
 Q     27  26  22     3.117466920434    82.54010402    99.89236160
 Q    167  27  26     1.529378958924   128.70732025   339.46514087
 Q    167  27  26     0.833486652563   113.84920239     4.35390321
 Q     82  80  21     2.211922240948   163.92226396    63.25425616
 Q    170  82  80     1.477057886476    68.50772370   253.51327833
 Q    171 170  82     0.820609529557    26.64150384   296.35620470
 Q     42  41  43     2.625433297572   106.13991580   298.03886701
 Q    173  42  41     1.534177303965    71.39594579    65.72589108
 Q    174 173  42     0.844393273303    24.99743716    70.89486943
 Q     58  56  13     3.075158532499   135.52183014   101.52620445
 Q    176  58  56     1.517662676618    94.12483349   216.85889587
 Q    176  58  56     0.833126641034    73.50341274   202.47751242
 Q    155 114 113     3.708058791335    94.34437520   324.41621917
 Q    179 155 114     1.505323885415    48.89668331   265.99572541
 Q    179 155 114     0.814493707772    46.83545312   232.28924129
 Q    155 114 113     3.249507655015   117.03233043   218.49456089
 Q    182 155 114     1.504692659648    33.13933932   251.97894543
 Q    182 155 114     0.832165848855    51.15152785   220.86626529
 Q    129 128  73     2.457803897792   137.72893541   202.94225409
 Q    185 129 128     1.579905060439    62.22709359   279.37436881
 Q    186 185 129     0.852408352845    26.43602779   309.71733903
 Q    177 176  58     2.220450404760   114.53975657   137.40292636
 Q    188 177 176     1.419366055674    91.88375813   143.66997022
 Q    188 177 176     0.788986691903    67.97444117   160.27389368
 Q    125  45  44     4.480334808918    73.75235814   165.66741280
 Q    191 125  45     1.530653455228   117.11169389    14.48279648
 Q    192 191 125     0.843208159353    25.33765164   122.54359136
 Q    164  93  92     2.317023953264   147.28105125   279.48309424
 Q    194 164  93     1.499799986665   132.80656665    65.34962325
 Q    195 194 164     0.832646383527    26.59206023   244.71662292
 Q     81  80  21     2.614077275063   102.88011921   258.92930873
 Q    197  81  80     1.572800050865   146.75954883    44.18804653
 Q    197  81  80     0.850235261560   132.12164037    15.56480618
 Q    113  60  59     2.798035024799   128.99578911   258.77856982
 Q    200 113  60     1.530947419084   125.46345241    78.57412051
 Q    201 200 113     0.820060973343    25.19822371   217.52047495
 Q    102 101  88     2.593434016897   126.13724644   280.86906764
 Q    203 102 101     1.537530487503    62.13678052   124.17171548
 Q    204 203 102     0.836361166004    24.38663971    42.32361821
 Q    150 149 109     3.519673280292    78.79907272    96.25005336
 Q    206 150 149     1.492950099635    62.40836740   305.73044432
 Q    206 150 149     0.830000000000    87.88524743   316.19461664
 Q    140  40  38     2.332959493862    99.50991723   162.96594774
 Q    209 140  40     1.589276564982    86.30724080   282.86850798
 Q    209 140  40     0.857962703152    81.33076644   305.82116209
 Q    123 122 102     2.391882104118   138.47108794   327.48675803
 Q    212 123 122     1.404919926544    82.74792670   223.00807442
 Q    212 123 122     0.791075217663    76.54719480   193.93591451
 Q    194 164  93     4.343005871513    85.77878969   249.32756452
 Q    215 194 164     1.595681672515   118.34078595   152.74246091
 Q    216 215 194     0.864291617453    23.58829869   339.35046386
 Q    215 194 164     3.745477272658   134.72943644   317.66907194
 Q    218 215 194     1.534405422305    70.49381215   167.36791102
 Q    219 218 215     0.831564790019    25.63115919   240.86337148
 Q     52  50  29     2.735342757316   100.12572214   208.62811795
 Q    221  52  50     1.532905737480    97.15558261    51.04547162
 Q    222 221  52     0.820426718239    23.56031190   112.97026118
 Q     84  83  24     4.021007336477    98.49867683   139.47975273
 Q    224  84  83     1.557465890477    49.19274768     3.88862088
 Q    225 224  84     0.853053339481    25.62753556   250.49327292
 Q    137 134 104     2.343608329052    71.16600765   201.72169411
 Q    227 137 134     1.582213639178    80.41713373   299.96148795
 Q    227 137 134     0.864985549012    59.06522089   287.43499018
 Q    170  82  80     5.281410796369   107.27095729   141.10461712
 Q    230 170  82     1.530882098661    73.97926795    82.41673195
 Q    231 230 170     0.837496268648    26.52027861   257.00317298
 Q    189 188 177     3.486717654184   122.60359797    17.80501567
 Q    233 189 188     1.559134375222    31.89265906    65.59264313
 Q    233 189 188     0.842258867570    53.41809896    77.90092710
 Q    214 212 123     2.053606583550   138.38189802   251.85296105
 Q    236 214 212     1.695199103350   162.87899483    30.11477135
 Q    237 236 214     0.896325833612    21.06613563   146.78789058
 Q    182 155 114     2.282695774737   151.40226964    82.34541643
 Q    239 182 155     1.574706321826    79.10353604   280.35252142
 Q    239 182 155     0.850940655980    62.68667566   298.78068621
 Q     33  32  17     2.406013300046   162.22166239   271.59339871
 Q    242  33  32     1.546964770122    75.79584698   170.11062475
 Q    243 242  33     0.841546195999    23.81452442    37.37509614
 Q    231 230 170     3.128162399876   135.82101310   282.46451421
 Q    245 231 230     1.512712794948    93.41166342   250.22818199
 Q    246 245 231     0.823953882205    24.70766228   135.36210198
 Q    117 116  63     2.298825787223   171.80714530   345.93600660
 Q    248 117 118     1.541200830521    76.38664357   173.32744688
 Q    248 117 118     0.828613299435    53.79656673   186.80456728
 Q    233 189 188     3.205760440208   136.50647031     3.60727195
 Q    251 233 189     1.565151749831   134.35427697   195.12146771
 Q    251 233 189     0.837436564762   109.31795840   197.92707051
 Q    175 174 173     3.071986328095    94.14292132   181.72514959
 Q    254 175 174     1.490771612287   126.76709491   155.99460385
 Q    254 175 174     0.818657437516   131.98775244   122.74448931
 Q    186 185 129     2.769133438460    73.57726612   131.56512754
 Q    257 186 185     1.533688364695    88.61704623   123.12567968
 Q    257 186 185     0.838391316749   113.18167837   120.38241414
 Q    114 113  60     2.103425777155   128.65311286   142.93403656
 Q    260 114 113     1.521610988394    73.08540993   196.29153510
 Q    261 260 114     0.837257427557    24.82041169   277.85453160
 Q    226 225 224     3.252091634625   146.38147619   170.74480018
 Q    263 226 225     1.519374871452    29.50129123    49.39011570
 Q    263 226 225     0.823528991597    56.04968153    45.44032704
 Q    170  82  80     2.845997189036   162.69271464   245.69133508
 Q    266 170  82     1.470680114777    56.88100784    62.25105176
 Q    267 266 170     0.803056660517    26.81926145    71.85016986
 Q    208 206 150     2.172210855327    98.94076452   112.67816408
 Q    269 208 206     1.510562809022   137.61386486   222.72221628
 Q    270 269 208     0.831264097625    27.29163125   207.88099963
 Q     73  71  17     2.086024927943   149.35731055    71.87775074
 Q    272  73  71     1.569904455691    76.13087508   141.67955700
 Q    273 272  73     0.850940655980    23.75644314    61.69910685
 Q    131 107  42     2.369430311277   121.80271427   325.62816417
 Q    275 131 107     1.544344521148    75.52093826   188.13125154
 Q    276 275 131     0.845576726264    24.18959443   357.70528159
 Q    243 242  33     4.212077872025   104.35236706    82.39891111
 Q    278 243 242     1.544862453424    71.98517316   271.59255170
 Q    279 278 243     0.849117188614    24.95517998   275.47947248
 Q    202 201 200     1.924837655492    84.23705899   122.52513990
 Q    281 202 201     1.551289785952   161.97910559    15.66421207
 Q    281 202 201     0.851234397801   164.51348928   277.42034798
 Q    178 176  58     2.370843731670    83.45329939    67.63039828
 Q    284 178 176     1.537855649923   104.21792055   195.78078622
 Q    284 178 176     0.844037913840   128.73075760   196.11612635
 Q    176  58  56     2.574529083153    75.66498698     0.14277774
 Q    287 176  58     1.551064150833   122.55995628   271.55261573
 Q    288 287 176     0.821827232452    23.18037050   326.94485151
 Q    172 171 170     2.138130024110   123.74266419   185.16721700
 Q    290 172 171     1.603901493235   156.67154553   139.34020875
 Q    290 172 171     0.849588135510   167.00387651    65.70567654
 Q    122 102 101     2.546625217813    70.51790673    94.61454524
 Q    293 122 102     1.533166657608    50.02299350   257.63488731
 Q    293 122 102     0.835463942968    69.48579578   273.10614825
 Q    197  81  80     2.275302177734    65.62822936   191.10858419
 Q    296 197  81     1.626191870598    74.56913229   167.01556045
 Q    297 296 197     0.874585616163    22.56120352    56.28021768
 Q    172 171 170     2.165686957988    83.16511381   236.39547924
 Q    299 172 171     1.586064311433   122.98029496   342.78502688
 Q    300 299 172     0.868446889568    25.13350458   134.23612023
 Q    106 104  49     3.496941520815   147.74024320   241.60854541
 Q    302 106 104     1.590157224931    19.58114598    50.17378184
 Q    303 302 106     0.853053339481    21.78643247   221.78274483
 Q    168 167  27     2.373625918295   146.61885290   269.79924290
 Q    305 168 167     1.534698667491    61.23468068   232.76644632
 Q    306 305 168     0.834146270147    24.05355978    59.16876361
 Q    307 306 305     2.130258200313    91.71563425    96.03264246
 Q    308 307 306     1.528953890737   112.53760246   225.92244783
 Q    308 307 306     0.830240928888   130.75475198   206.10924310
 Q    274 273 272     4.225399389407   102.36256395   109.27946696
 Q    311 274 273     1.612234474262   135.09942856   210.54923189
 Q    311 274 273     0.856562899033   119.52840341   190.91906855
 Q    126 125  45     3.527392804891    93.04398043   295.07061796
 Q    314 126 125     1.589874208861    80.92139629    75.47079176
 Q    315 314 126     0.839583229942    21.62274313   153.79580618
 Q    179 155 114     2.218242547604   155.53577630   352.87384852
 Q    317 179 155     1.429195577939    66.24464536   157.29519544
 Q    318 317 179     0.806163755077    28.57732896   298.26937235
 Q    121 119 114     2.079326814140   107.13291361   168.14973517
 Q    320 121 119     1.498866238195   135.17205401   231.54108042
 Q    320 121 119     0.796555082841   162.77358537   238.71220052
 Q     44  41   2     2.235665449033   130.04247323   280.20980042
 Q    323  44  41     1.529215485143   147.10603746   144.26349278
 Q    324 323  44     0.837197706638    25.00060441   152.96745930
 Q    185 129 128     2.679458900599   165.08135600   129.92784806
 Q    326 185 187     1.532220610748    74.14128874   237.77503122
 Q    327 326 185     0.833486652563    24.88643104   336.31793743
 Q     81  80  21     2.268479667090   145.52092864    66.16520207
 Q    329  81  80     1.576483428394    66.27644555   108.33501862
 Q    330 329  81     0.851704173995    22.40959056    47.00727918
 Q    225 224  84     3.820222506609   159.51996563   168.15466864
 Q    332 225 224     1.538408268309   160.08764427   150.18161671
 Q    333 332 225     0.848115558164    25.22796384   150.05200839
 Q    325 324 323     2.196406155519    86.41750991   256.59321305
 Q    335 325 324     1.607420293514   134.49331828   333.42688028
 Q    335 325 324     0.868907359849   157.91154840   327.00515893
 Q    188 177 176     2.396205333439    92.60904616    12.82651948
 Q    338 188 177     1.620061727219   121.99918418   315.10779296
 Q    339 338 188     0.856154191720    23.34235591   110.55529488
 Q     65  29  20     2.065550774007    95.91143855   236.84607428
 Q    341  65  29     1.523351568089   136.98002419   154.97086018
 Q    341  65  29     0.836958780347   150.42912070   191.96587946
 Q    340 339 338     2.763349416921    81.44601182   172.84261653
 Q    344 340 339     1.514232478849   121.75056294   145.81284628
 Q    345 344 340     0.844630096551    27.88146718   221.33234074
 Q    224  84  83     2.582053446387   131.10388533   133.26557422
 Q    347 224  84     1.543826415113    63.00348665   352.02433933
 Q    348 347 224     0.833546639367    26.70358200     4.93628843
 Q    322 320 121     2.082570527017   129.93650686   190.02871813
 Q    350 322 320     1.572704676664   149.99070721   327.83582858
 Q    350 322 320     0.852584306682   175.18468168   314.10230166
 Q    142 140  40     1.931450232338   134.35763656   175.84551110
 Q    353 142 140     1.556727336434   118.10408478   285.51009408
 Q    354 353 142     0.849823511089    24.79362924   199.77795102
 Q    226 225 224     1.830710244686    88.59469966   271.05722063
 Q    356 226 225     1.435374515588   134.80903647   327.48827078
 Q    357 356 226     0.790506166959    27.86593172   157.55372411
 Q    195 194 164     2.405431354248   141.29410287    50.29139624
 Q    359 195 194     1.538473269186    71.78460253    28.71243119
 Q    360 359 195     0.846817571854    24.96286573    37.27883561
 Q     74  15   1     1.701440566109   102.54617473   268.97675486
 Q    362  74  15     1.599156027409   132.82093318   208.62715902
 Q    362  74  15     0.867755725997   148.62890462   235.66127567
 Q    204 203 102     2.716799587750   146.93299437   233.43681200
 Q    365 204 203     1.547158686108    63.30353324   136.63643578
 Q    366 365 204     0.823711114408    22.94266016   345.45172103
 Q     95  17   3     1.881409046433   121.31779254   118.94432801
 Q    368  95  17     1.558236182355   156.48890811   184.16921342
 Q    368  95  17     0.829578206078   173.88663117   270.33043765
 Q    347 224  84     2.187487142819   117.90728599   195.64951473
 Q    371 347 224     1.644232343679    96.59520977   214.10978145
 Q    372 371 347     0.881929702414    24.60767421     7.41079385
 Q     89  16  15     1.831638610643   134.06016254   184.94550637
 Q    374  89  16     1.584487298782   168.41658098   264.72115168
 Q    375 374  89     0.844334057112    23.02027707   241.59259189
 Q    252 251 233     2.069420208657   120.66243344   173.33887688
 Q    377 252 251     1.592262541166    70.73435394   236.19674843
 Q    378 377 252     0.851469318296    22.47363711   311.38139211
 Q    360 359 195     3.575206287755    89.75833106   200.80829153
 Q    380 360 359     1.510033112220    55.56752896    74.22718823
 Q    380 360 359     0.826438140456    49.20648722   104.73302928
 Q    112 111 110     2.079711518456    95.06880344    88.78603282
 Q    383 112 111     1.523220272974   121.54664408   180.89106230
 Q    384 383 112     0.837376856618    26.75030339   165.80882470
 Q    326 185 187     2.570719743574   132.38774776    83.11549337
 Q    386 326 185     1.506154042587    63.02168442   356.24522697
 Q    386 326 185     0.830301150186    39.25929352   341.88224089
 Q    388 386 326     2.262167102581    98.35113477   273.83159474
 Q    389 388 386     1.574134682929   111.39118563   334.70701324
 Q    389 388 386     0.849764673307   117.65724297   310.65889184
 Q    272  73  71     2.516306817540   155.84289824    41.63652898
 Q    392 272  73     1.518090906369    75.59676377   318.78650324
 Q    392 272  73     0.823346828499    61.31651319   297.08241131
 Q     50  29  20     1.984212690212    94.97538369   347.63599472
 Q    395  50  29     1.583224557667   127.54147995   244.70392892
 Q    396 395  50     0.843800924389    23.49190107   182.08185919
 Q    322 320 121     2.087438621852    87.38715981   106.22526299
 Q    398 322 320     1.601436854828   146.08620421   344.26249099
 Q    399 398 322     0.849764673307    22.95296653   234.77557375
 Q    316 315 314     1.983280111331    80.20421557   131.84122829
 Q    401 316 315     1.453891330189   146.83311215   349.79609952
 Q    402 401 316     0.803803458564    27.58470488   238.22590937
 Q    343 341  65     2.098427983039   100.02723430    27.40985190
 Q    404 343 341     1.562913945168   122.54223958   129.47828172
 Q    404 343 341     0.839404550857   135.86125531   101.94472854
 Q    162 161 138     2.888286689371   112.25832774   105.90066969
 Q    407 162 161     1.492280134559    51.94401856   242.15663684
 Q    407 162 161     0.826377637645    35.21974018   211.66954579
 Q    192 191 125     2.245796072666   113.30904305   344.92401496
 Q    410 192 191     1.523712571320    86.18969371   236.13811105
 Q    410 192 191     0.831203946093    63.62764887   225.63149025
 Q    226 225 224     2.002498439450    88.21533741    83.18582094
 Q    413 226 225     1.664541979044   126.41261847   265.17100419
 Q    413 226 225     0.875271386485   142.47134135   281.94080320
 Q    333 332 225     2.073089481909   136.14864206   294.61855028
 Q    416 333 332     1.522891985664    71.01628352   113.87469035
 Q    417 416 333     0.820121942153    24.46708197   260.08127660
 Q    141 140  40     2.101356704608   173.73821521    55.83128624
 Q    419 141 142     1.493787133430   104.75395768    65.19632981
 Q    419 141 142     0.834146270147    82.06429644    81.26107955
 Q    167  27  26     2.122074456752    68.01876268   297.50115567
 Q    422 167  27     1.522760650923   131.42433354   213.97068891
 Q    422 167  27     0.817129120764   134.22348992   246.51793180
 Q    360 359 195     2.398457837862   144.93667720   130.49756373
 Q    425 360 359     1.460958589420    75.81296591   116.00626551
 Q    425 360 359     0.806845710158    63.30051614   141.78049214
 Q    222 221  52     2.784780063129    94.56696225   287.67577156
 Q    428 222 221     1.442428507760    61.46385325   269.09436225
 Q    428 222 221     0.800624756050    72.87261869   297.34963373
 Q     60  59  55     2.069057756565   136.79408778   136.89647089
 Q    431  60  59     1.627820628939    79.03041544   224.35326561
 Q    431  60  59     0.876641317758    68.02621385   203.30578148
 Q    249 248 117     3.267613808270   123.86393358    42.99554343
 Q    434 249 248     1.540681667315   115.44018759   344.58682950
 Q    435 434 249     0.842674314311    24.54213254   244.87846237
 Q    191 125  45     2.397874058411    51.73776671   271.98572146
 Q    437 191 125     1.633554406807    71.34260955   288.89106403
 Q    438 437 191     0.861800440937    21.60413356   322.99023597
 Q    423 422 167     2.299782598421   164.94383904   289.52582118
 Q    440 423 422     1.469591780053    84.40178833    52.84923868
 Q    440 423 422     0.814186710773    58.05946611    47.96201889
 Q    105 104  49     2.434460925955   155.80708858    23.45376045
 Q    443 105 104     1.624376803577    83.32731338   299.45585187
 Q    443 105 104     0.864233764673    89.60240132   320.12327508
 Q    217 216 215     1.952459986786   114.50400407   234.88691863
 Q    446 217 216     1.485429230896   120.58524651   129.62341056
 Q    446 217 216     0.823528991597   133.80483190   101.09566376
 Q    427 425 360     1.995294464484   120.46351944    58.74471335
 Q    449 427 425     1.519934209102   125.16866223   130.93681113
 Q    450 449 427     0.849823511089    27.61796958   178.62066067
 Q    301 300 299     2.012187863993    86.21683077   227.06226946
 Q    452 301 300     1.594521871910   131.18836316   166.58824092
 Q    452 301 300     0.856562899033   154.27967525   163.66343870
 Q    334 333 332     1.973626104408   118.63647482   245.91414179
 Q    455 334 333     1.452859249893   153.99986806   254.05524665
 Q    455 334 333     0.811418511004   160.58800095   180.37600363
 Q     71  17   3     1.618208886393   134.52162178   236.30897811
 Q    458  71  17     1.515948547940   154.64953365   243.39479584
 Q    459 458  71     0.838689453850    28.18073737   154.75164626
 Q     77  31  29     1.976992665641    94.36231607    81.25066580
 Q    461  77  31     1.589874208861   120.69739236    85.65368315
 Q    462 461  77     0.856562899033    21.91721853   155.05342304
 Q    163 161 138     1.934244038378    98.97456123   336.09809665
 Q    464 163 161     1.635787272233   153.14975780   205.07672332
 Q    465 464 163     0.881476034842    22.55689826   216.68122550
 Q    210 209 140     2.457274913395   135.80960920   237.90166858
 Q    467 210 209     1.519111582472    75.57350584   153.10237933
 Q    467 210 209     0.833666600027    49.32415592   147.63278424
 Q    244 243 242     2.273015618072   122.30231637   141.75240770
 Q    470 244 243     1.606393476082   109.56246681   196.20426676
 Q    470 244 243     0.854926897460   129.63896794   200.57460255
 Q     96  95  17     2.487669592209   163.45810854   133.63218692
 Q    473  96  95     1.496161755961    79.62949056   133.86705399
 Q    473  96  95     0.806535802057    56.56173515   149.45282466
 Q    437 191 125     2.515273344987   129.74809699    93.37426982
 Q    476 437 191     1.574706321826    53.58065092   235.91329629
 Q    477 476 437     0.851645466142    24.20380742   341.67232286
 Q    406 404 343     2.026376075658   111.72101105   326.43852415
 Q    479 406 404     1.544991909364   146.34199240    68.98149157
 Q    480 479 406     0.850940655980    25.55316030   187.64063262
 Q    342 341  65     2.419297418673   164.68121740   255.60725369
 Q    482 342 341     1.558589105570    73.10552692    97.68626989
 Q    482 342 341     0.846226919922    48.56219384   102.79081317
 Q    148 147 146     1.835783211602   104.34291480   131.63620443
 Q    485 148 147     1.494857852774   140.45344084    58.96919668
 Q    486 485 148     0.832946576918    27.95001794   178.52699743
 Q    352 350 351     2.029630508245   108.89941272   243.34181702
 Q    488 352 350     1.567354458953   161.45123482   253.83818488
 Q    488 352 350     0.847230783199   165.74242429   341.77422568
 Q     36  35  25     2.316764985923   143.60160445   347.30309480
 Q    491  36  35     1.547417202955    69.27450735   178.10714833
 Q    492 491  36     0.839821409587    25.43421471    43.64779092
 Q    431  60  59     2.030837265760   140.01576069   260.32324550
 Q    494 431  60     1.480878117875   125.43873232    26.62697168
 Q    495 494 431     0.814186710773    26.07427847   235.30201461
 Q    132 131 107     2.419297418673   175.20780873   151.32877881
 Q    497 132 133     1.590314434318    61.62602272   223.47079815
 Q    497 132 133     0.850000000000    45.41602217   203.50216550
 Q    237 236 214     2.144154845155    75.88024182    52.30157629
 Q    500 237 236     1.546512204931   155.08263993   229.68569093
 Q    500 237 236     0.845872330792   131.62744293   240.38454434
 Q    212 123 122     2.079350860245   132.68480866   305.21881689
 Q    503 212 123     1.529051993884    91.92497707    99.20253473
 Q    503 212 123     0.833906469576    75.81564808    77.24548063
 Q    406 404 343     2.083002640421   101.65750663   230.34076220
 Q    506 406 404     1.557851084026   154.92173925   174.55519381
 Q    506 406 404     0.832586331860   171.99961106   100.37668785
 Q    345 344 340     2.409668026928   115.67675140   319.81930753
 Q    509 345 344     1.558236182355   132.48080328    38.24313299
 Q    510 509 345     0.851586754242    24.53062493    70.12095441
 Q    447 446 217     2.201590334281   141.78603470    71.22987663
 Q    512 447 446     1.463352315746    77.56382149   226.19744167
 Q    513 512 447     0.828009661779    27.96381718   306.26239555
 Q    508 506 507     2.508664983612   107.54377529   126.67332811
 Q    515 508 506     1.521216618368   167.82582490   225.84445690
 Q    515 508 506     0.835523787812   144.41882231   191.74407383
 Q    487 486 485     2.053363095022   101.70562494   114.32620267
 Q    518 487 486     1.534959282848   139.81537210   174.51935062
 Q    518 487 486     0.831685036537   160.75312344   141.75208853
 Q    399 398 322     2.143595111023   136.89451431   152.24625822
 Q    521 399 398     1.481688226315    87.82572570   191.82151262
 Q    522 521 399     0.805543294926    25.55495181    58.96085318
 Q     53   6   4     1.996722314194    79.74781889   117.62849385
 Q    524  53   6     1.527154216181   147.21241342   334.54880590
 Q    525 524  53     0.843860177992    25.21616053   179.75234595
 Q    222 221  52     2.487267577081   160.08762031   174.46336659
 Q    527 222 221     1.483273407029    91.47243135   129.17064942
 Q    528 527 222     0.816394512475    25.18753941    29.73032999
 Q    357 356 226     2.591871910415   141.99395090    57.95888930
 Q    530 357 356     1.573308615625    86.88062888   110.23929187
 Q    530 357 356     0.859360227146   104.42337696    93.47654239
 Q     49  47  27     2.145367101454    78.17495715   298.51532412
 Q    533  49  47     1.657709262808   145.68480006   142.24924374
 Q    534 533  49     0.875271386485    20.99716844   166.84602402
 Q     45  44  41     2.293468988236   167.67698028   150.17927402
 Q    536  45  44     1.558877801497    96.40761243   244.11063520
 Q    537 536  45     0.858195781859    25.69812169     2.90465661
 Q    292 290 291     2.179128266073    94.12582702    92.65273424
 Q    539 292 290     1.502597750564   158.37545540   105.66737942
 Q    539 292 290     0.824439203338   162.39335057   193.16277237
 Q    218 215 194     2.351297514140    94.66664059   299.18553799
 Q    542 218 215     1.540811474516    83.29342566   158.05677298
 Q    543 542 218     0.820914124620    25.83013665   318.86717309
 Q    282 281 202     2.304387120256   131.81501428    81.26325867
 Q    545 282 281     1.475872623230    69.76145298   253.10998049
 Q    545 282 281     0.818657437516    47.79603730   228.37771601
 Q    520 518 487     2.109241569854    96.45122329   328.86799657
 Q    548 520 518     1.542303472083   163.98905253    80.76305435
 Q    548 520 518     0.837436564762   170.20358947   293.69081072
 Q    400 399 398     2.154205189855   114.77464874   229.79087569
 Q    551 400 399     1.614744561843   135.80077544   137.96093876
 Q    552 551 400     0.858719977641    20.95558017   180.83011104
 Q    246 245 231     2.224072840534   124.89547130   277.20639144
 Q    554 246 245     1.550548290122    98.85587866   320.57682582
 Q    554 246 245     0.841130192063   118.12644860   304.81390123
 Q     53   6   4     1.884993368689   135.42151601    49.58884221
 Q    557  53   6     1.516377261766   147.68261597   336.63227886
 Q    558 557  53     0.833666600027    25.02270225   214.46151618
 Q     63  62  54     2.240290159778   132.69831348   243.65611349
 Q    560  63  62     1.510662106495    88.32371377   217.84011617
 Q    561 560  63     0.837257427557    27.31329998   310.98581894
 Q    188 177 176     2.091769585781   158.58487268   308.77611096
 Q    563 188 177     1.598905875904    81.71567570    13.60485931
 Q    563 188 177     0.862902080192    62.65923139    28.72548292
 Q    564 563 188     1.987083289648   103.41297772   231.79999819
 Q    566 564 563     1.636612354835    80.94537992   165.16719719
 Q    567 566 564     0.863539228987    21.89907242    52.13214696
 Q    546 545 282     2.476146199238   162.97357513   170.82024404
 Q    569 546 545     1.601592957027    64.21813278   291.94946705
 Q    569 546 545     0.854692927314    45.86950529   307.87947468
 Q    419 141 142     1.957447317299   111.46814970   253.14679580
 Q    572 419 141     1.490838690134    82.86633490   356.08502816
 Q    573 572 419     0.804363102088    26.93397093    50.39645532
 Q    199 197  81     1.991833326360   105.65891655    47.57948154
 Q    575 199 197     1.473024100278   111.86100431   104.56343831
 Q    576 575 199     0.818290901819    26.97754324   159.71552793
 Q    258 257 186     2.090023923308   117.94807720     4.01493132
 Q    578 258 257     1.535545505675    81.74124572   241.33626717
 Q    579 578 258     0.833126641034    25.07862947   311.73768625
 Q    190 188 177     1.839809772775    90.59207813   107.90504448
 Q    581 190 188     1.624992307674   144.18301217   187.53829532
 Q    581 190 188     0.889325587173   158.48664339   144.80121419
 Q     83  24  23     1.873045648136   159.38392578    17.87816632
 Q    584  83  24     1.506320019119   147.46411877   132.29165998
 Q    585 584  83     0.849764673307    27.73073784   175.02799491
 Q    332 225 224     2.406324998831    81.08110930    40.94461925
 Q    587 332 225     1.577466322937   127.56861044   265.57047896
 Q    588 587 332     0.849352694703    23.51075041    12.50664228
 Q    418 417 416     2.144038245928   129.17296267   123.05670558
 Q    590 418 417     1.568980560746   151.02879483    75.46244386
 Q    591 590 418     0.834565755348    22.96919702   179.66831119
 Q    481 480 479     2.142358513415   136.74840305   200.17182946
 Q    593 481 480     1.465946793032   124.52776144   280.09937742
 Q    594 593 481     0.802807573457    27.34134710   158.70262624
 Q    136 135 134     1.969035296789    97.60659819   135.12460282
 Q    596 136 135     1.413294024611   127.38390273   242.83259166
 Q    596 136 135     0.801186619958   155.95743363   244.73097633
 Q    314 126 125     2.357562300343    49.81043860   276.08823883
 Q    599 314 126     1.575944161447    85.94391736   114.64938475
 Q    599 314 126     0.845281018360    63.28403923   122.55730701
 Q    121 119 114     2.108530293830    99.00156017   260.75752587
 Q    602 121 119     1.542108945568   148.01333203   199.79550901
 Q    602 121 119     0.841249071322   166.37754492   156.35663296
 Q    208 206 150     2.105445321066   117.39600605   175.61251189
 Q    605 208 206     1.519802618763   108.05062366   161.26965779
 Q    605 208 206     0.838212383588   133.51722172   151.15955263
 Q    583 581 190     3.414352061519   106.96689169   317.57836927
 Q    608 583 581     1.494556790490     5.35158468   250.19187796
 Q    608 583 581     0.821888070238    25.19709640   333.99331274

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.001772185035     0.00000000     0.00000000
 H      1   2   0     2.001772185035   113.60938110     0.00000000
 C      1   2   3     2.775132155361   116.13800386   235.38745890
 H      4   1   2     2.045535797266   110.08894875   208.11183632
 H      4   1   2     1.998915824447   115.09808410   323.64991613
 C      4   1   2     2.846720479706   112.11689820    90.72231154
 H      7   4   1     2.040554245343   115.30921627   310.86009857
 H      7   4   1     2.132713134423   106.92717367   190.72764108
 C      7   4   1     2.837170651139   110.83683575    75.97680609
 H     10   7   4     2.025976789475   104.93739140    79.27585963
 H     10   7   4     2.090518877496   111.82591857   322.29357819
 O     10   7   4     2.667862323080   113.90494908   195.15218737
 H     13  10   7     1.902251304081   107.28698936    63.63906401
 O      1   2   3     2.642442643304   106.24632901   118.23543203
 H     15   1   2     1.753783956185   113.79554474   310.51814317
 O      3   1   2     5.236996776846   133.01374065    33.06303025
 H     17   3   1     1.817873324128    61.40874707   233.69434506
 H     17   3   1     1.803575055852    65.98580405   112.72674370
 O      9   7   4     6.199223468351   121.10789732   125.44506001
 H     20   9   7     1.748481806509   144.28344964   132.37459351
 H     20   9   7     1.928261583268    45.74456205   132.88676707
 O      5   4   1     5.367188175949   161.77222643   319.80561264
 H     23   5   4     1.854821793948    76.83338199    38.64618592
 H     23   5   4     1.717884746226   140.08752886   132.29799530
 O     22  20   9     3.818275710637   166.21938083   212.65556661
 H     26  22  20     1.818069755414   128.24722938   176.81451481
 H     26  22  20     1.872450661767    93.70291374    50.45535100
 O     20   9   7     5.541958177887    88.01045585    15.51270431
 H     29  20   9     1.767171814267   125.77584909   323.82003827
 H     29  20   9     1.908997561779    17.20612944   351.72279704
 O     17   3   1     5.523854062766    98.10707499   330.75179559
 H     32  17   3     1.779355531074    95.30547217   178.30838191
 H     32  17   3     1.894067517167    18.10839687   314.09803120
 O     25  23   5     4.024894860299   164.39142159   165.30418836
 H     35  25  23     1.806641437353    94.83422151    83.45969196
 H     35  25  23     1.835467948530   157.23683183   219.78944669
 O     18  17   3     3.941744043530   156.78483197   106.70666384
 H     38  18  17     1.827571329580   129.46156639     6.84977321
 H     38  18  17     1.875594837590    96.55396560   115.34337846
 O      2   1   3     4.697974709894   146.11137334   273.73009580
 H     41   2   1     1.804465832446   166.13223749   230.65248468
 H     41   2   1     1.878353556413    83.15768723    91.97924008
 O     41   2   1     5.267694220213    63.62144603   221.67810959
 H     44  41   2     1.779556214042   105.96465486   157.44914877
 H     44  41   2     1.897646385937     9.15101836    78.77025564
 O     27  26  22     3.866787888409   163.23994415    13.15548657
 H     47  27  26     1.910960734052   109.15034275     0.77595225
 H     47  27  26     1.754598249418   139.25941378   155.13761147
 O     29  20   9     5.637785017524   140.57432879   171.36151007
 H     50  29  20     1.808814425488    34.14111447   122.11846426
 H     50  29  20     1.857515240561   111.13763496   211.03503392
 O      6   4   1     6.662296419862   163.36142789   195.14399620
 H     53   6   4     1.887930040544    98.63963387   254.98585369
 H     53   6   4     1.850195334545    50.43770782     9.00927663
 O     13  10   7     5.056597819963   128.11815213   231.50193830
 H     56  13  10     1.828840985166    21.14287912   270.17519969
 H     56  13  10     1.825322852408   121.00028594   227.51859524
 O     55  53   6     3.479611388070   166.63671747   209.27062971
 H     59  55  53     1.842071071141   104.62182557   312.90323470
 H     59  55  53     1.798717533208    94.83745773    56.37122790
 O     54  53   6     3.639182757755   155.65031349    40.97499452
 H     62  54  53     1.826007464641   137.27470072   150.66035945
 H     62  54  53     1.899527292718   109.94113628    23.76105004
 O     29  20   9     5.519941469066    93.41042541   109.65210107
 H     65  29  20     1.878448612386    12.90987953   151.31063487
 H     65  29  20     1.786665855567    87.85432167     9.64080351
 O     19  17   3     3.138083565062   168.30586821   182.24522429
 H     68  19  17     1.804069986037   109.86101135   257.71030126
 H     68  19  17     1.923254788960   104.95714362     8.74563339
 O     17   3   1     5.688232614935   122.93129591    46.24157064
 H     71  17   3     1.884711706723    23.88482221     6.53158282
 H     71  17   3     1.824931530107    95.88603156   127.54755038
 O     15   1   2     5.181951584488   124.39948817    72.85796523
 H     74  15   1     1.830597516051    13.95212689    58.97356068
 H     74  15   1     1.806740266238   116.68771451   135.20190411
 O     31  29  20     5.764315233205    84.34762917   312.01439835
 H     77  31  29     1.833034349904    13.70429076   286.33238767
 H     77  31  29     1.739472120189   118.85655486   283.56560237
 O     21  20   9     3.960002162259   140.76954429   303.66735951
 H     80  21  20     1.820621433519   122.61918099   230.46220566
 H     80  21  20     1.848554020229   120.26360646    95.79987193
 O     24  23   5     4.304305008538   160.18503307   175.40048395
 H     83  24  23     1.774129806041    76.41736403   248.05022940
 H     83  24  23     1.989694073257   110.24567637   143.83539680
 O     69  68  19     3.548712475407   174.62677585   231.65359716
 H     86  69  68     1.828743350647   102.63776890   124.70154396
 H     86  69  68     1.881487867867   119.81420738    12.80516769
 O     16  15   1     4.112532101911   156.78696781   128.44564196
 H     89  16  15     1.840907535240   115.85085428    57.56549222
 H     89  16  15     1.798320421484    67.81510813   316.11447323
 O     39  38  18     3.767622967253   170.23001858   259.72072377
 H     92  39  38     1.936854056638   131.61469679    50.99696670
 H     92  39  38     1.846717883833   103.01247418   181.75939606
 O     17   3   1     5.162931003812   154.12451685   201.66904834
 H     95  17   3     1.813644905618    98.30181555   311.05885308
 H     95  17   3     1.903752538451    22.67730052   190.50843844
 O     76  74  15     4.221413018230   146.92063486   319.07021187
 H     98  76  74     1.864710662643   121.89268509   318.72116706
 H     98  76  74     1.765251029714    95.98556537    74.63746794
 O     88  86  69     3.347163245066   176.87596988   177.28187181
 H    101  88  86     1.822875709798   155.67486294    79.96990198
 H    101  88  86     1.905346303936    95.68151005   221.82783772
 Q     49  47  27     8.373470110908   112.13364321   285.10639407
 Q    104  49  47     2.840064119355   121.13810723   110.50963907
 Q    104  49  47     1.581171246053   134.28904547    81.29199418
 Q     42  41  43     7.083675655408   142.48094707   254.89700953
 Q    107  42  41     2.870207227425    58.06120684   281.40053132
 Q    108 107  42     1.576647788791    26.14043709   119.44126112
 Q     52  50  29    12.762480585873   140.39526662    92.73372089
 Q    110  52  50     3.045567906080    54.22745017   133.71975455
 Q    111 110  52     1.633165130919    21.29944152     7.25167274
 Q     60  59  55     7.829261034282   133.00563460   308.42150702
 Q    113  60  59     2.836730082028    80.78924885     2.87928332
 Q    114 113  60     1.558537236836    25.75080871   359.15303682
 Q     63  62  54     7.116870193610   142.17297875    34.78551606
 Q    116  63  62     2.894182049991    66.28688932   314.02652030
 Q    116  63  62     1.598690439447    70.03063680   341.13694109
 Q    114 113  60     4.886650552324   134.87620431   237.33754149
 Q    119 114 113     3.070790431233   112.27490513    71.74385908
 Q    119 114 113     1.655425979772   131.50929260    58.47025291
 Q    102 101  88    10.327815801681   135.05840868   254.79079606
 Q    122 102 101     2.942213168704    47.95572884   299.92708761
 Q    123 122 102     1.600587995533    23.30911305   140.33026730
 Q     45  44  41     8.811029217410   149.07548785   170.34406837
 Q    125  45  44     2.822785330990    58.63962355     4.23188495
 Q    125  45  44     1.578911137342    53.36003527    36.38709710
 Q     73  71  17     8.130237861696   131.14256072   192.21626417
 Q    128  73  71     2.920773330298    36.40752768    13.78358416
 Q    128  73  71     1.577100718357    20.94193946   331.62175702
 Q    107  42  41     4.776373924426    96.31530295   102.32404509
 Q    131 107  42     3.070557839645    58.59269133   121.72978324
 Q    132 131 107     1.647533429408    22.23294918    27.82116986
 Q    104  49  47     5.055291146202    72.25086151   262.99899077
 Q    134 104  49     2.651751085271    81.33730321   191.96680902
 Q    135 134 104     1.471804316076    27.27486573    53.17694864
 Q    134 104  49     4.299324229247    91.80967086   344.61689410
 Q    137 134 104     2.881569019704    78.00828686   338.99662632
 Q    137 134 104     1.589393369443   102.87252751   336.22083230
 Q     40  38  18     7.363824122338   134.20877695   259.29573180
 Q    140  40  38     2.727628371292    82.73580277   345.79127381
 Q    140  40  38     1.510835748616   106.67577549   329.93599947
 Q    129 128  73     6.982224808216    82.72160036   141.43330077
 Q    143 129 128     2.914959987856    66.33906562   237.58400927
 Q    144 143 129     1.577440330187    24.95576938   273.18454744
 Q    124 123 122     6.767383424874    84.47951179   121.41054888
 Q    146 124 123     3.145187875482    15.22227271   146.70357801
 Q    147 146 124     1.666712739361    21.59577916   182.07181372
 Q    109 108 107     3.753331023377   110.54668510   125.34049093
 Q    149 109 108     2.977083451816   149.81294902   343.85285233
 Q    150 149 109     1.600141714192    24.15351155   214.85010884
 Q    130 128  73     7.044624281674   112.85964201   230.48954273
 Q    152 130 128     2.946882340632    22.65123625   113.44851925
 Q    153 152 130     1.606378370348    24.74336376   139.44872472
 Q    114 113  60     5.363960252173    80.77881432   111.61581490
 Q    155 114 113     2.975763689606   117.02678877   101.18073872
 Q    155 114 113     1.608821870630   108.86084401   125.34645886
 Q     40  38  18     4.781193847006   169.18795765   328.12109375
 Q    158  40  38     3.006803104489    69.09432379   186.40575980
 Q    158  40  38     1.628786077238    48.10229617   175.28633081
 Q    138 137 134     6.520541031558   109.98422749   278.58096405
 Q    161 138 137     2.848664211635    91.58640278   246.88170419
 Q    161 138 137     1.575741539089    96.52587745   220.51028545
 Q     93  92  39     5.038238109355   148.85355086   237.55911068
 Q    164  93  92     2.829103687295    70.26486917   263.07688496
 Q    164  93  92     1.570747819550    47.39361218   247.60047620
 Q     27  26  22     5.891158711179    82.54010402    99.89236160
 Q    167  27  26     2.890107387348   128.70732025   339.46514087
 Q    167  27  26     1.575061509622   113.84920239     4.35390321
 Q     82  80  21     4.179927264921   163.92226396    63.25425616
 Q    170  82  80     2.791234889388    68.50772370   253.51327833
 Q    171 170  82     1.550727273749    26.64150384   296.35620470
 Q     42  41  43     4.961349915289   106.13991580   298.03886701
 Q    173  42  41     2.899174945371    71.39594579    65.72589108
 Q    174 173  42     1.595672035869    24.99743716    70.89486943
 Q     58  56  13     5.811207444814   135.52183014   101.52620445
 Q    176  58  56     2.867966822482    94.12483349   216.85889587
 Q    176  58  56     1.574381186427    73.50341274   202.47751242
 Q    155 114 113     7.007215604103    94.34437520   324.41621917
 Q    179 155 114     2.844649886284    48.89668331   265.99572541
 Q    179 155 114     1.539170045491    46.83545312   232.28924129
 Q    155 114 113     6.140679538059   117.03233043   218.49456089
 Q    182 155 114     2.843457042457    33.13933932   251.97894543
 Q    182 155 114     1.572565552337    51.15152785   220.86626529
 Q    129 128  73     4.644576257710   137.72893541   202.94225409
 Q    185 129 128     2.985587881826    62.22709359   279.37436881
 Q    186 185 129     1.610818341144    26.43602779   309.71733903
 Q    177 176  58     4.196043158951   114.53975657   137.40292636
 Q    188 177 176     2.682213129008    91.88375813   143.66997022
 Q    188 177 176     1.490968771005    67.97444117   160.27389368
 Q    125  45  44     8.466605777129    73.75235814   165.66741280
 Q    191 125  45     2.892515836320   117.11169389    14.48279648
 Q    192 191 125     1.593432495066    25.33765164   122.54359136
 Q    164  93  92     4.378540717405   147.28105125   279.48309424
 Q    194 164  93     2.834211230455   132.80656665    65.34962325
 Q    195 194 164     1.573473631265    26.59206023   244.71662292
 Q     81  80  21     4.939890142776   102.88011921   258.92930873
 Q    197  81  80     2.972161359552   146.75954883    44.18804653
 Q    197  81  80     1.606711793751   132.12164037    15.56480618
 Q    113  60  59     5.287519909989   128.99578911   258.77856982
 Q    200 113  60     2.893071347502   125.46345241    78.57412051
 Q    201 200 113     1.549690652735    25.19822371   217.52047495
 Q    102 101  88     4.900880038331   126.13724644   280.86906764
 Q    203 102 101     2.905511543934    62.13678052   124.17171548
 Q    204 203 102     1.580493552795    24.38663971    42.32361821
 Q    150 149 109     6.651218580632    78.79907272    96.25005336
 Q    206 150 149     2.821266819920    62.40836740   305.73044432
 Q    206 150 149     1.568472691155    87.88524743   316.19461664
 Q    140  40  38     4.408654524930    99.50991723   162.96594774
 Q    209 140  40     3.003297458874    86.30724080   282.86850798
 Q    209 140  40     1.621314542076    81.33076644   305.82116209
 Q    123 122 102     4.520002121410   138.47108794   327.48675803
 Q    212 123 122     2.654913901257    82.74792670   223.00807442
 Q    212 123 122     1.494915512715    76.54719480   193.93591451
 Q    194 164  93     8.207091695172    85.77878969   249.32756452
 Q    215 194 164     3.015401357971   118.34078595   152.74246091
 Q    216 215 194     1.633274456831    23.58829869   339.35046386
 Q    215 194 164     7.077926286151   134.72943644   317.66907194
 Q    218 215 194     2.899606026561    70.49381215   167.36791102
 Q    219 218 215     1.571429715748    25.63115919   240.86337148
 Q     52  50  29     5.169048693732   100.12572214   208.62811795
 Q    221  52  50     2.896772032954    97.15558261    51.04547162
 Q    222 221  52     1.550381810423    23.56031190   112.97026118
 Q     84  83  24     7.598602648429    98.49867683   139.47975273
 Q    224  84  83     2.943183995926    49.19274768     3.88862088
 Q    225 224  84     1.612037189246    25.62753556   250.49327292
 Q    137 134 104     4.428777907084    71.16600765   201.72169411
 Q    227 137 134     2.989950463401    80.41713373   299.96148795
 Q    227 137 134     1.634585797433    59.06522089   287.43499018
 Q    170  82  80     9.980420005872   107.27095729   141.10461712
 Q    230 170  82     2.892947909791    73.97926795    82.41673195
 Q    231 230 170     1.582638585926    26.52027861   257.00317298
 Q    189 188 177     6.588941472717   122.60359797    17.80501567
 Q    233 189 188     2.946336975153    31.89265906    65.59264313
 Q    233 189 188     1.591638593574    53.41809896    77.90092710
 Q    214 212 123     3.880754029727   138.38189802   251.85296105
 Q    236 214 212     3.203462047801   162.87899483    30.11477135
 Q    237 236 214     1.693810352285    21.06613563   146.78789058
 Q    182 155 114     4.313669861311   151.40226964    82.34541643
 Q    239 182 155     2.975763689606    79.10353604   280.35252142
 Q    239 182 155     1.608044796022    62.68667566   298.78068621
 Q     33  32  17     4.546706211660   162.22166239   271.59339871
 Q    242  33  32     2.923339754356    75.79584698   170.11062475
 Q    243 242  33     1.590291839481    23.81452442    37.37509614
 Q    231 230 170     5.911370238196   135.82101310   282.46451421
 Q    245 231 230     2.858612901731    93.41166342   250.22818199
 Q    246 245 231     1.557047184348    24.70766228   135.36210198
 Q    117 116  63     4.344151167447   171.80714530   345.93600660
 Q    248 117 118     2.912447487058    76.38664357   173.32744688
 Q    248 117 118     1.565852206856    53.79656673   186.80456728
 Q    233 189 188     6.058009282951   136.50647031     3.60727195
 Q    251 233 189     2.957708165209   134.35427697   195.12146771
 Q    251 233 189     1.582525761932   109.31795840   197.92707051
 Q    175 174 173     5.805212847249    94.14292132   181.72514959
 Q    254 175 174     2.817150075446   126.76709491   155.99460385
 Q    254 175 174     1.547038354403   131.98775244   122.74448931
 Q    186 185 129     5.232903826974    73.57726612   131.56512754
 Q    257 186 185     2.898250984055    88.61704623   123.12567968
 Q    257 186 185     1.584329981713   113.18167837   120.38241414
 Q    114 113  60     3.974898661853   128.65311286   142.93403656
 Q    260 114 113     2.875428050429    73.08540993   196.29153510
 Q    261 260 114     1.582187241675    24.82041169   277.85453160
 Q    226 225 224     6.145562551858   146.38147619   170.74480018
 Q    263 226 225     2.871202401806    29.50129123    49.39011570
 Q    263 226 225     1.556244257462    56.04968153    45.44032704
 Q    170  82  80     5.378155265187   162.69271464   245.69133508
 Q    266 170  82     2.779182647532    56.88100784    62.25105176
 Q    267 266 170     1.517557158398    26.81926145    71.85016986
 Q    208 206 150     4.104883621699    98.94076452   112.67816408
 Q    269 208 206     2.854550017138   137.61386486   222.72221628
 Q    270 269 208     1.570861489472    27.29163125   207.88099963
 Q     73  71  17     3.942015822345   149.35731055    71.87775074
 Q    272  73  71     2.966689477680    76.13087508   141.67955700
 Q    273 272  73     1.608044796022    23.75644314    61.69910685
 Q    131 107  42     4.477574381726   121.80271427   325.62816417
 Q    275 131 107     2.918388201392    75.52093826   188.13125154
 Q    276 275 131     1.597908437857    24.18959443   357.70528159
 Q    243 242  33     7.959673632876   104.35236706    82.39891111
 Q    278 243 242     2.919366951550    71.98517316   271.59255170
 Q    279 278 243     1.604598942086    24.95517998   275.47947248
 Q    202 201 200     3.637416021139    84.23705899   122.52513990
 Q    281 202 201     2.931512849799   161.97910559    15.66421207
 Q    281 202 201     1.608599887618   164.51348928   277.42034798
 Q    178 176  58     4.480245359181    83.45329939    67.63039828
 Q    284 178 176     2.906126011858   104.21792055   195.78078622
 Q    284 178 176     1.595000503805   128.73075760   196.11612635
 Q    176  58  56     4.865154890974    75.66498698     0.14277774
 Q    287 176  58     2.931086461218   122.55995628   271.55261573
 Q    288 287 176     1.553028398733    23.18037050   326.94485151
 Q    172 171 170     4.040480184282   123.74266419   185.16721700
 Q    290 172 171     3.030934568001   156.67154553   139.34020875
 Q    290 172 171     1.605488902743   167.00387651    65.70567654
 Q    122 102 101     4.812424227404    70.51790673    94.61454524
 Q    293 122 102     2.897265100538    50.02299350   257.63488731
 Q    293 122 102     1.578798046976    69.48579578   273.10614825
 Q    197  81  80     4.299697987831    65.62822936   191.10858419
 Q    296 197  81     3.073057276640    74.56913229   167.01556045
 Q    297 296 197     1.652727295216    22.56120352    56.28021768
 Q    172 171 170     4.092555242403    83.16511381   236.39547924
 Q    299 172 171     2.997227179394   122.98029496   342.78502688
 Q    300 299 172     1.641126783139    25.13350458   134.23612023
 Q    106 104  49     6.608261780678   147.74024320   241.60854541
 Q    302 106 104     3.004961664996    19.58114598    50.17378184
 Q    303 302 106     1.612037189246    21.78643247   221.78274483
 Q    168 167  27     4.485502929954   146.61885290   269.79924290
 Q    305 168 167     2.900160179653    61.23468068   232.76644632
 Q    306 305 168     1.576308006210    24.05355978    59.16876361
 Q    307 306 305     4.025604593131    91.71563425    96.03264246
 Q    308 307 306     2.889304124886   112.53760246   225.92244783
 Q    308 307 306     1.568927980770   130.75475198   206.10924310
 Q    274 273 272     7.984847652417   102.36256395   109.27946696
 Q    311 274 273     3.046681620022   135.09942856   210.54923189
 Q    311 274 273     1.618669295650   119.52840341   190.91906855
 Q    126 125  45     6.665806368009    93.04398043   295.07061796
 Q    314 126 125     3.004426842131    80.92139629    75.47079176
 Q    315 314 126     1.586582371224    21.62274313   153.79580618
 Q    179 155 114     4.191870913583   155.53577630   352.87384852
 Q    317 179 155     2.700788234116    66.24464536   157.29519544
 Q    318 317 179     1.523428716189    28.57732896   298.26937235
 Q    121 119 114     3.929358221643   107.13291361   168.14973517
 Q    320 121 119     2.832446701569   135.17205401   231.54108042
 Q    320 121 119     1.505270957153   162.77358537   238.71220052
 Q     44  41   2     4.224795425742   130.04247323   280.20980042
 Q    323  44  41     2.889798466671   147.10603746   144.26349278
 Q    324 323  44     1.582074385493    25.00060441   152.96745930
 Q    185 129 128     5.063443509230   165.08135600   129.92784806
 Q    326 185 187     2.895477331063    74.14128874   237.77503122
 Q    327 326 185     1.575061509622    24.88643104   336.31793743
 Q     81  80  21     4.286805311169   145.52092864    66.16520207
 Q    329  81  80     2.979121934329    66.27644555   108.33501862
 Q    330 329  81     1.609487635968    22.40959056    47.00727918
 Q    225 224  84     7.219174308133   159.51996563   168.15466864
 Q    332 225 224     2.907170309263   160.08764427   150.18161671
 Q    333 332 225     1.602706134848    25.22796384   150.05200839
 Q    325 324 323     4.150606112789    86.41750991   256.59321305
 Q    335 325 324     3.037584136848   134.49331828   333.42688028
 Q    335 325 324     1.641996945863   157.91154840   327.00515893
 Q    188 177 176     4.528171840841    92.60904616    12.82651948
 Q    338 188 177     3.061472984491   121.99918418   315.10779296
 Q    339 338 188     1.617896950760    23.34235591   110.55529488
 Q     65  29  20     3.903325278582    95.91143855   236.84607428
 Q    341  65  29     2.878717269368   136.98002419   154.97086018
 Q    341  65  29     1.581622880237   150.42912070   191.96587946
 Q    340 339 338     5.221973610312    81.44601182   172.84261653
 Q    344 340 339     2.861484688113   121.75056294   145.81284628
 Q    345 344 340     1.596119566949    27.88146718   221.33234074
 Q    224  84  83     4.879373876819   131.10388533   133.26557422
 Q    347 224  84     2.917409122877    63.00348665   352.02433933
 Q    348 347 224     1.575174868254    26.70358200     4.93628843
 Q    322 320 121     3.935487950638   129.93650686   190.02871813
 Q    350 322 320     2.971981128432   149.99070721   327.83582858
 Q    350 322 320     1.611150845708   175.18468168   314.10230166
 Q    142 140  40     3.649911980418   134.35763656   175.84551110
 Q    353 142 140     2.941788331048   118.10408478   285.51009408
 Q    354 353 142     1.605933698126    24.79362924   199.77795102
 Q    226 225 224     3.459540993021    88.59469966   271.05722063
 Q    356 226 225     2.712464734072   134.80903647   327.48827078
 Q    357 356 226     1.493840162728    27.86593172   157.55372411
 Q    195 194 164     4.545606493476   141.29410287    50.29139624
 Q    359 195 194     2.907293143120    71.78460253    28.71243119
 Q    360 359 195     1.600253296195    24.96286573    37.27883561
 Q     74  15   1     3.215256703089   102.54617473   268.97675486
 Q    362  74  15     3.021966937213   132.82093318   208.62715902
 Q    362  74  15     1.639820673276   148.62890462   235.66127567
 Q    204 203 102     5.134007181598   146.93299437   233.43681200
 Q    365 204 203     2.923706202462    63.30353324   136.63643578
 Q    366 365 204     1.556588419699    22.94266016   345.45172103
 Q     95  17   3     3.555347843640   121.31779254   118.94432801
 Q    368  95  17     2.944639636618   156.48890811   184.16921342
 Q    368  95  17     1.567675616158   173.88663117   270.33043765
 Q    347 224  84     4.133751621402   117.90728599   195.64951473
 Q    371 347 224     3.107148830089    96.59520977   214.10978145
 Q    372 371 347     1.666605606933    24.60767421     7.41079385
 Q     89  16  15     3.461295350432   134.06016254   184.94550637
 Q    374  89  16     2.994247057374   168.41658098   264.72115168
 Q    375 374  89     1.595560133485    23.02027707   241.59259189
 Q    252 251 233     3.910637450365   120.66243344   173.33887688
 Q    377 252 251     3.008940136105    70.73435394   236.19674843
 Q    378 377 252     1.609043823017    22.47363711   311.38139211
 Q    360 359 195     6.756160756129    89.75833106   200.80829153
 Q    380 360 359     2.853549035248    55.56752896    74.22718823
 Q    380 360 359     1.561741752089    49.20648722   104.73302928
 Q    112 111 110     3.930085207444    95.06880344    88.78603282
 Q    383 112 111     2.878469157558   121.54664408   180.89106230
 Q    384 383 112     1.582412929892    26.75030339   165.80882470
 Q    326 185 187     4.857956282419   132.38774776    83.11549337
 Q    386 326 185     2.846218655987    63.02168442   356.24522697
 Q    386 326 185     1.569041782531    39.25929352   341.88224089
 Q    388 386 326     4.274876293044    98.35113477   273.83159474
 Q    389 388 386     2.974683448643   111.39118563   334.70701324
 Q    389 388 386     1.605822510831   117.65724297   310.65889184
 Q    272  73  71     4.755130754070   155.84289824    41.63652898
 Q    392 272  73     2.868776059434    75.59676377   318.78650324
 Q    392 272  73     1.555900019096    61.31651319   297.08241131
 Q     50  29  20     3.749618575953    94.97538369   347.63599472
 Q    395  50  29     2.991860822489   127.54147995   244.70392892
 Q    396 395  50     1.594552658645    23.49190107   182.08185919
 Q    322 320 121     3.944687316671    87.38715981   106.22526299
 Q    398 322 320     3.026277076392   146.08620421   344.26249099
 Q    399 398 322     1.605822510831    22.95296653   234.77557375
 Q    316 315 314     3.747856257268    80.20421557   131.84122829
 Q    401 316 315     2.747456442541   146.83311215   349.79609952
 Q    402 401 316     1.518968402185    27.58470488   238.22590937
 Q    343 341  65     3.965454199700   100.02723430    27.40985190
 Q    404 343 341     2.953479327254   122.54223958   129.47828172
 Q    404 343 341     1.586244716688   135.86125531   101.94472854
 Q    162 161 138     5.458070839162   112.25832774   105.90066969
 Q    407 162 161     2.820000769408    51.94401856   242.15663684
 Q    407 162 161     1.561627418346    35.21974018   211.66954579
 Q    192 191 125     4.243939529974   113.30904305   344.92401496
 Q    410 192 191     2.879399466609    86.18969371   236.13811105
 Q    410 192 191     1.570747819550    63.62764887   225.63149025
 Q    226 225 224     3.784173634165    88.21533741    83.18582094
 Q    413 226 225     3.145528478809   126.41261847   265.17100419
 Q    413 226 225     1.654023213315   142.47134135   281.94080320
 Q    333 332 225     3.917571371920   136.14864206   294.61855028
 Q    416 333 332     2.877848784449    71.01628352   113.87469035
 Q    417 416 333     1.549805867088    24.46708197   260.08127660
 Q    141 140  40     3.970988681388   173.73821521    55.83128624
 Q    419 141 142     2.822848584557   104.75395768    65.19632981
 Q    419 141 142     1.576308006210    82.06429644    81.26107955
 Q    167  27  26     4.010139559051    68.01876268   297.50115567
 Q    422 167  27     2.877600597756   131.42433354   213.97068891
 Q    422 167  27     1.544150254295   134.22348992   246.51793180
 Q    360 359 195     4.532428457315   144.93667720   130.49756373
 Q    425 360 359     2.760811627004    75.81296591   116.00626551
 Q    425 360 359     1.524717424527    63.30051614   141.78049214
 Q    222 221  52     5.262471662517    94.56696225   287.67577156
 Q    428 222 221     2.725794847428    61.46385325   269.09436225
 Q    428 222 221     1.512961524972    72.87261869   297.34963373
 Q     60  59  55     3.909952515173   136.79408778   136.89647089
 Q    431  60  59     3.076135183843    79.03041544   224.35326561
 Q    431  60  59     1.656612008242    68.02621385   203.30578148
 Q    249 248 117     6.174895209051   123.86393358    42.99554343
 Q    434 249 248     2.911466410778   115.44018759   344.58682950
 Q    435 434 249     1.592423674138    24.54213254   244.87846237
 Q    191 125  45     4.531325274031    51.73776671   271.98572146
 Q    437 191 125     3.086970453726    71.34260955   288.89106403
 Q    438 437 191     1.628566815464    21.60413356   322.99023597
 Q    423 422 167     4.345959278573   164.94383904   289.52582118
 Q    440 423 422     2.777125992962    84.40178833    52.84923868
 Q    440 423 422     1.538589905240    58.05946611    47.96201889
 Q    105 104  49     4.600464433787   155.80708858    23.45376045
 Q    443 105 104     3.069627297055    83.32731338   299.45585187
 Q    443 105 104     1.633165130919    89.60240132   320.12327508
 Q    217 216 215     3.689614662465   114.50400407   234.88691863
 Q    446 217 216     2.807054437715   120.58524651   129.62341056
 Q    446 217 216     1.556244257462   133.80483190   101.09566376
 Q    427 425 360     3.770560094404   120.46351944    58.74471335
 Q    449 427 425     2.872259396782   125.16866223   130.93681113
 Q    450 449 427     1.605933698126    27.61796958   178.62066067
 Q    301 300 299     3.802483992946    86.21683077   227.06226946
 Q    452 301 300     3.013209652458   131.18836316   166.58824092
 Q    452 301 300     1.618669295650   154.27967525   163.66343870
 Q    334 333 332     3.729612828089   118.63647482   245.91414179
 Q    455 334 333     2.745506093432   153.99986806   254.05524665
 Q    455 334 333     1.533358765792   160.58800095   180.37600363
 Q     71  17   3     3.057971622760   134.52162178   236.30897811
 Q    458  71  17     2.864727588721   154.64953365   243.39479584
 Q    459 458  71     1.584893379185    28.18073737   154.75164626
 Q     77  31  29     3.735974706833    94.36231607    81.25066580
 Q    461  77  31     3.004426842131   120.69739236    85.65368315
 Q    462 461  77     1.618669295650    21.91721853   155.05342304
 Q    163 161 138     3.655191508704    98.97456123   336.09809665
 Q    464 163 161     3.091189957875   153.14975780   205.07672332
 Q    465 464 163     1.665748299465    22.55689826   216.68122550
 Q    210 209 140     4.643576622071   135.80960920   237.90166858
 Q    467 210 209     2.870704857739    75.57350584   153.10237933
 Q    467 210 209     1.575401561048    49.32415592   147.63278424
 Q    244 243 242     4.295377016282   122.30231637   141.75240770
 Q    470 244 243     3.035643733113   109.56246681   196.20426676
 Q    470 244 243     1.615577700722   129.63896794   200.57460255
 Q     96  95  17     4.701014240958   163.45810854   133.63218692
 Q    473  96  95     2.827335970813    79.62949056   133.86705399
 Q    473  96  95     1.524131783091    56.56173515   149.45282466
 Q    437 191 125     4.753177773977   129.74809699    93.37426982
 Q    476 437 191     2.975763689606    53.58065092   235.91329629
 Q    477 476 437     1.609376694204    24.20380742   341.67232286
 Q    406 404 343     3.829295827324   111.72101105   326.43852415
 Q    479 406 404     2.919611587822   146.34199240    68.98149157
 Q    480 479 406     1.608044796022    25.55316030   187.64063262
 Q    342 341  65     4.571809557795   164.68121740   255.60725369
 Q    482 342 341     2.945306564840    73.10552692    97.68626989
 Q    482 342 341     1.599137125804    48.56219384   102.79081317
 Q    148 147 146     3.469127511178   104.34291480   131.63620443
 Q    485 148 147     2.824871950884   140.45344084    58.96919668
 Q    486 485 148     1.574040914563    27.95001794   178.52699743
 Q    352 350 351     3.835445813635   108.89941272   243.34181702
 Q    488 352 350     2.961870682202   161.45123482   253.83818488
 Q    488 352 350     1.601034152474   165.74242429   341.77422568
 Q     36  35  25     4.378051340053   143.60160445   347.30309480
 Q    491  36  35     2.924194728503    69.27450735   178.10714833
 Q    492 491  36     1.587032465522    25.43421471    43.64779092
 Q    431  60  59     3.837726254848   140.01576069   260.32324550
 Q    494 431  60     2.798454080500   125.43873232    26.62697168
 Q    495 494 431     1.538589905240    26.07427847   235.30201461
 Q    132 131 107     4.571809557795   175.20780873   151.32877881
 Q    497 132 133     3.005258747683    61.62602272   223.47079815
 Q    497 132 133     1.606267213833    45.41602217   203.50216550
 Q    237 236 214     4.051865446063    75.88024182    52.30157629
 Q    500 237 236     2.922484530086   155.08263993   229.68569093
 Q    500 237 236     1.598467049459   131.62744293   240.38454434
 Q    212 123 122     3.929403662196   132.68480866   305.21881689
 Q    503 212 123     2.889489512967    91.92497707    99.20253473
 Q    503 212 123     1.575854848803    75.81564808    77.24548063
 Q    406 404 343     3.936304526630   101.65750663   230.34076220
 Q    506 406 404     2.943911906241   154.92173925   174.55519381
 Q    506 406 404     1.573360150061   171.99961106   100.37668785
 Q    345 344 340     4.553612644561   115.67675140   319.81930753
 Q    509 345 344     2.944639636618   132.48080328    38.24313299
 Q    510 509 345     1.609265744792    24.53062493    70.12095441
 Q    447 446 217     4.160402790879   141.78603470    71.22987663
 Q    512 447 446     2.765335114200    77.56382149   226.19744167
 Q    513 512 447     1.564711497004    27.96381718   306.26239555
 Q    508 506 507     4.740689780784   107.54377529   126.67332811
 Q    515 508 506     2.874682799086   167.82582490   225.84445690
 Q    515 508 506     1.578911137342   144.41882231   191.74407383
 Q    487 486 485     3.880293903093   101.70562494   114.32620267
 Q    518 487 486     2.900652671302   139.81537210   174.51935062
 Q    518 487 486     1.571656948736   160.75312344   141.75208853
 Q    399 398 322     4.050807701845   136.89451431   152.24625822
 Q    521 399 398     2.799984963591    87.82572570   191.82151262
 Q    522 521 399     1.522256216426    25.55495181    58.96085318
 Q     53   6   4     3.773258339316    79.74781889   117.62849385
 Q    524  53   6     2.885903232846   147.21241342   334.54880590
 Q    525 524  53     1.594664631726    25.21616053   179.75234595
 Q    222 221  52     4.700254542466   160.08762031   174.46336659
 Q    527 222 221     2.802980521013    91.47243135   129.17064942
 Q    528 527 222     1.542762045815    25.18753941    29.73032999
 Q    357 356 226     4.897928084888   141.99395090    57.95888930
 Q    530 357 356     2.973122407670    86.88062888   110.23929187
 Q    530 357 356     1.623955479690   104.42337696    93.47654239
 Q     49  47  27     4.054156278472    78.17495715   298.51532412
 Q    533  49  47     3.132616516372   145.68480006   142.24924374
 Q    534 533  49     1.654023213315    20.99716844   166.84602402
 Q     45  44  41     4.334028284407   167.67698028   150.17927402
 Q    536  45  44     2.945852121079    96.40761243   244.11063520
 Q    537 536  45     1.621754996999    25.69812169     2.90465661
 Q    292 290 291     4.117955633565    94.12582702    92.65273424
 Q    539 292 290     2.839498238012   158.37545540   105.66737942
 Q    539 292 290     1.557964308376   162.39335057   193.16277237
 Q    218 215 194     4.443308361094    94.66664059   299.18553799
 Q    542 218 215     2.911711710839    83.29342566   158.05677298
 Q    543 542 218     1.551302874999    25.83013665   318.86717309
 Q    282 281 202     4.354660563819   131.81501428    81.26325867
 Q    545 282 281     2.788995066457    69.76145298   253.10998049
 Q    545 282 281     1.547038354403    47.79603730   228.37771601
 Q    520 518 487     3.985888917306    96.45122329   328.86799657
 Q    548 520 518     2.914531177633   163.98905253    80.76305435
 Q    548 520 518     1.582525761932   170.20358947   293.69081072
 Q    400 399 398     4.070857845099   114.77464874   229.79087569
 Q    551 400 399     3.051424998121   135.80077544   137.96093876
 Q    552 551 400     1.622745583469    20.95558017   180.83011104
 Q    246 245 231     4.202888570501   124.89547130   277.20639144
 Q    554 246 245     2.930111625750    98.85587866   320.57682582
 Q    554 246 245     1.589505705972   118.12644860   304.81390123
 Q     53   6   4     3.562121231079   135.42151601    49.58884221
 Q    557  53   6     2.865537740443   147.68261597   336.63227886
 Q    558 557  53     1.575401561048    25.02270225   214.46151618
 Q     63  62  54     4.233534862500   132.69831348   243.65611349
 Q    560  63  62     2.854737662168    88.32371377   217.84011617
 Q    561 560  63     1.582187241675    27.31329998   310.98581894
 Q    188 177 176     3.952871652393   158.58487268   308.77611096
 Q    563 188 177     3.021494219376    81.71567570    13.60485931
 Q    563 188 177     1.630648611954    62.65923139    28.72548292
 Q    564 563 188     3.755043222727   103.41297772   231.79999819
 Q    566 564 563     3.092749138031    80.94537992   165.16719719
 Q    567 566 564     1.631852648684    21.89907242    52.13214696
 Q    546 545 282     4.679238184110   162.97357513   170.82024404
 Q    569 546 545     3.026572066799    64.21813278   291.94946705
 Q    569 546 545     1.615135561222    45.86950529   307.87947468
 Q    419 141 142     3.699039351273   111.46814970   253.14679580
 Q    572 419 141     2.817276834207    82.86633490   356.08502816
 Q    573 572 419     1.520025975177    26.93397093    50.39645532
 Q    199 197  81     3.764019491239   105.65891655    47.57948154
 Q    575 199 197     2.783612138191   111.86100431   104.56343831
 Q    576 575 199     1.546345702318    26.97754324   159.71552793
 Q    258 257 186     3.949572828396   117.94807720     4.01493132
 Q    578 258 257     2.901760471900    81.74124572   241.33626717
 Q    579 578 258     1.574381186427    25.07862947   311.73768625
 Q    190 188 177     3.476736609057    90.59207813   107.90504448
 Q    581 190 188     3.070790431233   144.18301217   187.53829532
 Q    581 190 188     1.680581803645   158.48664339   144.80121419
 Q     83  24  23     3.539543311309   159.38392578    17.87816632
 Q    584  83  24     2.846532306179   147.46411877   132.29165998
 Q    585 584  83     1.605822510831    27.73073784   175.02799491
 Q    332 225 224     4.547295236999    81.08110930    40.94461925
 Q    587 332 225     2.980979335834   127.56861044   265.57047896
 Q    588 587 332     1.605043984098    23.51075041    12.50664228
 Q    418 417 416     4.051645105456   129.17296267   123.05670558
 Q    590 418 417     2.964943569257   151.02879483    75.46244386
 Q    591 590 418     1.577100718357    22.96919702   179.66831119
 Q    481 480 479     4.048470871028   136.74840305   200.17182946
 Q    593 481 480     2.770237965730   124.52776144   280.09937742
 Q    594 593 481     1.517086452072    27.34134710   158.70262624
 Q    136 135 134     3.720937458955    97.60659819   135.12460282
 Q    596 136 135     2.670738653221   127.38390273   242.83259166
 Q    596 136 135     1.514023293883   155.95743363   244.73097633
 Q    314 126 125     4.455147091306    49.81043860   276.08823883
 Q    599 314 126     2.978102867488    85.94391736   114.64938475
 Q    599 314 126     1.597349630903    63.28403923   122.55730701
 Q    121 119 114     3.984544800416    99.00156017   260.75752587
 Q    602 121 119     2.914163575793   148.01333203   199.79550901
 Q    602 121 119     1.589730355214   166.37754492   156.35663296
 Q    208 206 150     3.978715046761   117.39600605   175.61251189
 Q    605 208 206     2.872010727079   108.05062366   161.26965779
 Q    605 208 206     1.583991847042   133.51722172   151.15955263
 Q    583 581 190     6.452190321061   106.96689169   317.57836927
 Q    608 583 581     2.824303025619     5.35158468   250.19187796
 Q    608 583 581     1.553143365487    25.19709640   333.99331274

---------------------
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
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    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
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final100.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
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 (  0.5 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    246734
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    292729
          la=0 lb=0:  65260 shell pairs
          la=1 lb=0:  70943 shell pairs
          la=1 lb=1:  19310 shell pairs
          la=2 lb=0:  36823 shell pairs
          la=2 lb=1:  20873 shell pairs
          la=2 lb=2:   5487 shell pairs
          la=3 lb=0:  14384 shell pairs
          la=3 lb=1:   8410 shell pairs
          la=3 lb=2:   4330 shell pairs
          la=3 lb=3:    914 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5199.346506214926 Eh

SHARK setup successfully completed in   8.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 346.1 MB


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

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


General Settings:
 Integral files         IntName         .... final100.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            ....   5199.3465062149 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.631e-06
Time for diagonalization                   ...    1.539 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.336 sec
Total time needed                          ...    2.926 sec

Time for model grid setup =    2.034 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 (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    339.953156203
     EX              =   -294.722993988
     EC              =    -11.588873318
     EX+EC           =   -306.311867306
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.6 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.4 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                  ...   438710
Total number of batches                      ...     7032
Average number of points per batch           ...       62
Average number of grid points per atom       ...      719
Time for grid setup =    7.156 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                  ...    55778
Total number of batches                      ...     1110
Average number of points per batch           ...       50
Average number of grid points per atom       ...       91
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                  ...   121611
Total number of batches                      ...     2081
Average number of points per batch           ...       58
Average number of grid points per atom       ...      199
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                  ...   259778
Total number of batches                      ...     4242
Average number of points per batch           ...       61
Average number of grid points per atom       ...      426
UseSFitting                                  ... on

Time for X-Grid setup             =   13.841 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.229 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2686.2955844494   0.000000000000 2.21859384  0.00224061  0.3982408 0.7000
  1  -2687.8618227177  -1.566238268337 1.53527641  0.00161550  0.1541411 0.7000
                               ***Turning on DIIS***
  2  -2688.3572779977  -0.495455279924 0.53142458  0.00090974  0.0359515 0.0000
  3  -2689.2564487181  -0.899170720428 1.46969307  0.00149532  0.0905701 0.0000
  4  -2689.4248851589  -0.168436440776 0.37232360  0.00035840  0.0179989 0.0000
  5  -2689.4303645441  -0.005479385200 0.09258315  0.00009494  0.0043395 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  -2689.43073601  -0.0003714704  0.000222  0.000222  0.008612  0.000017
               *** Restarting incremental Fock matrix formation ***
  7  -2689.43082977  -0.0000937530  0.000100  0.000299  0.047502  0.000061
  8  -2689.43083194  -0.0000021710  0.000124  0.000094  0.006969  0.000012
  9  -2689.43083856  -0.0000066218  0.000016  0.000052  0.021521  0.000020
 10  -2689.43083869  -0.0000001255  0.000014  0.000014  0.004481  0.000003
 11  -2689.43083883  -0.0000001404  0.000003  0.000012  0.003234  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.903186884 Eh
New exchange energy                            =    -59.902957225 Eh
Exchange energy change after final integration =      0.000229659 Eh
Total energy after final integration           =  -2689.430609213 Eh
Final COS-X integration done in                =    93.119 sec

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

Total Energy       :        -2689.43060921 Eh          -73183.12743 eV

Components:
Nuclear Repulsion  :         5199.34650621 Eh          141481.41121 eV
Electronic Energy  :        -7888.77711543 Eh         -214664.53865 eV
One Electron Energy:       -14175.11794054 Eh         -385724.56902 eV
Two Electron Energy:         6286.34082511 Eh          171060.03038 eV
Max COSX asymmetry :            0.00001191 Eh               0.00032 eV

Virial components:
Potential Energy   :        -5200.84695648 Eh         -141522.24054 eV
Kinetic Energy     :         2511.41634727 Eh           68339.11310 eV
Virial Ratio       :            2.07088202


DFT components:
N(Alpha)           :      169.999655657496 electrons
N(Beta)            :      169.999655657496 electrons
N(Total)           :      339.999311314992 electrons
E(X)               :     -238.598829986355 Eh       
E(C)               :      -13.763463982272 Eh       
E(XC)              :     -252.362293968627 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -4.5370e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9969e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5389e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9167e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3150e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final100.orca.gbw) ****
             **** DENSITY final100.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final100.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final100.orca.gbw) ****
             **** DENSITY final100.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.171736      -521.6894 
   1   2.0000     -19.170650      -521.6599 
   2   2.0000     -19.166820      -521.5557 
   3   2.0000     -19.162823      -521.4469 
   4   2.0000     -19.161072      -521.3993 
   5   2.0000     -19.159856      -521.3662 
   6   2.0000     -19.158451      -521.3280 
   7   2.0000     -19.157959      -521.3146 
   8   2.0000     -19.153934      -521.2050 
   9   2.0000     -19.152908      -521.1771 
  10   2.0000     -19.147804      -521.0382 
  11   2.0000     -19.146379      -520.9995 
  12   2.0000     -19.146281      -520.9968 
  13   2.0000     -19.145225      -520.9680 
  14   2.0000     -19.144177      -520.9395 
  15   2.0000     -19.142877      -520.9042 
  16   2.0000     -19.139315      -520.8073 
  17   2.0000     -19.137585      -520.7602 
  18   2.0000     -19.136735      -520.7370 
  19   2.0000     -19.136145      -520.7210 
  20   2.0000     -19.130770      -520.5747 
  21   2.0000     -19.130179      -520.5586 
  22   2.0000     -19.129091      -520.5290 
  23   2.0000     -19.121817      -520.3311 
  24   2.0000     -19.118337      -520.2364 
  25   2.0000     -19.117504      -520.2137 
  26   2.0000     -19.117337      -520.2092 
  27   2.0000     -19.115183      -520.1506 
  28   2.0000     -19.113985      -520.1180 
  29   2.0000     -19.101783      -519.7859 
  30   2.0000     -19.097694      -519.6747 
  31   2.0000     -10.210151      -277.8323 
  32   2.0000     -10.206385      -277.7298 
  33   2.0000     -10.165334      -276.6128 
  34   2.0000     -10.156330      -276.3678 
  35   2.0000      -1.057378       -28.7727 
  36   2.0000      -1.054872       -28.7045 
  37   2.0000      -1.053336       -28.6627 
  38   2.0000      -1.052938       -28.6519 
  39   2.0000      -1.043569       -28.3970 
  40   2.0000      -1.043291       -28.3894 
  41   2.0000      -1.042246       -28.3610 
  42   2.0000      -1.039187       -28.2777 
  43   2.0000      -1.037402       -28.2291 
  44   2.0000      -1.033471       -28.1222 
  45   2.0000      -1.030826       -28.0502 
  46   2.0000      -1.029114       -28.0036 
  47   2.0000      -1.026660       -27.9369 
  48   2.0000      -1.025956       -27.9177 
  49   2.0000      -1.024438       -27.8764 
  50   2.0000      -1.023878       -27.8611 
  51   2.0000      -1.021249       -27.7896 
  52   2.0000      -1.016958       -27.6728 
  53   2.0000      -1.016425       -27.6583 
  54   2.0000      -1.014669       -27.6105 
  55   2.0000      -1.011742       -27.5309 
  56   2.0000      -1.006571       -27.3902 
  57   2.0000      -1.005756       -27.3680 
  58   2.0000      -1.001567       -27.2540 
  59   2.0000      -0.999175       -27.1889 
  60   2.0000      -0.993606       -27.0374 
  61   2.0000      -0.992568       -27.0091 
  62   2.0000      -0.985839       -26.8260 
  63   2.0000      -0.983319       -26.7575 
  64   2.0000      -0.978056       -26.6142 
  65   2.0000      -0.975795       -26.5527 
  66   2.0000      -0.811614       -22.0851 
  67   2.0000      -0.722196       -19.6519 
  68   2.0000      -0.645381       -17.5617 
  69   2.0000      -0.592247       -16.1159 
  70   2.0000      -0.569587       -15.4992 
  71   2.0000      -0.568606       -15.4726 
  72   2.0000      -0.566856       -15.4249 
  73   2.0000      -0.564427       -15.3588 
  74   2.0000      -0.562650       -15.3105 
  75   2.0000      -0.559041       -15.2123 
  76   2.0000      -0.554498       -15.0887 
  77   2.0000      -0.554247       -15.0818 
  78   2.0000      -0.553524       -15.0622 
  79   2.0000      -0.553215       -15.0537 
  80   2.0000      -0.551434       -15.0053 
  81   2.0000      -0.549047       -14.9403 
  82   2.0000      -0.548766       -14.9327 
  83   2.0000      -0.547071       -14.8866 
  84   2.0000      -0.544683       -14.8216 
  85   2.0000      -0.539560       -14.6822 
  86   2.0000      -0.539135       -14.6706 
  87   2.0000      -0.536972       -14.6117 
  88   2.0000      -0.535825       -14.5805 
  89   2.0000      -0.531802       -14.4711 
  90   2.0000      -0.528945       -14.3933 
  91   2.0000      -0.526407       -14.3243 
  92   2.0000      -0.524764       -14.2795 
  93   2.0000      -0.518545       -14.1103 
  94   2.0000      -0.516208       -14.0467 
  95   2.0000      -0.513490       -13.9728 
  96   2.0000      -0.508912       -13.8482 
  97   2.0000      -0.506836       -13.7917 
  98   2.0000      -0.504636       -13.7319 
  99   2.0000      -0.499454       -13.5908 
 100   2.0000      -0.498933       -13.5767 
 101   2.0000      -0.476317       -12.9612 
 102   2.0000      -0.473069       -12.8729 
 103   2.0000      -0.458305       -12.4711 
 104   2.0000      -0.450930       -12.2704 
 105   2.0000      -0.446251       -12.1431 
 106   2.0000      -0.442830       -12.0500 
 107   2.0000      -0.440396       -11.9838 
 108   2.0000      -0.438703       -11.9377 
 109   2.0000      -0.436169       -11.8688 
 110   2.0000      -0.433974       -11.8090 
 111   2.0000      -0.429718       -11.6932 
 112   2.0000      -0.425359       -11.5746 
 113   2.0000      -0.423407       -11.5215 
 114   2.0000      -0.422404       -11.4942 
 115   2.0000      -0.416122       -11.3233 
 116   2.0000      -0.415274       -11.3002 
 117   2.0000      -0.414748       -11.2859 
 118   2.0000      -0.411838       -11.2067 
 119   2.0000      -0.411157       -11.1882 
 120   2.0000      -0.407385       -11.0855 
 121   2.0000      -0.405710       -11.0399 
 122   2.0000      -0.404802       -11.0152 
 123   2.0000      -0.403171       -10.9708 
 124   2.0000      -0.399504       -10.8711 
 125   2.0000      -0.399239       -10.8638 
 126   2.0000      -0.392423       -10.6784 
 127   2.0000      -0.390598       -10.6287 
 128   2.0000      -0.389428       -10.5969 
 129   2.0000      -0.384238       -10.4557 
 130   2.0000      -0.382202       -10.4002 
 131   2.0000      -0.376024       -10.2321 
 132   2.0000      -0.374463       -10.1897 
 133   2.0000      -0.369560       -10.0562 
 134   2.0000      -0.368626       -10.0308 
 135   2.0000      -0.359872        -9.7926 
 136   2.0000      -0.359170        -9.7735 
 137   2.0000      -0.358830        -9.7643 
 138   2.0000      -0.357670        -9.7327 
 139   2.0000      -0.355350        -9.6696 
 140   2.0000      -0.354751        -9.6533 
 141   2.0000      -0.353867        -9.6292 
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 1480   0.0000       3.492198        95.0275 
 1481   0.0000       3.496838        95.1538 
 1482   0.0000       3.497803        95.1801 
 1483   0.0000       3.500193        95.2451 
 1484   0.0000       3.502654        95.3121 
 1485   0.0000       3.506760        95.4238 
 1486   0.0000       3.507885        95.4544 
 1487   0.0000       3.512469        95.5791 
 1488   0.0000       3.516869        95.6989 
 1489   0.0000       3.517700        95.7215 
 1490   0.0000       3.520173        95.7888 
 1491   0.0000       3.523607        95.8822 
 1492   0.0000       3.524670        95.9112 
 1493   0.0000       3.527628        95.9916 
 1494   0.0000       3.530844        96.0791 
 1495   0.0000       3.533295        96.1458 
 1496   0.0000       3.537199        96.2521 
 1497   0.0000       3.538684        96.2925 
 1498   0.0000       3.541991        96.3825 
 1499   0.0000       3.544164        96.4416 
 1500   0.0000       3.551635        96.6449 
 1501   0.0000       3.555888        96.7606 
 1502   0.0000       3.558401        96.8290 
 1503   0.0000       3.559301        96.8535 
 1504   0.0000       3.563270        96.9615 
 1505   0.0000       3.567219        97.0690 
 1506   0.0000       3.568728        97.1100 
 1507   0.0000       3.572586        97.2150 
 1508   0.0000       3.576884        97.3320 
 1509   0.0000       3.578203        97.3679 
 1510   0.0000       3.579275        97.3970 
 1511   0.0000       3.589160        97.6660 
 1512   0.0000       3.592434        97.7551 
 1513   0.0000       3.596678        97.8706 
 1514   0.0000       3.600381        97.9714 
 1515   0.0000       3.606598        98.1405 
 1516   0.0000       3.608392        98.1893 
 1517   0.0000       3.610414        98.2444 
 1518   0.0000       3.613737        98.3348 
 1519   0.0000       3.615103        98.3720 
 1520   0.0000       3.616634        98.4136 
 1521   0.0000       3.620643        98.5227 
 1522   0.0000       3.623903        98.6114 
 1523   0.0000       3.627376        98.7059 
 1524   0.0000       3.630284        98.7851 
 1525   0.0000       3.635154        98.9176 
 1526   0.0000       3.637049        98.9691 
 1527   0.0000       3.637950        98.9937 
 1528   0.0000       3.642224        99.1099 
 1529   0.0000       3.644015        99.1587 
 1530   0.0000       3.646437        99.2246 
 1531   0.0000       3.650880        99.3455 
 1532   0.0000       3.655462        99.4702 
 1533   0.0000       3.657502        99.5257 
 1534   0.0000       3.658721        99.5589 
 1535   0.0000       3.662326        99.6570 
 1536   0.0000       3.665374        99.7399 
 1537   0.0000       3.667800        99.8059 
 1538   0.0000       3.669686        99.8572 
 1539   0.0000       3.674031        99.9755 
 1540   0.0000       3.677132       100.0598 
 1541   0.0000       3.677279       100.0638 
 1542   0.0000       3.680081       100.1401 
 1543   0.0000       3.681289       100.1730 
 1544   0.0000       3.685321       100.2827 
 1545   0.0000       3.687687       100.3471 
 1546   0.0000       3.689990       100.4097 
 1547   0.0000       3.692877       100.4883 
 1548   0.0000       3.694440       100.5308 
 1549   0.0000       3.697625       100.6175 
 1550   0.0000       3.699917       100.6799 
 1551   0.0000       3.702868       100.7602 
 1552   0.0000       3.708244       100.9064 
 1553   0.0000       3.711013       100.9818 
 1554   0.0000       3.712533       101.0232 
 1555   0.0000       3.715403       101.1012 
 1556   0.0000       3.717992       101.1717 
 1557   0.0000       3.723837       101.3308 
 1558   0.0000       3.725661       101.3804 
 1559   0.0000       3.727580       101.4326 
 1560   0.0000       3.731311       101.5341 
 1561   0.0000       3.732071       101.5548 
 1562   0.0000       3.734498       101.6209 
 1563   0.0000       3.736759       101.6824 
 1564   0.0000       3.740582       101.7864 
 1565   0.0000       3.743374       101.8624 
 1566   0.0000       3.745916       101.9316 
 1567   0.0000       3.750654       102.0605 
 1568   0.0000       3.754968       102.1779 
 1569   0.0000       3.758839       102.2832 
 1570   0.0000       3.761833       102.3647 
 1571   0.0000       3.765280       102.4585 
 1572   0.0000       3.767587       102.5213 
 1573   0.0000       3.772672       102.6596 
 1574   0.0000       3.775171       102.7276 
 1575   0.0000       3.775955       102.7490 
 1576   0.0000       3.781791       102.9078 
 1577   0.0000       3.784767       102.9887 
 1578   0.0000       3.787527       103.0638 
 1579   0.0000       3.788736       103.0967 
 1580   0.0000       3.791773       103.1794 
 1581   0.0000       3.795822       103.2896 
 1582   0.0000       3.800497       103.4168 
 1583   0.0000       3.801468       103.4432 
 1584   0.0000       3.805214       103.5451 
 1585   0.0000       3.808812       103.6430 
 1586   0.0000       3.811592       103.7187 
 1587   0.0000       3.812749       103.7502 
 1588   0.0000       3.814849       103.8073 
 1589   0.0000       3.817183       103.8708 
 1590   0.0000       3.819468       103.9330 
 1591   0.0000       3.823027       104.0298 
 1592   0.0000       3.825435       104.0954 
 1593   0.0000       3.828250       104.1720 
 1594   0.0000       3.833169       104.3058 
 1595   0.0000       3.834702       104.3475 
 1596   0.0000       3.836848       104.4060 
 1597   0.0000       3.840589       104.5077 
 1598   0.0000       3.847707       104.7014 
 1599   0.0000       3.849220       104.7426 
 1600   0.0000       3.850541       104.7786 
 1601   0.0000       3.853974       104.8720 
 1602   0.0000       3.856529       104.9415 
 1603   0.0000       3.863368       105.1276 
 1604   0.0000       3.865095       105.1746 
 1605   0.0000       3.866417       105.2105 
 1606   0.0000       3.869846       105.3039 
 1607   0.0000       3.871855       105.3585 
 1608   0.0000       3.876585       105.4872 
 1609   0.0000       3.878377       105.5360 
 1610   0.0000       3.879705       105.5721 
 1611   0.0000       3.882012       105.6349 
 1612   0.0000       3.882702       105.6537 
 1613   0.0000       3.885613       105.7329 
 1614   0.0000       3.887981       105.7973 
 1615   0.0000       3.890633       105.8695 
 1616   0.0000       3.892564       105.9221 
 1617   0.0000       3.895989       106.0153 
 1618   0.0000       3.897065       106.0445 
 1619   0.0000       3.898566       106.0854 
 1620   0.0000       3.899650       106.1149 
 1621   0.0000       3.901025       106.1523 
 1622   0.0000       3.902793       106.2004 
 1623   0.0000       3.905336       106.2696 
 1624   0.0000       3.908662       106.3601 
 1625   0.0000       3.914986       106.5322 
 1626   0.0000       3.917486       106.6002 
 1627   0.0000       3.920267       106.6759 
 1628   0.0000       3.926186       106.8370 
 1629   0.0000       3.926589       106.8479 
 1630   0.0000       3.928559       106.9015 
 1631   0.0000       3.928928       106.9116 
 1632   0.0000       3.930954       106.9667 
 1633   0.0000       3.931214       106.9738 
 1634   0.0000       3.935372       107.0869 
 1635   0.0000       3.937038       107.1323 
 1636   0.0000       3.945059       107.3505 
 1637   0.0000       3.945694       107.3678 
 1638   0.0000       3.948617       107.4473 
 1639   0.0000       3.949372       107.4679 
 1640   0.0000       3.950762       107.5057 
 1641   0.0000       3.952613       107.5561 
 1642   0.0000       3.955992       107.6480 
 1643   0.0000       3.956767       107.6691 
 1644   0.0000       3.958803       107.7245 
 1645   0.0000       3.961096       107.7869 
 1646   0.0000       3.963466       107.8514 
 1647   0.0000       3.966285       107.9281 
 1648   0.0000       3.968707       107.9940 
 1649   0.0000       3.969412       108.0132 
 1650   0.0000       3.971932       108.0818 
 1651   0.0000       3.974838       108.1609 
 1652   0.0000       3.977661       108.2376 
 1653   0.0000       3.979483       108.2872 
 1654   0.0000       3.980432       108.3131 
 1655   0.0000       3.984925       108.4353 
 1656   0.0000       3.985188       108.4425 
 1657   0.0000       3.986881       108.4885 
 1658   0.0000       3.988561       108.5343 
 1659   0.0000       3.989954       108.5722 
 1660   0.0000       3.992260       108.6349 
 1661   0.0000       3.995389       108.7201 
 1662   0.0000       3.997638       108.7813 
 1663   0.0000       3.998661       108.8091 
 1664   0.0000       4.001061       108.8744 
 1665   0.0000       4.002875       108.9238 
 1666   0.0000       4.004312       108.9629 
 1667   0.0000       4.007650       109.0537 
 1668   0.0000       4.009160       109.0948 
 1669   0.0000       4.011641       109.1623 
 1670   0.0000       4.012987       109.1989 
 1671   0.0000       4.013732       109.2192 
 1672   0.0000       4.014697       109.2455 
 1673   0.0000       4.018437       109.3472 
 1674   0.0000       4.019918       109.3875 
 1675   0.0000       4.021485       109.4302 
 1676   0.0000       4.022182       109.4491 
 1677   0.0000       4.027327       109.5891 
 1678   0.0000       4.028494       109.6209 
 1679   0.0000       4.030028       109.6626 
 1680   0.0000       4.033463       109.7561 
 1681   0.0000       4.034045       109.7720 
 1682   0.0000       4.036662       109.8431 
 1683   0.0000       4.037845       109.8754 
 1684   0.0000       4.041183       109.9662 
 1685   0.0000       4.044095       110.0454 
 1686   0.0000       4.044969       110.0692 
 1687   0.0000       4.047247       110.1312 
 1688   0.0000       4.048528       110.1660 
 1689   0.0000       4.049573       110.1945 
 1690   0.0000       4.050630       110.2233 
 1691   0.0000       4.053656       110.3056 
 1692   0.0000       4.055190       110.3473 
 1693   0.0000       4.056318       110.3780 
 1694   0.0000       4.061000       110.5054 
 1695   0.0000       4.062778       110.5538 
 1696   0.0000       4.063707       110.5791 
 1697   0.0000       4.065507       110.6281 
 1698   0.0000       4.066569       110.6570 
 1699   0.0000       4.067556       110.6838 
 1700   0.0000       4.071717       110.7970 
 1701   0.0000       4.073597       110.8482 
 1702   0.0000       4.075373       110.8965 
 1703   0.0000       4.077336       110.9499 
 1704   0.0000       4.080448       111.0346 
 1705   0.0000       4.082402       111.0878 
 1706   0.0000       4.086186       111.1908 
 1707   0.0000       4.087134       111.2166 
 1708   0.0000       4.090421       111.3060 
 1709   0.0000       4.091564       111.3371 
 1710   0.0000       4.092780       111.3702 
 1711   0.0000       4.094308       111.4118 
 1712   0.0000       4.095736       111.4506 
 1713   0.0000       4.099745       111.5597 
 1714   0.0000       4.100193       111.5719 
 1715   0.0000       4.102025       111.6218 
 1716   0.0000       4.103840       111.6712 
 1717   0.0000       4.106284       111.7377 
 1718   0.0000       4.107328       111.7661 
 1719   0.0000       4.110374       111.8490 
 1720   0.0000       4.112554       111.9083 
 1721   0.0000       4.113467       111.9331 
 1722   0.0000       4.114377       111.9579 
 1723   0.0000       4.117783       112.0506 
 1724   0.0000       4.120091       112.1134 
 1725   0.0000       4.122379       112.1756 
 1726   0.0000       4.124537       112.2344 
 1727   0.0000       4.126127       112.2776 
 1728   0.0000       4.127431       112.3131 
 1729   0.0000       4.132100       112.4402 
 1730   0.0000       4.132543       112.4522 
 1731   0.0000       4.137066       112.5753 
 1732   0.0000       4.139894       112.6522 
 1733   0.0000       4.139964       112.6541 
 1734   0.0000       4.144162       112.7684 
 1735   0.0000       4.146678       112.8368 
 1736   0.0000       4.147327       112.8545 
 1737   0.0000       4.152666       112.9998 
 1738   0.0000       4.155922       113.0884 
 1739   0.0000       4.157389       113.1283 
 1740   0.0000       4.159511       113.1860 
 1741   0.0000       4.162540       113.2685 
 1742   0.0000       4.163194       113.2863 
 1743   0.0000       4.167317       113.3985 
 1744   0.0000       4.169814       113.4664 
 1745   0.0000       4.171084       113.5010 
 1746   0.0000       4.173031       113.5539 
 1747   0.0000       4.178034       113.6901 
 1748   0.0000       4.181179       113.7757 
 1749   0.0000       4.182654       113.8158 
 1750   0.0000       4.184169       113.8570 
 1751   0.0000       4.187098       113.9367 
 1752   0.0000       4.191014       114.0433 
 1753   0.0000       4.192276       114.0776 
 1754   0.0000       4.193036       114.0983 
 1755   0.0000       4.196545       114.1938 
 1756   0.0000       4.200022       114.2884 
 1757   0.0000       4.203011       114.3697 
 1758   0.0000       4.205309       114.4323 
 1759   0.0000       4.209058       114.5343 
 1760   0.0000       4.209989       114.5596 
 1761   0.0000       4.211107       114.5900 
 1762   0.0000       4.214459       114.6813 
 1763   0.0000       4.217472       114.7633 
 1764   0.0000       4.219247       114.8116 
 1765   0.0000       4.221803       114.8811 
 1766   0.0000       4.227458       115.0350 
 1767   0.0000       4.229017       115.0774 
 1768   0.0000       4.232153       115.1627 
 1769   0.0000       4.234218       115.2189 
 1770   0.0000       4.236199       115.2728 
 1771   0.0000       4.240262       115.3834 
 1772   0.0000       4.241515       115.4175 
 1773   0.0000       4.243966       115.4842 
 1774   0.0000       4.248585       115.6099 
 1775   0.0000       4.249967       115.6475 
 1776   0.0000       4.253263       115.7372 
 1777   0.0000       4.253807       115.7520 
 1778   0.0000       4.254073       115.7592 
 1779   0.0000       4.259361       115.9031 
 1780   0.0000       4.264627       116.0464 
 1781   0.0000       4.265617       116.0733 
 1782   0.0000       4.270184       116.1976 
 1783   0.0000       4.271828       116.2424 
 1784   0.0000       4.272170       116.2517 
 1785   0.0000       4.275664       116.3467 
 1786   0.0000       4.277835       116.4058 
 1787   0.0000       4.281595       116.5081 
 1788   0.0000       4.284580       116.5893 
 1789   0.0000       4.286476       116.6409 
 1790   0.0000       4.290015       116.7372 
 1791   0.0000       4.293735       116.8385 
 1792   0.0000       4.297004       116.9274 
 1793   0.0000       4.299059       116.9833 
 1794   0.0000       4.303899       117.1151 
 1795   0.0000       4.307884       117.2235 
 1796   0.0000       4.313897       117.3871 
 1797   0.0000       4.316006       117.4445 
 1798   0.0000       4.318314       117.5073 
 1799   0.0000       4.323141       117.6386 
 1800   0.0000       4.325671       117.7075 
 1801   0.0000       4.327251       117.7505 
 1802   0.0000       4.330504       117.8390 
 1803   0.0000       4.332673       117.8980 
 1804   0.0000       4.339414       118.0814 
 1805   0.0000       4.342111       118.1548 
 1806   0.0000       4.344882       118.2302 
 1807   0.0000       4.350181       118.3745 
 1808   0.0000       4.352786       118.4453 
 1809   0.0000       4.357396       118.5708 
 1810   0.0000       4.361082       118.6711 
 1811   0.0000       4.374195       119.0279 
 1812   0.0000       4.375670       119.0680 
 1813   0.0000       4.382348       119.2497 
 1814   0.0000       4.388731       119.4234 
 1815   0.0000       4.391334       119.4943 
 1816   0.0000       4.392862       119.5359 
 1817   0.0000       4.395529       119.6084 
 1818   0.0000       4.397224       119.6545 
 1819   0.0000       4.404220       119.8449 
 1820   0.0000       4.405344       119.8755 
 1821   0.0000       4.408401       119.9587 
 1822   0.0000       4.413564       120.0992 
 1823   0.0000       4.416805       120.1874 
 1824   0.0000       4.425715       120.4298 
 1825   0.0000       4.430793       120.5680 
 1826   0.0000       4.435347       120.6919 
 1827   0.0000       4.437699       120.7559 
 1828   0.0000       4.444929       120.9527 
 1829   0.0000       4.451518       121.1320 
 1830   0.0000       4.455762       121.2475 
 1831   0.0000       4.459448       121.3478 
 1832   0.0000       4.470248       121.6416 
 1833   0.0000       4.478489       121.8659 
 1834   0.0000       4.480871       121.9307 
 1835   0.0000       4.482927       121.9866 
 1836   0.0000       4.487157       122.1017 
 1837   0.0000       4.496766       122.3632 
 1838   0.0000       4.502182       122.5106 
 1839   0.0000       4.509109       122.6991 
 1840   0.0000       4.511516       122.7646 
 1841   0.0000       4.517090       122.9163 
 1842   0.0000       4.519174       122.9730 
 1843   0.0000       4.524895       123.1287 
 1844   0.0000       4.528193       123.2184 
 1845   0.0000       4.548745       123.7776 
 1846   0.0000       4.551816       123.8612 
 1847   0.0000       4.561372       124.1212 
 1848   0.0000       4.563259       124.1726 
 1849   0.0000       4.579466       124.6136 
 1850   0.0000       4.582838       124.7054 
 1851   0.0000       4.585789       124.7857 
 1852   0.0000       4.590514       124.9142 
 1853   0.0000       4.600909       125.1971 
 1854   0.0000       4.603122       125.2573 
 1855   0.0000       4.610572       125.4600 
 1856   0.0000       4.622851       125.7942 
 1857   0.0000       4.636127       126.1554 
 1858   0.0000       4.638765       126.2272 
 1859   0.0000       4.646742       126.4443 
 1860   0.0000       4.648906       126.5032 
 1861   0.0000       4.649284       126.5135 
 1862   0.0000       4.657540       126.7381 
 1863   0.0000       4.661261       126.8394 
 1864   0.0000       4.662833       126.8821 
 1865   0.0000       4.666392       126.9790 
 1866   0.0000       4.667066       126.9973 
 1867   0.0000       4.670420       127.0886 
 1868   0.0000       4.671942       127.1300 
 1869   0.0000       4.676159       127.2447 
 1870   0.0000       4.680380       127.3596 
 1871   0.0000       4.690385       127.6319 
 1872   0.0000       4.693159       127.7073 
 1873   0.0000       4.697232       127.8182 
 1874   0.0000       4.699038       127.8673 
 1875   0.0000       4.700637       127.9108 
 1876   0.0000       4.702303       127.9562 
 1877   0.0000       4.703642       127.9926 
 1878   0.0000       4.706948       128.0826 
 1879   0.0000       4.710715       128.1851 
 1880   0.0000       4.712815       128.2422 
 1881   0.0000       4.720117       128.4409 
 1882   0.0000       4.726742       128.6212 
 1883   0.0000       4.728814       128.6776 
 1884   0.0000       4.729017       128.6831 
 1885   0.0000       4.730254       128.7168 
 1886   0.0000       4.732580       128.7800 
 1887   0.0000       4.736787       128.8945 
 1888   0.0000       4.743349       129.0731 
 1889   0.0000       4.744792       129.1124 
 1890   0.0000       4.746062       129.1469 
 1891   0.0000       4.749150       129.2309 
 1892   0.0000       4.750675       129.2724 
 1893   0.0000       4.755236       129.3965 
 1894   0.0000       4.755943       129.4158 
 1895   0.0000       4.759656       129.5168 
 1896   0.0000       4.761773       129.5744 
 1897   0.0000       4.763795       129.6295 
 1898   0.0000       4.768154       129.7481 
 1899   0.0000       4.769854       129.7943 
 1900   0.0000       4.772580       129.8685 
 1901   0.0000       4.773539       129.8946 
 1902   0.0000       4.774037       129.9082 
 1903   0.0000       4.778139       130.0198 
 1904   0.0000       4.779059       130.0448 
 1905   0.0000       4.780343       130.0798 
 1906   0.0000       4.782789       130.1463 
 1907   0.0000       4.787083       130.2631 
 1908   0.0000       4.788175       130.2929 
 1909   0.0000       4.791291       130.3777 
 1910   0.0000       4.795154       130.4828 
 1911   0.0000       4.795682       130.4972 
 1912   0.0000       4.798771       130.5812 
 1913   0.0000       4.799980       130.6141 
 1914   0.0000       4.802319       130.6777 
 1915   0.0000       4.803193       130.7015 
 1916   0.0000       4.808602       130.8487 
 1917   0.0000       4.812343       130.9505 
 1918   0.0000       4.813691       130.9872 
 1919   0.0000       4.817227       131.0834 
 1920   0.0000       4.820125       131.1623 
 1921   0.0000       4.822953       131.2392 
 1922   0.0000       4.826281       131.3298 
 1923   0.0000       4.829377       131.4140 
 1924   0.0000       4.830712       131.4504 
 1925   0.0000       4.831741       131.4784 
 1926   0.0000       4.835092       131.5695 
 1927   0.0000       4.837954       131.6474 
 1928   0.0000       4.841082       131.7325 
 1929   0.0000       4.842371       131.7676 
 1930   0.0000       4.848441       131.9328 
 1931   0.0000       4.850413       131.9864 
 1932   0.0000       4.851093       132.0050 
 1933   0.0000       4.858689       132.2117 
 1934   0.0000       4.863989       132.3559 
 1935   0.0000       4.865502       132.3971 
 1936   0.0000       4.867793       132.4594 
 1937   0.0000       4.872709       132.5932 
 1938   0.0000       4.876330       132.6917 
 1939   0.0000       4.877639       132.7273 
 1940   0.0000       4.882572       132.8615 
 1941   0.0000       4.884183       132.9054 
 1942   0.0000       4.886864       132.9783 
 1943   0.0000       4.891642       133.1084 
 1944   0.0000       4.894262       133.1797 
 1945   0.0000       4.898260       133.2884 
 1946   0.0000       4.899979       133.3352 
 1947   0.0000       4.901407       133.3741 
 1948   0.0000       4.902516       133.4043 
 1949   0.0000       4.907754       133.5468 
 1950   0.0000       4.914140       133.7206 
 1951   0.0000       4.916017       133.7716 
 1952   0.0000       4.918046       133.8268 
 1953   0.0000       4.920203       133.8855 
 1954   0.0000       4.926083       134.0455 
 1955   0.0000       4.927251       134.0773 
 1956   0.0000       4.931551       134.1943 
 1957   0.0000       4.936312       134.3239 
 1958   0.0000       4.942020       134.4792 
 1959   0.0000       4.943357       134.5156 
 1960   0.0000       4.950438       134.7083 
 1961   0.0000       4.952344       134.7601 
 1962   0.0000       4.954806       134.8271 
 1963   0.0000       4.960391       134.9791 
 1964   0.0000       4.963025       135.0508 
 1965   0.0000       4.965018       135.1050 
 1966   0.0000       4.967947       135.1847 
 1967   0.0000       4.970776       135.2617 
 1968   0.0000       4.971684       135.2864 
 1969   0.0000       4.973370       135.3323 
 1970   0.0000       4.979404       135.4965 
 1971   0.0000       4.983092       135.5968 
 1972   0.0000       4.987297       135.7113 
 1973   0.0000       4.989418       135.7690 
 1974   0.0000       4.991324       135.8208 
 1975   0.0000       4.997454       135.9876 
 1976   0.0000       4.998743       136.0227 
 1977   0.0000       4.999562       136.0450 
 1978   0.0000       5.000742       136.0771 
 1979   0.0000       5.007836       136.2701 
 1980   0.0000       5.016605       136.5088 
 1981   0.0000       5.021015       136.6288 
 1982   0.0000       5.023055       136.6843 
 1983   0.0000       5.025976       136.7638 
 1984   0.0000       5.032044       136.9289 
 1985   0.0000       5.034791       137.0036 
 1986   0.0000       5.038298       137.0991 
 1987   0.0000       5.045142       137.2853 
 1988   0.0000       5.046073       137.3106 
 1989   0.0000       5.053753       137.5196 
 1990   0.0000       5.055408       137.5646 
 1991   0.0000       5.057405       137.6190 
 1992   0.0000       5.061698       137.7358 
 1993   0.0000       5.066302       137.8611 
 1994   0.0000       5.071112       137.9920 
 1995   0.0000       5.073153       138.0475 
 1996   0.0000       5.076735       138.1450 
 1997   0.0000       5.081127       138.2645 
 1998   0.0000       5.082396       138.2990 
 1999   0.0000       5.091247       138.5399 
 2000   0.0000       5.093451       138.5998 
 2001   0.0000       5.099695       138.7698 
 2002   0.0000       5.103518       138.8738 
 2003   0.0000       5.105997       138.9412 
 2004   0.0000       5.109837       139.0457 
 2005   0.0000       5.112312       139.1131 
 2006   0.0000       5.114705       139.1782 
 2007   0.0000       5.116900       139.2379 
 2008   0.0000       5.122808       139.3987 
 2009   0.0000       5.123701       139.4230 
 2010   0.0000       5.128248       139.5467 
 2011   0.0000       5.132911       139.6736 
 2012   0.0000       5.135475       139.7434 
 2013   0.0000       5.142991       139.9479 
 2014   0.0000       5.151507       140.1796 
 2015   0.0000       5.157787       140.3505 
 2016   0.0000       5.161618       140.4548 
 2017   0.0000       5.166269       140.5813 
 2018   0.0000       5.178484       140.9137 
 2019   0.0000       5.182547       141.0243 
 2020   0.0000       5.191556       141.2694 
 2021   0.0000       5.199030       141.4728 
 2022   0.0000       5.204490       141.6214 
 2023   0.0000       5.211252       141.8054 
 2024   0.0000       5.213589       141.8690 
 2025   0.0000       5.221442       142.0827 
 2026   0.0000       5.228376       142.2713 
 2027   0.0000       5.233375       142.4074 
 2028   0.0000       5.238674       142.5516 
 2029   0.0000       5.251497       142.9005 
 2030   0.0000       5.256775       143.0441 
 2031   0.0000       5.257113       143.0533 
 2032   0.0000       5.271008       143.4314 
 2033   0.0000       5.272701       143.4775 
 2034   0.0000       5.278537       143.6363 
 2035   0.0000       5.281526       143.7176 
 2036   0.0000       5.285853       143.8354 
 2037   0.0000       5.290994       143.9753 
 2038   0.0000       5.305265       144.3636 
 2039   0.0000       5.308980       144.4647 
 2040   0.0000       5.312143       144.5508 
 2041   0.0000       5.315907       144.6532 
 2042   0.0000       5.317946       144.7087 
 2043   0.0000       5.323040       144.8473 
 2044   0.0000       5.342305       145.3715 
 2045   0.0000       5.364190       145.9670 
 2046   0.0000       5.365165       145.9936 
 2047   0.0000       5.370953       146.1511 
 2048   0.0000       5.378587       146.3588 
 2049   0.0000       5.385334       146.5424 
 2050   0.0000       5.395193       146.8107 
 2051   0.0000       5.396982       146.8594 
 2052   0.0000       5.399253       146.9211 
 2053   0.0000       5.407321       147.1407 
 2054   0.0000       5.411049       147.2421 
 2055   0.0000       5.419766       147.4793 
 2056   0.0000       5.424965       147.6208 
 2057   0.0000       5.433816       147.8616 
 2058   0.0000       5.437911       147.9731 
 2059   0.0000       5.446167       148.1977 
 2060   0.0000       5.458080       148.5219 
 2061   0.0000       5.462479       148.6416 
 2062   0.0000       5.474710       148.9744 
 2063   0.0000       5.481535       149.1601 
 2064   0.0000       5.489482       149.3764 
 2065   0.0000       5.506531       149.8403 
 2066   0.0000       5.511178       149.9668 
 2067   0.0000       5.522918       150.2862 
 2068   0.0000       5.547356       150.9512 
 2069   0.0000       5.552674       151.0959 
 2070   0.0000       5.557942       151.2393 
 2071   0.0000       5.561166       151.3270 
 2072   0.0000       5.573279       151.6566 
 2073   0.0000       5.585421       151.9870 
 2074   0.0000       5.592878       152.1899 
 2075   0.0000       5.610909       152.6806 
 2076   0.0000       5.616327       152.8280 
 2077   0.0000       5.646418       153.6469 
 2078   0.0000       5.651112       153.7746 
 2079   0.0000       5.656413       153.9188 
 2080   0.0000       5.660258       154.0234 
 2081   0.0000       5.669073       154.2633 
 2082   0.0000       5.685387       154.7072 
 2083   0.0000       5.709708       155.3690 
 2084   0.0000       5.713277       155.4662 
 2085   0.0000       5.719564       155.6372 
 2086   0.0000       5.722501       155.7172 
 2087   0.0000       5.726000       155.8124 
 2088   0.0000       5.732673       155.9940 
 2089   0.0000       5.739758       156.1868 
 2090   0.0000       5.741231       156.2268 
 2091   0.0000       5.745649       156.3471 
 2092   0.0000       5.759073       156.7123 
 2093   0.0000       5.762246       156.7987 
 2094   0.0000       5.779500       157.2682 
 2095   0.0000       5.787904       157.4969 
 2096   0.0000       5.791632       157.5983 
 2097   0.0000       5.804826       157.9574 
 2098   0.0000       5.815232       158.2405 
 2099   0.0000       5.823248       158.4586 
 2100   0.0000       5.828372       158.5981 
 2101   0.0000       5.835613       158.7951 
 2102   0.0000       5.839380       158.8976 
 2103   0.0000       5.853165       159.2727 
 2104   0.0000       5.864700       159.5866 
 2105   0.0000       5.868447       159.6886 
 2106   0.0000       5.892140       160.3333 
 2107   0.0000       5.900080       160.5493 
 2108   0.0000       5.917211       161.0155 
 2109   0.0000       5.935283       161.5073 
 2110   0.0000       5.941230       161.6691 
 2111   0.0000       5.963585       162.2774 
 2112   0.0000       5.967766       162.3912 
 2113   0.0000       5.968600       162.4139 
 2114   0.0000       5.972030       162.5072 
 2115   0.0000       5.974500       162.5744 
 2116   0.0000       5.988531       162.9562 
 2117   0.0000       5.990434       163.0080 
 2118   0.0000       6.000683       163.2869 
 2119   0.0000       6.010356       163.5501 
 2120   0.0000       6.026763       163.9966 
 2121   0.0000       6.032368       164.1491 
 2122   0.0000       6.034016       164.1939 
 2123   0.0000       6.036970       164.2743 
 2124   0.0000       6.040306       164.3651 
 2125   0.0000       6.041212       164.3897 
 2126   0.0000       6.042084       164.4135 
 2127   0.0000       6.043308       164.4468 
 2128   0.0000       6.046796       164.5417 
 2129   0.0000       6.050160       164.6332 
 2130   0.0000       6.052490       164.6966 
 2131   0.0000       6.055264       164.7721 
 2132   0.0000       6.058555       164.8617 
 2133   0.0000       6.061516       164.9422 
 2134   0.0000       6.063358       164.9924 
 2135   0.0000       6.065181       165.0420 
 2136   0.0000       6.073129       165.2582 
 2137   0.0000       6.073744       165.2750 
 2138   0.0000       6.076810       165.3584 
 2139   0.0000       6.080974       165.4717 
 2140   0.0000       6.084138       165.5578 
 2141   0.0000       6.085953       165.6072 
 2142   0.0000       6.087071       165.6376 
 2143   0.0000       6.091194       165.7498 
 2144   0.0000       6.096134       165.8842 
 2145   0.0000       6.097174       165.9125 
 2146   0.0000       6.100175       165.9942 
 2147   0.0000       6.101633       166.0339 
 2148   0.0000       6.109716       166.2538 
 2149   0.0000       6.112409       166.3271 
 2150   0.0000       6.114576       166.3861 
 2151   0.0000       6.118330       166.4882 
 2152   0.0000       6.122245       166.5947 
 2153   0.0000       6.124164       166.6470 
 2154   0.0000       6.132357       166.8699 
 2155   0.0000       6.135936       166.9673 
 2156   0.0000       6.141013       167.1055 
 2157   0.0000       6.143768       167.1804 
 2158   0.0000       6.147583       167.2842 
 2159   0.0000       6.154563       167.4742 
 2160   0.0000       6.158160       167.5720 
 2161   0.0000       6.164557       167.7461 
 2162   0.0000       6.170546       167.9091 
 2163   0.0000       6.174792       168.0246 
 2164   0.0000       6.178041       168.1131 
 2165   0.0000       6.182429       168.2325 
 2166   0.0000       6.197218       168.6349 
 2167   0.0000       6.200896       168.7349 
 2168   0.0000       6.203398       168.8031 
 2169   0.0000       6.211460       169.0224 
 2170   0.0000       6.214646       169.1091 
 2171   0.0000       6.226933       169.4435 
 2172   0.0000       6.233407       169.6196 
 2173   0.0000       6.239039       169.7729 
 2174   0.0000       6.242802       169.8753 
 2175   0.0000       6.251705       170.1175 
 2176   0.0000       6.255386       170.2177 
 2177   0.0000       6.262722       170.4173 
 2178   0.0000       6.264607       170.4686 
 2179   0.0000       6.271020       170.6431 
 2180   0.0000       6.283680       170.9876 
 2181   0.0000       6.291949       171.2126 
 2182   0.0000       6.300632       171.4489 
 2183   0.0000       6.305587       171.5837 
 2184   0.0000       6.310598       171.7201 
 2185   0.0000       6.317439       171.9062 
 2186   0.0000       6.320644       171.9935 
 2187   0.0000       6.328979       172.2203 
 2188   0.0000       6.334077       172.3590 
 2189   0.0000       6.339949       172.5188 
 2190   0.0000       6.348409       172.7490 
 2191   0.0000       6.351749       172.8399 
 2192   0.0000       6.360936       173.0899 
 2193   0.0000       6.364012       173.1736 
 2194   0.0000       6.365092       173.2030 
 2195   0.0000       6.366698       173.2467 
 2196   0.0000       6.380547       173.6235 
 2197   0.0000       6.386083       173.7741 
 2198   0.0000       6.389419       173.8649 
 2199   0.0000       6.410051       174.4263 
 2200   0.0000       6.417285       174.6232 
 2201   0.0000       6.424225       174.8120 
 2202   0.0000       6.426474       174.8732 
 2203   0.0000       6.438654       175.2047 
 2204   0.0000       6.444552       175.3652 
 2205   0.0000       6.448433       175.4708 
 2206   0.0000       6.450805       175.5353 
 2207   0.0000       6.465118       175.9248 
 2208   0.0000       6.466149       175.9529 
 2209   0.0000       6.485095       176.4684 
 2210   0.0000       6.504020       176.9834 
 2211   0.0000       6.511376       177.1835 
 2212   0.0000       6.515313       177.2907 
 2213   0.0000       6.517755       177.3571 
 2214   0.0000       6.523573       177.5154 
 2215   0.0000       6.538792       177.9296 
 2216   0.0000       6.541685       178.0083 
 2217   0.0000       6.544341       178.0806 
 2218   0.0000       6.549714       178.2268 
 2219   0.0000       6.552172       178.2937 
 2220   0.0000       6.554638       178.3608 
 2221   0.0000       6.556257       178.4048 
 2222   0.0000       6.557154       178.4292 
 2223   0.0000       6.563366       178.5983 
 2224   0.0000       6.571978       178.8326 
 2225   0.0000       6.574353       178.8972 
 2226   0.0000       6.576226       178.9482 
 2227   0.0000       6.578792       179.0180 
 2228   0.0000       6.581817       179.1003 
 2229   0.0000       6.583328       179.1415 
 2230   0.0000       6.585713       179.2063 
 2231   0.0000       6.587487       179.2546 
 2232   0.0000       6.588810       179.2906 
 2233   0.0000       6.592807       179.3994 
 2234   0.0000       6.595390       179.4697 
 2235   0.0000       6.597532       179.5280 
 2236   0.0000       6.598979       179.5674 
 2237   0.0000       6.601383       179.6328 
 2238   0.0000       6.602919       179.6746 
 2239   0.0000       6.606666       179.7765 
 2240   0.0000       6.607948       179.8114 
 2241   0.0000       6.609243       179.8466 
 2242   0.0000       6.613067       179.9507 
 2243   0.0000       6.615116       180.0065 
 2244   0.0000       6.617362       180.0676 
 2245   0.0000       6.618176       180.0897 
 2246   0.0000       6.620044       180.1406 
 2247   0.0000       6.620699       180.1584 
 2248   0.0000       6.623321       180.2297 
 2249   0.0000       6.624456       180.2606 
 2250   0.0000       6.625246       180.2821 
 2251   0.0000       6.627494       180.3433 
 2252   0.0000       6.628235       180.3634 
 2253   0.0000       6.630932       180.4368 
 2254   0.0000       6.635452       180.5598 
 2255   0.0000       6.636287       180.5826 
 2256   0.0000       6.638426       180.6407 
 2257   0.0000       6.641821       180.7331 
 2258   0.0000       6.642801       180.7598 
 2259   0.0000       6.647182       180.8790 
 2260   0.0000       6.648282       180.9089 
 2261   0.0000       6.652205       181.0157 
 2262   0.0000       6.653898       181.0618 
 2263   0.0000       6.658480       181.1864 
 2264   0.0000       6.659727       181.2204 
 2265   0.0000       6.661052       181.2564 
 2266   0.0000       6.662071       181.2842 
 2267   0.0000       6.663739       181.3295 
 2268   0.0000       6.666962       181.4173 
 2269   0.0000       6.667897       181.4427 
 2270   0.0000       6.670069       181.5018 
 2271   0.0000       6.671355       181.5368 
 2272   0.0000       6.672837       181.5771 
 2273   0.0000       6.674205       181.6143 
 2274   0.0000       6.677499       181.7040 
 2275   0.0000       6.678764       181.7384 
 2276   0.0000       6.679834       181.7675 
 2277   0.0000       6.681949       181.8251 
 2278   0.0000       6.686091       181.9378 
 2279   0.0000       6.686543       181.9501 
 2280   0.0000       6.687641       181.9800 
 2281   0.0000       6.691084       182.0737 
 2282   0.0000       6.693277       182.1333 
 2283   0.0000       6.694275       182.1605 
 2284   0.0000       6.699150       182.2931 
 2285   0.0000       6.700092       182.3188 
 2286   0.0000       6.701550       182.3585 
 2287   0.0000       6.702801       182.3925 
 2288   0.0000       6.703672       182.4162 
 2289   0.0000       6.704512       182.4391 
 2290   0.0000       6.706414       182.4908 
 2291   0.0000       6.707255       182.5137 
 2292   0.0000       6.710420       182.5998 
 2293   0.0000       6.711029       182.6164 
 2294   0.0000       6.713277       182.6776 
 2295   0.0000       6.717350       182.7884 
 2296   0.0000       6.719424       182.8448 
 2297   0.0000       6.723497       182.9557 
 2298   0.0000       6.724913       182.9942 
 2299   0.0000       6.725929       183.0218 
 2300   0.0000       6.729771       183.1264 
 2301   0.0000       6.731414       183.1711 
 2302   0.0000       6.734290       183.2493 
 2303   0.0000       6.734691       183.2603 
 2304   0.0000       6.737554       183.3382 
 2305   0.0000       6.739400       183.3884 
 2306   0.0000       6.741677       183.4504 
 2307   0.0000       6.743688       183.5051 
 2308   0.0000       6.745509       183.5546 
 2309   0.0000       6.748433       183.6342 
 2310   0.0000       6.751075       183.7061 
 2311   0.0000       6.752945       183.7570 
 2312   0.0000       6.756864       183.8636 
 2313   0.0000       6.758061       183.8962 
 2314   0.0000       6.759291       183.9297 
 2315   0.0000       6.761285       183.9839 
 2316   0.0000       6.761682       183.9947 
 2317   0.0000       6.764040       184.0589 
 2318   0.0000       6.767210       184.1451 
 2319   0.0000       6.772165       184.2800 
 2320   0.0000       6.774194       184.3352 
 2321   0.0000       6.777779       184.4327 
 2322   0.0000       6.779939       184.4915 
 2323   0.0000       6.781277       184.5279 
 2324   0.0000       6.781939       184.5459 
 2325   0.0000       6.783626       184.5918 
 2326   0.0000       6.789133       184.7417 
 2327   0.0000       6.792580       184.8355 
 2328   0.0000       6.792759       184.8404 
 2329   0.0000       6.796547       184.9435 
 2330   0.0000       6.797627       184.9728 
 2331   0.0000       6.800241       185.0440 
 2332   0.0000       6.803208       185.1247 
 2333   0.0000       6.806611       185.2173 
 2334   0.0000       6.807973       185.2544 
 2335   0.0000       6.809029       185.2831 
 2336   0.0000       6.813310       185.3996 
 2337   0.0000       6.814532       185.4329 
 2338   0.0000       6.815648       185.4632 
 2339   0.0000       6.817868       185.5236 
 2340   0.0000       6.818303       185.5355 
 2341   0.0000       6.822397       185.6469 
 2342   0.0000       6.823072       185.6652 
 2343   0.0000       6.825870       185.7414 
 2344   0.0000       6.828572       185.8149 
 2345   0.0000       6.829760       185.8472 
 2346   0.0000       6.830707       185.8730 
 2347   0.0000       6.832784       185.9295 
 2348   0.0000       6.839017       186.0991 
 2349   0.0000       6.839499       186.1122 
 2350   0.0000       6.840776       186.1470 
 2351   0.0000       6.844383       186.2451 
 2352   0.0000       6.845581       186.2777 
 2353   0.0000       6.848796       186.3652 
 2354   0.0000       6.850330       186.4070 
 2355   0.0000       6.852141       186.4562 
 2356   0.0000       6.855935       186.5595 
 2357   0.0000       6.858176       186.6205 
 2358   0.0000       6.859001       186.6429 
 2359   0.0000       6.862530       186.7389 
 2360   0.0000       6.863874       186.7755 
 2361   0.0000       6.870545       186.9570 
 2362   0.0000       6.874428       187.0627 
 2363   0.0000       6.874810       187.0731 
 2364   0.0000       6.878663       187.1779 
 2365   0.0000       6.882296       187.2768 
 2366   0.0000       6.882784       187.2901 
 2367   0.0000       6.884280       187.3308 
 2368   0.0000       6.888113       187.4351 
 2369   0.0000       6.890086       187.4888 
 2370   0.0000       6.894373       187.6054 
 2371   0.0000       6.896657       187.6676 
 2372   0.0000       6.900102       187.7613 
 2373   0.0000       6.905395       187.9053 
 2374   0.0000       6.908620       187.9931 
 2375   0.0000       6.909363       188.0133 
 2376   0.0000       6.911886       188.0820 
 2377   0.0000       6.913799       188.1340 
 2378   0.0000       6.917461       188.2337 
 2379   0.0000       6.917816       188.2433 
 2380   0.0000       6.924403       188.4226 
 2381   0.0000       6.928938       188.5460 
 2382   0.0000       6.934091       188.6862 
 2383   0.0000       6.934660       188.7017 
 2384   0.0000       6.937601       188.7817 
 2385   0.0000       6.942735       188.9214 
 2386   0.0000       6.943070       188.9305 
 2387   0.0000       6.953054       189.2022 
 2388   0.0000       6.954521       189.2421 
 2389   0.0000       6.958820       189.3591 
 2390   0.0000       6.963449       189.4851 
 2391   0.0000       6.970763       189.6841 
 2392   0.0000       6.975431       189.8111 
 2393   0.0000       6.977801       189.8756 
 2394   0.0000       6.981514       189.9767 
 2395   0.0000       6.985361       190.0813 
 2396   0.0000       6.987367       190.1359 
 2397   0.0000       6.989142       190.1842 
 2398   0.0000       7.000069       190.4816 
 2399   0.0000       7.005533       190.6303 
 2400   0.0000       7.014554       190.8757 
 2401   0.0000       7.015705       190.9070 
 2402   0.0000       7.018644       190.9870 
 2403   0.0000       7.028450       191.2539 
 2404   0.0000       7.040929       191.5934 
 2405   0.0000       7.051425       191.8790 
 2406   0.0000       7.053218       191.9278 
 2407   0.0000       7.057811       192.0528 
 2408   0.0000       7.075625       192.5375 
 2409   0.0000       7.081691       192.7026 
 2410   0.0000       7.086007       192.8200 
 2411   0.0000       7.099651       193.1913 
 2412   0.0000       7.102501       193.2689 
 2413   0.0000       7.126939       193.9339 
 2414   0.0000       7.136447       194.1926 
 2415   0.0000       7.146862       194.4760 
 2416   0.0000       7.154441       194.6822 
 2417   0.0000       7.159839       194.8291 
 2418   0.0000       7.160710       194.8528 
 2419   0.0000       7.166010       194.9971 
 2420   0.0000       7.171968       195.1592 
 2421   0.0000       7.178338       195.3325 
 2422   0.0000       7.184905       195.5112 
 2423   0.0000       7.202219       195.9823 
 2424   0.0000       7.209756       196.1874 
 2425   0.0000       7.215189       196.3353 
 2426   0.0000       7.221628       196.5105 
 2427   0.0000       7.223145       196.5518 
 2428   0.0000       7.235349       196.8839 
 2429   0.0000       7.241941       197.0632 
 2430   0.0000       7.249319       197.2640 
 2431   0.0000       7.257084       197.4753 
 2432   0.0000       7.263696       197.6552 
 2433   0.0000       7.266906       197.7426 
 2434   0.0000       7.275395       197.9736 
 2435   0.0000       7.282448       198.1655 
 2436   0.0000       7.282938       198.1788 
 2437   0.0000       7.286658       198.2800 
 2438   0.0000       7.290809       198.3930 
 2439   0.0000       7.297636       198.5788 
 2440   0.0000       7.306822       198.8287 
 2441   0.0000       7.307339       198.8428 
 2442   0.0000       7.308493       198.8742 
 2443   0.0000       7.310361       198.9250 
 2444   0.0000       7.315945       199.0770 
 2445   0.0000       7.320780       199.2086 
 2446   0.0000       7.325060       199.3250 
 2447   0.0000       7.328752       199.4255 
 2448   0.0000       7.334503       199.5820 
 2449   0.0000       7.339697       199.7233 
 2450   0.0000       7.342310       199.7944 
 2451   0.0000       7.350432       200.0154 
 2452   0.0000       7.351577       200.0466 
 2453   0.0000       7.355414       200.1510 
 2454   0.0000       7.358501       200.2350 
 2455   0.0000       7.363327       200.3663 
 2456   0.0000       7.374023       200.6574 
 2457   0.0000       7.380054       200.8215 
 2458   0.0000       7.385581       200.9719 
 2459   0.0000       7.398013       201.3102 
 2460   0.0000       7.401763       201.4122 
 2461   0.0000       7.403397       201.4567 
 2462   0.0000       7.405625       201.5173 
 2463   0.0000       7.411404       201.6746 
 2464   0.0000       7.417242       201.8334 
 2465   0.0000       7.418498       201.8676 
 2466   0.0000       7.423012       201.9904 
 2467   0.0000       7.430786       202.2020 
 2468   0.0000       7.434351       202.2990 
 2469   0.0000       7.439981       202.4522 
 2470   0.0000       7.445395       202.5995 
 2471   0.0000       7.451253       202.7589 
 2472   0.0000       7.468370       203.2247 
 2473   0.0000       7.471626       203.3133 
 2474   0.0000       7.476189       203.4374 
 2475   0.0000       7.482933       203.6210 
 2476   0.0000       7.487713       203.7510 
 2477   0.0000       7.493342       203.9042 
 2478   0.0000       7.495154       203.9535 
 2479   0.0000       7.497765       204.0246 
 2480   0.0000       7.499704       204.0773 
 2481   0.0000       7.516816       204.5430 
 2482   0.0000       7.520777       204.6507 
 2483   0.0000       7.526655       204.8107 
 2484   0.0000       7.537354       205.1018 
 2485   0.0000       7.539398       205.1575 
 2486   0.0000       7.544292       205.2906 
 2487   0.0000       7.550815       205.4681 
 2488   0.0000       7.560513       205.7320 
 2489   0.0000       7.564695       205.8458 
 2490   0.0000       7.580378       206.2726 
 2491   0.0000       7.592435       206.6007 
 2492   0.0000       7.684646       209.1099 
 2493   0.0000       7.704099       209.6392 
 2494   0.0000       7.775733       211.5884 
 2495   0.0000       7.817067       212.7132 
 2496   0.0000       7.984699       217.2747 
 2497   0.0000       8.017341       218.1630 
 2498   0.0000       8.045627       218.9326 
 2499   0.0000       8.063056       219.4069 
 2500   0.0000       8.076316       219.7677 
 2501   0.0000       8.080489       219.8813 
 2502   0.0000       8.099575       220.4006 
 2503   0.0000       8.113230       220.7722 
 2504   0.0000       8.147516       221.7052 
 2505   0.0000       8.154367       221.8916 
 2506   0.0000       8.166619       222.2250 
 2507   0.0000       8.168052       222.2640 
 2508   0.0000       8.170945       222.3427 
 2509   0.0000       8.172723       222.3911 
 2510   0.0000       8.185507       222.7390 
 2511   0.0000       8.186858       222.7757 
 2512   0.0000       8.209462       223.3908 
 2513   0.0000       8.211126       223.4361 
 2514   0.0000       8.230553       223.9647 
 2515   0.0000       8.237785       224.1615 
 2516   0.0000       8.241577       224.2647 
 2517   0.0000       8.255902       224.6545 
 2518   0.0000       8.257717       224.7039 
 2519   0.0000       8.267509       224.9704 
 2520   0.0000       8.282134       225.3683 
 2521   0.0000       8.289753       225.5757 
 2522   0.0000       8.304202       225.9688 
 2523   0.0000       8.324603       226.5240 
 2524   0.0000       8.330861       226.6942 
 2525   0.0000       8.417869       229.0619 
 2526   0.0000       8.548246       232.6096 
 2527   0.0000      12.841545       349.4362 
 2528   0.0000      13.039383       354.8197 
 2529   0.0000      13.100339       356.4783 
 2530   0.0000      13.103950       356.5766 
 2531   0.0000      13.206422       359.3650 
 2532   0.0000      13.279095       361.3425 
 2533   0.0000      13.389436       364.3451 
 2534   0.0000      13.424036       365.2866 
 2535   0.0000      13.451883       366.0443 
 2536   0.0000      13.475515       366.6874 
 2537   0.0000      13.505637       367.5071 
 2538   0.0000      13.512608       367.6968 
 2539   0.0000      13.601846       370.1250 
 2540   0.0000      13.638249       371.1156 
 2541   0.0000      13.713962       373.1759 
 2542   0.0000      13.786301       375.1443 
 2543   0.0000      13.827112       376.2548 
 2544   0.0000      13.880102       377.6968 
 2545   0.0000      13.911691       378.5564 
 2546   0.0000      13.961869       379.9218 
 2547   0.0000      14.003161       381.0454 
 2548   0.0000      14.007434       381.1616 
 2549   0.0000      14.142478       384.8364 
 2550   0.0000      14.301557       389.1651 
 2551   0.0000      14.369196       391.0057 
 2552   0.0000      14.376174       391.1956 
 2553   0.0000      14.819978       403.2721 
 2554   0.0000      14.869977       404.6326 
 2555   0.0000      15.062641       409.8753 
 2556   0.0000      15.206538       413.7909 
 2557   0.0000      15.681593       426.7178 
 2558   0.0000      16.672577       453.6839 
 2559   0.0000      17.063518       464.3219 
 2560   0.0000      17.408521       473.7100 
 2561   0.0000      17.748554       482.9627 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.538262
   1 H :    0.258366
   2 H :    0.188258
   3 C :   -0.261799
   4 H :    0.231487
   5 H :    0.205501
   6 C :   -0.121550
   7 H :    0.150736
   8 H :    0.104124
   9 C :    0.003602
  10 H :    0.211012
  11 H :    0.151257
  12 O :   -0.556635
  13 H :    0.224513
  14 O :   -0.570020
  15 H :    0.202643
  16 O :   -0.573242
  17 H :    0.236830
  18 H :    0.272975
  19 O :   -0.495440
  20 H :    0.136703
  21 H :    0.334211
  22 O :   -0.482134
  23 H :    0.274629
  24 H :    0.165262
  25 O :   -0.535120
  26 H :    0.275687
  27 H :    0.267146
  28 O :   -0.595316
  29 H :    0.232600
  30 H :    0.328572
  31 O :   -0.618612
  32 H :    0.301951
  33 H :    0.318239
  34 O :   -0.597523
  35 H :    0.306208
  36 H :    0.299898
  37 O :   -0.568213
  38 H :    0.247202
  39 H :    0.328949
  40 O :   -0.455796
  41 H :    0.194352
  42 H :    0.295641
  43 O :   -0.577549
  44 H :    0.229463
  45 H :    0.308534
  46 O :   -0.598326
  47 H :    0.341749
  48 H :    0.248513
  49 O :   -0.543208
  50 H :    0.254019
  51 H :    0.308669
  52 O :   -0.649096
  53 H :    0.284707
  54 H :    0.319138
  55 O :   -0.540375
  56 H :    0.295197
  57 H :    0.231126
  58 O :   -0.563439
  59 H :    0.296178
  60 H :    0.327985
  61 O :   -0.584783
  62 H :    0.300694
  63 H :    0.289162
  64 O :   -0.533949
  65 H :    0.313019
  66 H :    0.219558
  67 O :   -0.549144
  68 H :    0.278805
  69 H :    0.342294
  70 O :   -0.590277
  71 H :    0.317272
  72 H :    0.300391
  73 O :   -0.603594
  74 H :    0.338412
  75 H :    0.260444
  76 O :   -0.497235
  77 H :    0.277799
  78 H :    0.225884
  79 O :   -0.595271
  80 H :    0.328340
  81 H :    0.294280
  82 O :   -0.718094
  83 H :    0.318165
  84 H :    0.382305
  85 O :   -0.621639
  86 H :    0.315405
  87 H :    0.332506
  88 O :   -0.481589
  89 H :    0.287297
  90 H :    0.222595
  91 O :   -0.647225
  92 H :    0.324222
  93 H :    0.366972
  94 O :   -0.632172
  95 H :    0.303141
  96 H :    0.320972
  97 O :   -0.471627
  98 H :    0.263806
  99 H :    0.224284
 100 O :   -0.568123
 101 H :    0.270915
 102 H :    0.323606
 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
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.627931
   1 H :    0.145069
   2 H :    0.156788
   3 C :   -0.425760
   4 H :    0.201250
   5 H :    0.154581
   6 C :   -0.425617
   7 H :    0.171503
   8 H :    0.197355
   9 C :   -0.686941
  10 H :    0.155670
  11 H :    0.170285
  12 O :    0.303106
  13 H :    0.040645
  14 O :    0.374187
  15 H :   -0.096598
  16 O :    0.272281
  17 H :   -0.116951
  18 H :   -0.216570
  19 O :    0.229518
  20 H :   -0.206377
  21 H :   -0.041074
  22 O :    0.316132
  23 H :   -0.078457
  24 H :   -0.225713
  25 O :    0.226478
  26 H :   -0.137594
  27 H :   -0.061820
  28 O :    0.235784
  29 H :   -0.185002
  30 H :   -0.068084
  31 O :    0.246050
  32 H :   -0.137278
  33 H :   -0.072995
  34 O :    0.231144
  35 H :   -0.111253
  36 H :   -0.082448
  37 O :    0.238594
  38 H :   -0.138604
  39 H :   -0.046641
  40 O :    0.270760
  41 H :   -0.113998
  42 H :   -0.093990
  43 O :    0.201315
  44 H :   -0.159984
  45 H :   -0.109896
  46 O :    0.252724
  47 H :   -0.050031
  48 H :   -0.168089
  49 O :    0.198371
  50 H :   -0.141679
  51 H :   -0.067332
  52 O :    0.121808
  53 H :   -0.100647
  54 H :   -0.157472
  55 O :    0.203399
  56 H :   -0.141054
  57 H :   -0.111678
  58 O :    0.308374
  59 H :   -0.066685
  60 H :   -0.103268
  61 O :    0.190115
  62 H :   -0.104488
  63 H :   -0.044894
  64 O :    0.177861
  65 H :   -0.090009
  66 H :   -0.169260
  67 O :    0.305506
  68 H :   -0.162255
  69 H :    0.020605
  70 O :    0.167132
  71 H :   -0.063433
  72 H :   -0.109369
  73 O :    0.198472
  74 H :   -0.135139
  75 H :   -0.137403
  76 O :    0.264344
  77 H :   -0.105723
  78 H :   -0.179257
  79 O :    0.239201
  80 H :   -0.096701
  81 H :   -0.079416
  82 O :    0.132776
  83 H :   -0.158884
  84 H :   -0.055584
  85 O :    0.211323
  86 H :   -0.087319
  87 H :   -0.123227
  88 O :    0.240426
  89 H :   -0.082543
  90 H :   -0.129972
  91 O :    0.191188
  92 H :   -0.003194
  93 H :   -0.068377
  94 O :    0.146430
  95 H :   -0.113706
  96 H :   -0.101490
  97 O :    0.243505
  98 H :   -0.063078
  99 H :   -0.155463
 100 O :    0.209283
 101 H :   -0.095709
 102 H :   -0.069932
 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
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.551112  s :     2.551112
      pz      :     0.839777  p :     2.502387
      px      :     0.915395
      py      :     0.747216
      dz2     :     0.237246  d :     1.068648
      dxz     :     0.142820
      dyz     :     0.196922
      dx2y2   :     0.228750
      dxy     :     0.262910
      f0      :     0.048440  f :     0.505784
      f+1     :     0.024700
      f-1     :     0.094962
      f+2     :     0.067868
      f-2     :     0.081507
      f+3     :     0.119932
      f-3     :     0.068375
  1 H s       :     0.669682  s :     0.669682
      pz      :     0.044806  p :     0.155203
      px      :     0.064982
      py      :     0.045415
      dz2     :     0.005577  d :     0.030046
      dxz     :     0.005873
      dyz     :     0.003408
      dx2y2   :     0.007991
      dxy     :     0.007197
  2 H s       :     0.655678  s :     0.655678
      pz      :     0.077828  p :     0.156345
      px      :     0.044106
      py      :     0.034411
      dz2     :     0.011274  d :     0.031189
      dxz     :     0.010187
      dyz     :     0.008481
      dx2y2   :     0.000235
      dxy     :     0.001013
  3 C s       :     2.546386  s :     2.546386
      pz      :     0.863779  p :     2.582979
      px      :     0.863292
      py      :     0.855908
      dz2     :     0.214371  d :     0.897252
      dxz     :     0.141536
      dyz     :     0.169172
      dx2y2   :     0.147120
      dxy     :     0.225053
      f0      :     0.059747  f :     0.399144
      f+1     :     0.051279
      f-1     :     0.055302
      f+2     :     0.045288
      f-2     :     0.062993
      f+3     :     0.080831
      f-3     :     0.043705
  4 H s       :     0.621712  s :     0.621712
      pz      :     0.040436  p :     0.147310
      px      :     0.052460
      py      :     0.054413
      dz2     :     0.002707  d :     0.029729
      dxz     :     0.004160
      dyz     :     0.005445
      dx2y2   :     0.009304
      dxy     :     0.008113
  5 H s       :     0.654599  s :     0.654599
      pz      :     0.067634  p :     0.159441
      px      :     0.042027
      py      :     0.049779
      dz2     :     0.010435  d :     0.031380
      dxz     :     0.007198
      dyz     :     0.009111
      dx2y2   :     0.001810
      dxy     :     0.002826
  6 C s       :     2.563451  s :     2.563451
      pz      :     0.880859  p :     2.580980
      px      :     0.841432
      py      :     0.858689
      dz2     :     0.226983  d :     0.900281
      dxz     :     0.156722
      dyz     :     0.210756
      dx2y2   :     0.081346
      dxy     :     0.224474
      f0      :     0.098987  f :     0.380906
      f+1     :     0.036672
      f-1     :     0.056183
      f+2     :     0.060746
      f-2     :     0.069813
      f+3     :     0.019331
      f-3     :     0.039174
  7 H s       :     0.650187  s :     0.650187
      pz      :     0.039803  p :     0.149247
      px      :     0.057583
      py      :     0.051862
      dz2     :     0.003407  d :     0.029063
      dxz     :     0.005222
      dyz     :     0.004825
      dx2y2   :     0.007594
      dxy     :     0.008016
  8 H s       :     0.642432  s :     0.642432
      pz      :     0.037240  p :     0.135199
      px      :     0.054608
      py      :     0.043351
      dz2     :     0.003215  d :     0.025014
      dxz     :     0.005473
      dyz     :     0.003361
      dx2y2   :     0.006086
      dxy     :     0.006879
  9 C s       :     2.564495  s :     2.564495
      pz      :     0.810511  p :     2.519910
      px      :     0.883213
      py      :     0.826186
      dz2     :     0.319316  d :     1.094873
      dxz     :     0.182258
      dyz     :     0.265025
      dx2y2   :     0.143947
      dxy     :     0.184328
      f0      :     0.125141  f :     0.507663
      f+1     :     0.074734
      f-1     :     0.097476
      f+2     :     0.075196
      f-2     :     0.089244
      f+3     :     0.028730
      f-3     :     0.017142
 10 H s       :     0.655738  s :     0.655738
      pz      :     0.038693  p :     0.158980
      px      :     0.079527
      py      :     0.040760
      dz2     :     0.003434  d :     0.029612
      dxz     :     0.008177
      dyz     :     0.001264
      dx2y2   :     0.007444
      dxy     :     0.009293
 11 H s       :     0.663699  s :     0.663699
      pz      :     0.030479  p :     0.139803
      px      :     0.048505
      py      :     0.060819
      dz2     :     0.003164  d :     0.026214
      dxz     :     0.001847
      dyz     :     0.005598
      dx2y2   :     0.008647
      dxy     :     0.006958
 12 O s       :     3.128668  s :     3.128668
      pz      :     1.387149  p :     4.164296
      px      :     1.315635
      py      :     1.461512
      dz2     :     0.089745  d :     0.326125
      dxz     :     0.082012
      dyz     :     0.060066
      dx2y2   :     0.045951
      dxy     :     0.048350
      f0      :     0.017671  f :     0.077805
      f+1     :     0.012721
      f-1     :     0.011754
      f+2     :     0.011291
      f-2     :     0.014349
      f+3     :     0.006126
      f-3     :     0.003892
 13 H s       :     0.554532  s :     0.554532
      pz      :     0.068577  p :     0.319361
      px      :     0.166276
      py      :     0.084507
      dz2     :     0.009618  d :     0.085463
      dxz     :     0.022235
      dyz     :     0.002977
      dx2y2   :     0.025420
      dxy     :     0.025214
 14 O s       :     3.058008  s :     3.058008
      pz      :     1.451626  p :     4.134533
      px      :     1.366752
      py      :     1.316155
      dz2     :     0.083490  d :     0.351600
      dxz     :     0.026481
      dyz     :     0.063151
      dx2y2   :     0.056807
      dxy     :     0.121671
      f0      :     0.004763  f :     0.081673
      f+1     :     0.004049
      f-1     :     0.022323
      f+2     :     0.009607
      f-2     :     0.009801
      f+3     :     0.019918
      f-3     :     0.011211
 15 H s       :     0.592578  s :     0.592578
      pz      :     0.107085  p :     0.395003
      px      :     0.177743
      py      :     0.110175
      dz2     :     0.008789  d :     0.109017
      dxz     :     0.028455
      dyz     :     0.010084
      dx2y2   :     0.034710
      dxy     :     0.026978
 16 O s       :     3.163781  s :     3.163781
      pz      :     1.594143  p :     4.398589
      px      :     1.484251
      py      :     1.320196
      dz2     :     0.024413  d :     0.143461
      dxz     :     0.027590
      dyz     :     0.013687
      dx2y2   :     0.013325
      dxy     :     0.064446
      f0      :     0.001812  f :     0.021887
      f+1     :     0.002981
      f-1     :     0.002283
      f+2     :     0.000792
      f-2     :     0.002666
      f+3     :     0.007138
      f-3     :     0.004214
 17 H s       :     0.611727  s :     0.611727
      pz      :     0.115389  p :     0.404328
      px      :     0.140878
      py      :     0.148061
      dz2     :     0.011518  d :     0.100896
      dxz     :     0.013834
      dyz     :     0.021466
      dx2y2   :     0.027177
      dxy     :     0.026901
 18 H s       :     0.599457  s :     0.599457
      pz      :     0.117596  p :     0.510714
      px      :     0.188146
      py      :     0.204973
      dz2     :     0.009411  d :     0.106399
      dxz     :     0.016088
      dyz     :     0.022130
      dx2y2   :     0.031184
      dxy     :     0.027587
 19 O s       :     3.206432  s :     3.206432
      pz      :     1.629883  p :     4.451700
      px      :     1.516259
      py      :     1.305557
      dz2     :     0.012594  d :     0.093107
      dxz     :     0.017253
      dyz     :     0.013678
      dx2y2   :     0.011232
      dxy     :     0.038351
      f0      :     0.002246  f :     0.019243
      f+1     :     0.001333
      f-1     :     0.000649
      f+2     :     0.001337
      f-2     :     0.004279
      f+3     :     0.006276
      f-3     :     0.003123
 20 H s       :     0.642921  s :     0.642921
      pz      :     0.145619  p :     0.449306
      px      :     0.153526
      py      :     0.150161
      dz2     :     0.013766  d :     0.114150
      dxz     :     0.011421
      dyz     :     0.029398
      dx2y2   :     0.028646
      dxy     :     0.030919
 21 H s       :     0.590033  s :     0.590033
      pz      :     0.111764  p :     0.368163
      px      :     0.146265
      py      :     0.110134
      dz2     :     0.011278  d :     0.082877
      dxz     :     0.013706
      dyz     :     0.015216
      dx2y2   :     0.021819
      dxy     :     0.020860
 22 O s       :     3.169536  s :     3.169536
      pz      :     1.559146  p :     4.403138
      px      :     1.314641
      py      :     1.529352
      dz2     :     0.027898  d :     0.092214
      dxz     :     0.006592
      dyz     :     0.012415
      dx2y2   :     0.019811
      dxy     :     0.025498
      f0      :     0.002767  f :     0.018980
      f+1     :     0.002201
      f-1     :     0.000828
      f+2     :     0.001226
      f-2     :     0.002571
      f+3     :     0.004186
      f-3     :     0.005202
 23 H s       :     0.612478  s :     0.612478
      pz      :     0.101347  p :     0.372291
      px      :     0.157527
      py      :     0.113417
      dz2     :     0.008551  d :     0.093688
      dxz     :     0.027901
      dyz     :     0.003629
      dx2y2   :     0.022935
      dxy     :     0.030671
 24 H s       :     0.647260  s :     0.647260
      pz      :     0.149342  p :     0.460590
      px      :     0.116137
      py      :     0.195110
      dz2     :     0.022866  d :     0.117863
      dxz     :     0.013455
      dyz     :     0.027212
      dx2y2   :     0.032014
      dxy     :     0.022315
 25 O s       :     3.192848  s :     3.192848
      pz      :     1.441363  p :     4.484719
      px      :     1.589198
      py      :     1.454158
      dz2     :     0.021111  d :     0.080226
      dxz     :     0.016978
      dyz     :     0.011064
      dx2y2   :     0.014649
      dxy     :     0.016424
      f0      :     0.002269  f :     0.015729
      f+1     :     0.003745
      f-1     :     0.002623
      f+2     :     0.001869
      f-2     :     0.000723
      f+3     :     0.002356
      f-3     :     0.002144
 26 H s       :     0.621175  s :     0.621175
      pz      :     0.092003  p :     0.416376
      px      :     0.116459
      py      :     0.207914
      dz2     :     0.010744  d :     0.100044
      dxz     :     0.003937
      dyz     :     0.025117
      dx2y2   :     0.029297
      dxy     :     0.030948
 27 H s       :     0.621148  s :     0.621148
      pz      :     0.158896  p :     0.349191
      px      :     0.114056
      py      :     0.076239
      dz2     :     0.032549  d :     0.091481
      dxz     :     0.026856
      dyz     :     0.019917
      dx2y2   :     0.006734
      dxy     :     0.005425
 28 O s       :     3.186627  s :     3.186627
      pz      :     1.545881  p :     4.446139
      px      :     1.351854
      py      :     1.548404
      dz2     :     0.015608  d :     0.113223
      dxz     :     0.033118
      dyz     :     0.014036
      dx2y2   :     0.018070
      dxy     :     0.032392
      f0      :     0.000667  f :     0.018227
      f+1     :     0.003071
      f-1     :     0.002505
      f+2     :     0.002410
      f-2     :     0.003509
      f+3     :     0.002928
      f-3     :     0.003137
 29 H s       :     0.636672  s :     0.636672
      pz      :     0.115213  p :     0.437921
      px      :     0.156992
      py      :     0.165715
      dz2     :     0.008555  d :     0.110410
      dxz     :     0.021268
      dyz     :     0.016628
      dx2y2   :     0.037095
      dxy     :     0.026864
 30 H s       :     0.600313  s :     0.600313
      pz      :     0.139467  p :     0.381934
      px      :     0.147269
      py      :     0.095199
      dz2     :     0.019948  d :     0.085837
      dxz     :     0.022160
      dyz     :     0.010790
      dx2y2   :     0.013471
      dxy     :     0.019468
 31 O s       :     3.194607  s :     3.194607
      pz      :     1.517593  p :     4.455114
      px      :     1.272688
      py      :     1.664833
      dz2     :     0.010934  d :     0.086770
      dxz     :     0.043880
      dyz     :     0.005751
      dx2y2   :     0.016196
      dxy     :     0.010009
      f0      :     0.002852  f :     0.017459
      f+1     :     0.003030
      f-1     :     0.000352
      f+2     :     0.005291
      f-2     :     0.002913
      f+3     :     0.000711
      f-3     :     0.002309
 32 H s       :     0.629838  s :     0.629838
      pz      :     0.148226  p :     0.400414
      px      :     0.122383
      py      :     0.129804
      dz2     :     0.023218  d :     0.107026
      dxz     :     0.026646
      dyz     :     0.015176
      dx2y2   :     0.018001
      dxy     :     0.023985
 33 H s       :     0.603945  s :     0.603945
      pz      :     0.121695  p :     0.380630
      px      :     0.143145
      py      :     0.115790
      dz2     :     0.013002  d :     0.088419
      dxz     :     0.026161
      dyz     :     0.007647
      dx2y2   :     0.017773
      dxy     :     0.023836
 34 O s       :     3.204518  s :     3.204518
      pz      :     1.539573  p :     4.476656
      px      :     1.430510
      py      :     1.506573
      dz2     :     0.003725  d :     0.070757
      dxz     :     0.016233
      dyz     :     0.016621
      dx2y2   :     0.001527
      dxy     :     0.032651
      f0      :     0.002211  f :     0.016925
      f+1     :     0.001250
      f-1     :     0.000661
      f+2     :     0.000652
      f-2     :     0.005789
      f+3     :     0.003923
      f-3     :     0.002439
 35 H s       :     0.621071  s :     0.621071
      pz      :     0.114863  p :     0.387843
      px      :     0.122752
      py      :     0.150228
      dz2     :     0.017155  d :     0.102338
      dxz     :     0.015082
      dyz     :     0.019069
      dx2y2   :     0.027055
      dxy     :     0.023976
 36 H s       :     0.615545  s :     0.615545
      pz      :     0.120545  p :     0.369791
      px      :     0.114523
      py      :     0.134723
      dz2     :     0.021123  d :     0.097112
      dxz     :     0.016079
      dyz     :     0.018807
      dx2y2   :     0.020268
      dxy     :     0.020835
 37 O s       :     3.209806  s :     3.209806
      pz      :     1.386394  p :     4.454384
      px      :     1.580962
      py      :     1.487028
      dz2     :     0.037370  d :     0.078735
      dxz     :     0.003624
      dyz     :     0.004079
      dx2y2   :     0.014081
      dxy     :     0.019582
      f0      :     0.007577  f :     0.018481
      f+1     :     0.001597
      f-1     :     0.003070
      f+2     :     0.000248
      f-2     :     0.000510
      f+3     :     0.004346
      f-3     :     0.001132
 38 H s       :     0.614447  s :     0.614447
      pz      :     0.089734  p :     0.425042
      px      :     0.145033
      py      :     0.190274
      dz2     :     0.010767  d :     0.099115
      dxz     :     0.008868
      dyz     :     0.019083
      dx2y2   :     0.033832
      dxy     :     0.026566
 39 H s       :     0.602937  s :     0.602937
      pz      :     0.167151  p :     0.352095
      px      :     0.097004
      py      :     0.087941
      dz2     :     0.033017  d :     0.091608
      dxz     :     0.030039
      dyz     :     0.028065
      dx2y2   :     0.000151
      dxy     :     0.000336
 40 O s       :     3.185132  s :     3.185132
      pz      :     1.296394  p :     4.426229
      px      :     1.476181
      py      :     1.653655
      dz2     :     0.024213  d :     0.098648
      dxz     :     0.040829
      dyz     :     0.009152
      dx2y2   :     0.011653
      dxy     :     0.012801
      f0      :     0.004928  f :     0.019231
      f+1     :     0.004527
      f-1     :     0.000998
      f+2     :     0.004529
      f-2     :     0.001784
      f+3     :     0.001547
      f-3     :     0.000917
 41 H s       :     0.631611  s :     0.631611
      pz      :     0.097625  p :     0.379676
      px      :     0.164607
      py      :     0.117444
      dz2     :     0.021337  d :     0.102712
      dxz     :     0.024227
      dyz     :     0.012428
      dx2y2   :     0.019621
      dxy     :     0.025099
 42 H s       :     0.599415  s :     0.599415
      pz      :     0.189532  p :     0.403970
      px      :     0.108335
      py      :     0.106102
      dz2     :     0.027351  d :     0.090605
      dxz     :     0.028690
      dyz     :     0.028714
      dx2y2   :     0.002582
      dxy     :     0.003268
 43 O s       :     3.210924  s :     3.210924
      pz      :     1.383532  p :     4.501562
      px      :     1.605052
      py      :     1.512978
      dz2     :     0.023390  d :     0.069292
      dxz     :     0.013689
      dyz     :     0.012797
      dx2y2   :     0.004056
      dxy     :     0.015361
      f0      :     0.004446  f :     0.016908
      f+1     :     0.004554
      f-1     :     0.000888
      f+2     :     0.000583
      f-2     :     0.003016
      f+3     :     0.002996
      f-3     :     0.000425
 44 H s       :     0.646213  s :     0.646213
      pz      :     0.166370  p :     0.407179
      px      :     0.132837
      py      :     0.107972
      dz2     :     0.034257  d :     0.106593
      dxz     :     0.033917
      dyz     :     0.029725
      dx2y2   :     0.004536
      dxy     :     0.004158
 45 H s       :     0.592256  s :     0.592256
      pz      :     0.097580  p :     0.429560
      px      :     0.153364
      py      :     0.178616
      dz2     :     0.013750  d :     0.088080
      dxz     :     0.010179
      dyz     :     0.015624
      dx2y2   :     0.025536
      dxy     :     0.022991
 46 O s       :     3.190178  s :     3.190178
      pz      :     1.442696  p :     4.453934
      px      :     1.484446
      py      :     1.526792
      dz2     :     0.028771  d :     0.085631
      dxz     :     0.017431
      dyz     :     0.006939
      dx2y2   :     0.009697
      dxy     :     0.022793
      f0      :     0.002836  f :     0.017533
      f+1     :     0.004974
      f-1     :     0.002375
      f+2     :     0.001528
      f-2     :     0.000883
      f+3     :     0.002953
      f-3     :     0.001985
 47 H s       :     0.594990  s :     0.594990
      pz      :     0.188852  p :     0.369322
      px      :     0.095454
      py      :     0.085016
      dz2     :     0.031335  d :     0.085719
      dxz     :     0.022711
      dyz     :     0.021014
      dx2y2   :     0.004833
      dxy     :     0.005825
 48 H s       :     0.642891  s :     0.642891
      pz      :     0.102000  p :     0.413668
      px      :     0.145932
      py      :     0.165736
      dz2     :     0.009641  d :     0.111530
      dxz     :     0.016050
      dyz     :     0.018634
      dx2y2   :     0.040483
      dxy     :     0.026722
 49 O s       :     3.210354  s :     3.210354
      pz      :     1.310699  p :     4.507399
      px      :     1.644578
      py      :     1.552122
      dz2     :     0.012095  d :     0.067495
      dxz     :     0.009390
      dyz     :     0.035254
      dx2y2   :     0.004550
      dxy     :     0.006206
      f0      :     0.000921  f :     0.016381
      f+1     :     0.001496
      f-1     :     0.006027
      f+2     :     0.004169
      f-2     :     0.002713
      f+3     :     0.000415
      f-3     :     0.000639
 50 H s       :     0.633344  s :     0.633344
      pz      :     0.127234  p :     0.405412
      px      :     0.118168
      py      :     0.160010
      dz2     :     0.025856  d :     0.102923
      dxz     :     0.020644
      dyz     :     0.026413
      dx2y2   :     0.013559
      dxy     :     0.016451
 51 H s       :     0.615516  s :     0.615516
      pz      :     0.120522  p :     0.358256
      px      :     0.117692
      py      :     0.120042
      dz2     :     0.024132  d :     0.093560
      dxz     :     0.022428
      dyz     :     0.025254
      dx2y2   :     0.010891
      dxy     :     0.010856
 52 O s       :     3.218558  s :     3.218558
      pz      :     1.561219  p :     4.570561
      px      :     1.623113
      py      :     1.386229
      dz2     :     0.011584  d :     0.074374
      dxz     :     0.016612
      dyz     :     0.019953
      dx2y2   :     0.015303
      dxy     :     0.010921
      f0      :     0.001331  f :     0.014700
      f+1     :     0.002115
      f-1     :     0.003377
      f+2     :     0.001740
      f-2     :     0.002235
      f+3     :     0.001614
      f-3     :     0.002290
 53 H s       :     0.609521  s :     0.609521
      pz      :     0.101081  p :     0.401812
      px      :     0.103783
      py      :     0.196948
      dz2     :     0.008035  d :     0.089314
      dxz     :     0.003786
      dyz     :     0.025557
      dx2y2   :     0.025671
      dxy     :     0.026265
 54 H s       :     0.614822  s :     0.614822
      pz      :     0.196410  p :     0.446769
      px      :     0.147821
      py      :     0.102538
      dz2     :     0.027719  d :     0.095881
      dxz     :     0.023572
      dyz     :     0.019614
      dx2y2   :     0.014215
      dxy     :     0.010760
 55 O s       :     3.202448  s :     3.202448
      pz      :     1.322848  p :     4.503657
      px      :     1.534365
      py      :     1.646444
      dz2     :     0.032348  d :     0.073092
      dxz     :     0.020662
      dyz     :     0.003967
      dx2y2   :     0.007758
      dxy     :     0.008358
      f0      :     0.006516  f :     0.017403
      f+1     :     0.003522
      f-1     :     0.001116
      f+2     :     0.001507
      f-2     :     0.002063
      f+3     :     0.000542
      f-3     :     0.002137
 56 H s       :     0.595199  s :     0.595199
      pz      :     0.116496  p :     0.445142
      px      :     0.201076
      py      :     0.127570
      dz2     :     0.018221  d :     0.100713
      dxz     :     0.020349
      dyz     :     0.009880
      dx2y2   :     0.026121
      dxy     :     0.026142
 57 H s       :     0.636442  s :     0.636442
      pz      :     0.159280  p :     0.376563
      px      :     0.103602
      py      :     0.113680
      dz2     :     0.030813  d :     0.098672
      dxz     :     0.032004
      dyz     :     0.034113
      dx2y2   :     0.000939
      dxy     :     0.000803
 58 O s       :     3.190717  s :     3.190717
      pz      :     1.492734  p :     4.385954
      px      :     1.447371
      py      :     1.445848
      dz2     :     0.011943  d :     0.095663
      dxz     :     0.028534
      dyz     :     0.020982
      dx2y2   :     0.028507
      dxy     :     0.005699
      f0      :     0.002665  f :     0.019292
      f+1     :     0.001224
      f-1     :     0.001071
      f+2     :     0.005872
      f-2     :     0.001401
      f+3     :     0.003609
      f-3     :     0.003450
 59 H s       :     0.609749  s :     0.609749
      pz      :     0.110810  p :     0.360747
      px      :     0.162785
      py      :     0.087153
      dz2     :     0.017995  d :     0.096189
      dxz     :     0.026140
      dyz     :     0.007039
      dx2y2   :     0.023069
      dxy     :     0.021945
 60 H s       :     0.615257  s :     0.615257
      pz      :     0.114695  p :     0.383829
      px      :     0.098812
      py      :     0.170323
      dz2     :     0.018134  d :     0.104182
      dxz     :     0.006984
      dyz     :     0.028815
      dx2y2   :     0.023359
      dxy     :     0.026891
 61 O s       :     3.233460  s :     3.233460
      pz      :     1.474051  p :     4.476956
      px      :     1.605283
      py      :     1.397622
      dz2     :     0.016660  d :     0.079690
      dxz     :     0.017612
      dyz     :     0.012849
      dx2y2   :     0.029684
      dxy     :     0.002885
      f0      :     0.001110  f :     0.019780
      f+1     :     0.004603
      f-1     :     0.003382
      f+2     :     0.004924
      f-2     :     0.000410
      f+3     :     0.001082
      f-3     :     0.004269
 62 H s       :     0.623123  s :     0.623123
      pz      :     0.095548  p :     0.381434
      px      :     0.108632
      py      :     0.177254
      dz2     :     0.010102  d :     0.099932
      dxz     :     0.000753
      dyz     :     0.030198
      dx2y2   :     0.025674
      dxy     :     0.033205
 63 H s       :     0.608425  s :     0.608425
      pz      :     0.148213  p :     0.348126
      px      :     0.123459
      py      :     0.076453
      dz2     :     0.028193  d :     0.088343
      dxz     :     0.025271
      dyz     :     0.016766
      dx2y2   :     0.010014
      dxy     :     0.008099
 64 O s       :     3.221233  s :     3.221233
      pz      :     1.524549  p :     4.515851
      px      :     1.333897
      py      :     1.657405
      dz2     :     0.003669  d :     0.066804
      dxz     :     0.037646
      dyz     :     0.007670
      dx2y2   :     0.012633
      dxy     :     0.005186
      f0      :     0.002192  f :     0.018251
      f+1     :     0.006315
      f-1     :     0.000882
      f+2     :     0.004636
      f-2     :     0.002582
      f+3     :     0.000682
      f-3     :     0.000962
 65 H s       :     0.598290  s :     0.598290
      pz      :     0.172859  p :     0.400440
      px      :     0.115286
      py      :     0.112294
      dz2     :     0.022776  d :     0.091279
      dxz     :     0.022964
      dyz     :     0.017007
      dx2y2   :     0.013813
      dxy     :     0.014720
 66 H s       :     0.640087  s :     0.640087
      pz      :     0.156541  p :     0.423321
      px      :     0.140105
      py      :     0.126674
      dz2     :     0.021806  d :     0.105852
      dxz     :     0.027690
      dyz     :     0.014798
      dx2y2   :     0.018936
      dxy     :     0.022622
 67 O s       :     3.183312  s :     3.183312
      pz      :     1.513787  p :     4.355406
      px      :     1.363709
      py      :     1.477910
      dz2     :     0.014447  d :     0.131262
      dxz     :     0.045830
      dyz     :     0.014510
      dx2y2   :     0.018079
      dxy     :     0.038396
      f0      :     0.002452  f :     0.024514
      f+1     :     0.003699
      f-1     :     0.002078
      f+2     :     0.003994
      f-2     :     0.005966
      f+3     :     0.005444
      f-3     :     0.000882
 68 H s       :     0.611845  s :     0.611845
      pz      :     0.167334  p :     0.447582
      px      :     0.179688
      py      :     0.100560
      dz2     :     0.024633  d :     0.102828
      dxz     :     0.027560
      dyz     :     0.013550
      dx2y2   :     0.016742
      dxy     :     0.020343
 69 H s       :     0.582393  s :     0.582393
      pz      :     0.103033  p :     0.313504
      px      :     0.093412
      py      :     0.117058
      dz2     :     0.011847  d :     0.083498
      dxz     :     0.015517
      dyz     :     0.016498
      dx2y2   :     0.021966
      dxy     :     0.017669
 70 O s       :     3.223199  s :     3.223199
      pz      :     1.492219  p :     4.530106
      px      :     1.504439
      py      :     1.533447
      dz2     :     0.018660  d :     0.062942
      dxz     :     0.003280
      dyz     :     0.016106
      dx2y2   :     0.007199
      dxy     :     0.017697
      f0      :     0.001186  f :     0.016621
      f+1     :     0.003701
      f-1     :     0.004590
      f+2     :     0.001583
      f-2     :     0.000605
      f+3     :     0.000418
      f-3     :     0.004538
 71 H s       :     0.609413  s :     0.609413
      pz      :     0.082952  p :     0.363912
      px      :     0.163036
      py      :     0.117924
      dz2     :     0.009417  d :     0.090108
      dxz     :     0.018728
      dyz     :     0.007791
      dx2y2   :     0.029659
      dxy     :     0.024513
 72 H s       :     0.627109  s :     0.627109
      pz      :     0.165840  p :     0.382696
      px      :     0.096622
      py      :     0.120234
      dz2     :     0.034653  d :     0.099563
      dxz     :     0.022098
      dyz     :     0.026034
      dx2y2   :     0.007856
      dxy     :     0.008923
 73 O s       :     3.182513  s :     3.182513
      pz      :     1.438453  p :     4.526609
      px      :     1.576776
      py      :     1.511379
      dz2     :     0.033678  d :     0.077099
      dxz     :     0.010536
      dyz     :     0.010691
      dx2y2   :     0.003348
      dxy     :     0.018846
      f0      :     0.005365  f :     0.015309
      f+1     :     0.001946
      f-1     :     0.002649
      f+2     :     0.000553
      f-2     :     0.000599
      f+3     :     0.002320
      f-3     :     0.001876
 74 H s       :     0.590901  s :     0.590901
      pz      :     0.242431  p :     0.445269
      px      :     0.105857
      py      :     0.096981
      dz2     :     0.035018  d :     0.098969
      dxz     :     0.030874
      dyz     :     0.028681
      dx2y2   :     0.002128
      dxy     :     0.002268
 75 H s       :     0.634491  s :     0.634491
      pz      :     0.087366  p :     0.400724
      px      :     0.155431
      py      :     0.157927
      dz2     :     0.010991  d :     0.102188
      dxz     :     0.012905
      dyz     :     0.016530
      dx2y2   :     0.036093
      dxy     :     0.025669
 76 O s       :     3.181466  s :     3.181466
      pz      :     1.499262  p :     4.473060
      px      :     1.490817
      py      :     1.482981
      dz2     :     0.001505  d :     0.064254
      dxz     :     0.016166
      dyz     :     0.020231
      dx2y2   :     0.021547
      dxy     :     0.004806
      f0      :     0.002640  f :     0.016876
      f+1     :     0.001029
      f-1     :     0.000621
      f+2     :     0.006059
      f-2     :     0.001234
      f+3     :     0.001843
      f-3     :     0.003451
 77 H s       :     0.620843  s :     0.620843
      pz      :     0.120928  p :     0.387575
      px      :     0.092443
      py      :     0.174204
      dz2     :     0.019336  d :     0.097305
      dxz     :     0.007973
      dyz     :     0.025430
      dx2y2   :     0.022506
      dxy     :     0.022059
 78 H s       :     0.645433  s :     0.645433
      pz      :     0.137131  p :     0.420828
      px      :     0.170407
      py      :     0.113290
      dz2     :     0.027040  d :     0.112996
      dxz     :     0.026281
      dyz     :     0.013562
      dx2y2   :     0.021919
      dxy     :     0.024194
 79 O s       :     3.207921  s :     3.207921
      pz      :     1.641133  p :     4.457562
      px      :     1.390657
      py      :     1.425772
      dz2     :     0.010781  d :     0.077390
      dxz     :     0.011292
      dyz     :     0.009939
      dx2y2   :     0.037480
      dxy     :     0.007899
      f0      :     0.001537  f :     0.017926
      f+1     :     0.001555
      f-1     :     0.001437
      f+2     :     0.002726
      f-2     :     0.001117
      f+3     :     0.005273
      f-3     :     0.004282
 80 H s       :     0.617010  s :     0.617010
      pz      :     0.118653  p :     0.379754
      px      :     0.086095
      py      :     0.175006
      dz2     :     0.011343  d :     0.099937
      dxz     :     0.002745
      dyz     :     0.032591
      dx2y2   :     0.028159
      dxy     :     0.025099
 81 H s       :     0.619393  s :     0.619393
      pz      :     0.112613  p :     0.364996
      px      :     0.168441
      py      :     0.083941
      dz2     :     0.009856  d :     0.095027
      dxz     :     0.031967
      dyz     :     0.001619
      dx2y2   :     0.026153
      dxy     :     0.025432
 82 O s       :     3.233566  s :     3.233566
      pz      :     1.361545  p :     4.540190
      px      :     1.541406
      py      :     1.637239
      dz2     :     0.026669  d :     0.077107
      dxz     :     0.019161
      dyz     :     0.012175
      dx2y2   :     0.005365
      dxy     :     0.013736
      f0      :     0.005206  f :     0.016362
      f+1     :     0.001191
      f-1     :     0.003396
      f+2     :     0.000755
      f-2     :     0.003243
      f+3     :     0.000639
      f-3     :     0.001932
 83 H s       :     0.639756  s :     0.639756
      pz      :     0.173822  p :     0.410306
      px      :     0.111677
      py      :     0.124806
      dz2     :     0.033298  d :     0.108823
      dxz     :     0.034611
      dyz     :     0.036982
      dx2y2   :     0.002353
      dxy     :     0.001580
 84 H s       :     0.570263  s :     0.570263
      pz      :     0.113942  p :     0.409338
      px      :     0.171975
      py      :     0.123421
      dz2     :     0.013840  d :     0.075983
      dxz     :     0.015443
      dyz     :     0.010112
      dx2y2   :     0.018879
      dxy     :     0.017709
 85 O s       :     3.213619  s :     3.213619
      pz      :     1.587194  p :     4.469124
      px      :     1.438168
      py      :     1.443762
      dz2     :     0.005807  d :     0.086323
      dxz     :     0.025831
      dyz     :     0.010470
      dx2y2   :     0.040567
      dxy     :     0.003647
      f0      :     0.002362  f :     0.019610
      f+1     :     0.000845
      f-1     :     0.001853
      f+2     :     0.005789
      f-2     :     0.000339
      f+3     :     0.003775
      f-3     :     0.004648
 86 H s       :     0.615849  s :     0.615849
      pz      :     0.109877  p :     0.371942
      px      :     0.089458
      py      :     0.172608
      dz2     :     0.013696  d :     0.099528
      dxz     :     0.003549
      dyz     :     0.030149
      dx2y2   :     0.025211
      dxy     :     0.026923
 87 H s       :     0.593343  s :     0.593343
      pz      :     0.122056  p :     0.438159
      px      :     0.232672
      py      :     0.083431
      dz2     :     0.015938  d :     0.091724
      dxz     :     0.026514
      dyz     :     0.005225
      dx2y2   :     0.023043
      dxy     :     0.021003
 88 O s       :     3.194575  s :     3.194575
      pz      :     1.559133  p :     4.473629
      px      :     1.640618
      py      :     1.273879
      dz2     :     0.004510  d :     0.074885
      dxz     :     0.004123
      dyz     :     0.032695
      dx2y2   :     0.019982
      dxy     :     0.013575
      f0      :     0.002728  f :     0.016486
      f+1     :     0.000119
      f-1     :     0.001740
      f+2     :     0.004685
      f-2     :     0.003812
      f+3     :     0.002779
      f-3     :     0.000623
 89 H s       :     0.621938  s :     0.621938
      pz      :     0.125336  p :     0.364312
      px      :     0.114758
      py      :     0.124218
      dz2     :     0.015681  d :     0.096293
      dxz     :     0.009296
      dyz     :     0.027613
      dx2y2   :     0.018680
      dxy     :     0.025023
 90 H s       :     0.633418  s :     0.633418
      pz      :     0.140010  p :     0.392567
      px      :     0.123667
      py      :     0.128889
      dz2     :     0.019972  d :     0.103987
      dxz     :     0.011756
      dyz     :     0.028188
      dx2y2   :     0.018586
      dxy     :     0.025486
 91 O s       :     3.226379  s :     3.226379
      pz      :     1.287557  p :     4.480457
      px      :     1.542428
      py      :     1.650471
      dz2     :     0.017960  d :     0.084620
      dxz     :     0.032021
      dyz     :     0.009974
      dx2y2   :     0.013200
      dxy     :     0.011465
      f0      :     0.000317  f :     0.017356
      f+1     :     0.007859
      f-1     :     0.002053
      f+2     :     0.002640
      f-2     :     0.002727
      f+3     :     0.001420
      f-3     :     0.000340
 92 H s       :     0.601948  s :     0.601948
      pz      :     0.113872  p :     0.318994
      px      :     0.109572
      py      :     0.095550
      dz2     :     0.021096  d :     0.082252
      dxz     :     0.024940
      dyz     :     0.020333
      dx2y2   :     0.007997
      dxy     :     0.007886
 93 H s       :     0.604741  s :     0.604741
      pz      :     0.124845  p :     0.367133
      px      :     0.130839
      py      :     0.111449
      dz2     :     0.023958  d :     0.096503
      dxz     :     0.026878
      dyz     :     0.022983
      dx2y2   :     0.011226
      dxy     :     0.011458
 94 O s       :     3.222400  s :     3.222400
      pz      :     1.316203  p :     4.545490
      px      :     1.580480
      py      :     1.648807
      dz2     :     0.030215  d :     0.070069
      dxz     :     0.022463
      dyz     :     0.008311
      dx2y2   :     0.003195
      dxy     :     0.005886
      f0      :     0.005113  f :     0.015611
      f+1     :     0.002213
      f-1     :     0.002182
      f+2     :     0.000919
      f-2     :     0.003317
      f+3     :     0.000305
      f-3     :     0.001563
 95 H s       :     0.628699  s :     0.628699
      pz      :     0.095418  p :     0.384207
      px      :     0.155311
      py      :     0.133479
      dz2     :     0.019826  d :     0.100799
      dxz     :     0.019770
      dyz     :     0.014570
      dx2y2   :     0.025120
      dxy     :     0.021513
 96 H s       :     0.600904  s :     0.600904
      pz      :     0.203217  p :     0.411511
      px      :     0.106806
      py      :     0.101488
      dz2     :     0.028233  d :     0.089075
      dxz     :     0.028359
      dyz     :     0.029404
      dx2y2   :     0.001910
      dxy     :     0.001169
 97 O s       :     3.194259  s :     3.194259
      pz      :     1.537896  p :     4.471626
      px      :     1.407406
      py      :     1.526323
      dz2     :     0.011979  d :     0.074136
      dxz     :     0.020743
      dyz     :     0.017051
      dx2y2   :     0.004943
      dxy     :     0.019419
      f0      :     0.002186  f :     0.016474
      f+1     :     0.002852
      f-1     :     0.002590
      f+2     :     0.000952
      f-2     :     0.004656
      f+3     :     0.000969
      f-3     :     0.002270
 98 H s       :     0.620051  s :     0.620051
      pz      :     0.108100  p :     0.350661
      px      :     0.134337
      py      :     0.108223
      dz2     :     0.010627  d :     0.092365
      dxz     :     0.022391
      dyz     :     0.011604
      dx2y2   :     0.026837
      dxy     :     0.020907
 99 H s       :     0.639786  s :     0.639786
      pz      :     0.165893  p :     0.406397
      px      :     0.110165
      py      :     0.130338
      dz2     :     0.029568  d :     0.109281
      dxz     :     0.022715
      dyz     :     0.025004
      dx2y2   :     0.018990
      dxy     :     0.013005
100 O s       :     3.208962  s :     3.208962
      pz      :     1.507193  p :     4.463674
      px      :     1.424587
      py      :     1.531894
      dz2     :     0.024999  d :     0.098781
      dxz     :     0.017186
      dyz     :     0.019528
      dx2y2   :     0.023416
      dxy     :     0.013651
      f0      :     0.002393  f :     0.019300
      f+1     :     0.002193
      f-1     :     0.004488
      f+2     :     0.003395
      f-2     :     0.001879
      f+3     :     0.001909
      f-3     :     0.003044
101 H s       :     0.619720  s :     0.619720
      pz      :     0.102147  p :     0.375687
      px      :     0.159868
      py      :     0.113672
      dz2     :     0.008819  d :     0.100301
      dxz     :     0.025167
      dyz     :     0.008780
      dx2y2   :     0.032001
      dxy     :     0.025535
102 H s       :     0.598247  s :     0.598247
      pz      :     0.194496  p :     0.383804
      px      :     0.078039
      py      :     0.111269
      dz2     :     0.028908  d :     0.087881
      dxz     :     0.016832
      dyz     :     0.024868
      dx2y2   :     0.009392
      dxy     :     0.007881
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 
607 Q 
608 Q 
609 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      6.5383     6.0000    -0.5383     3.8474     3.8474    -0.0000
  1 H      0.7416     1.0000     0.2584     0.9005     0.9005     0.0000
  2 H      0.8117     1.0000     0.1883     0.9440     0.9440     0.0000
  3 C      6.2618     6.0000    -0.2618     3.4405     3.4405    -0.0000
  4 H      0.7685     1.0000     0.2315     0.9653     0.9653    -0.0000
  5 H      0.7945     1.0000     0.2055     0.9375     0.9375    -0.0000
  6 C      6.1215     6.0000    -0.1215     3.6183     3.6183    -0.0000
  7 H      0.8493     1.0000     0.1507     0.9895     0.9895    -0.0000
  8 H      0.8959     1.0000     0.1041     0.9754     0.9754     0.0000
  9 C      5.9964     6.0000     0.0036     3.2336     3.2336     0.0000
 10 H      0.7890     1.0000     0.2110     1.0121     1.0121     0.0000
 11 H      0.8487     1.0000     0.1513     0.9831     0.9831     0.0000
 12 O      8.5566     8.0000    -0.5566     1.7242     1.7242    -0.0000
 13 H      0.7755     1.0000     0.2245     1.0233     1.0233    -0.0000
 14 O      8.5700     8.0000    -0.5700     2.1268     2.1268    -0.0000
 15 H      0.7974     1.0000     0.2026     0.9725     0.9725     0.0000
 16 O      8.5732     8.0000    -0.5732     2.2012     2.2012     0.0000
 17 H      0.7632     1.0000     0.2368     0.9738     0.9738    -0.0000
 18 H      0.7270     1.0000     0.2730     0.9733     0.9733    -0.0000
 19 O      8.4954     8.0000    -0.4954     1.9033     1.9033     0.0000
 20 H      0.8633     1.0000     0.1367     1.0585     1.0585    -0.0000
 21 H      0.6658     1.0000     0.3342     0.9267     0.9267     0.0000
 22 O      8.4821     8.0000    -0.4821     2.0712     2.0712    -0.0000
 23 H      0.7254     1.0000     0.2746     0.9625     0.9625     0.0000
 24 H      0.8347     1.0000     0.1653     1.0160     1.0160     0.0000
 25 O      8.5351     8.0000    -0.5351     1.9354     1.9354    -0.0000
 26 H      0.7243     1.0000     0.2757     0.9414     0.9414    -0.0000
 27 H      0.7329     1.0000     0.2671     0.9591     0.9591    -0.0000
 28 O      8.5953     8.0000    -0.5953     2.0523     2.0523     0.0000
 29 H      0.7674     1.0000     0.2326     0.9861     0.9861     0.0000
 30 H      0.6714     1.0000     0.3286     0.8932     0.8932     0.0000
 31 O      8.6186     8.0000    -0.6186     1.8290     1.8290    -0.0000
 32 H      0.6980     1.0000     0.3020     0.9258     0.9258     0.0000
 33 H      0.6818     1.0000     0.3182     0.9451     0.9451     0.0000
 34 O      8.5975     8.0000    -0.5975     1.9066     1.9066    -0.0000
 35 H      0.6938     1.0000     0.3062     0.9392     0.9392    -0.0000
 36 H      0.7001     1.0000     0.2999     0.9538     0.9538     0.0000
 37 O      8.5682     8.0000    -0.5682     1.9358     1.9358    -0.0000
 38 H      0.7528     1.0000     0.2472     0.9782     0.9782    -0.0000
 39 H      0.6711     1.0000     0.3289     0.9289     0.9289    -0.0000
 40 O      8.4558     8.0000    -0.4558     1.9281     1.9281    -0.0000
 41 H      0.8056     1.0000     0.1944     1.0025     1.0025    -0.0000
 42 H      0.7044     1.0000     0.2956     0.9446     0.9446    -0.0000
 43 O      8.5775     8.0000    -0.5775     1.8600     1.8600     0.0000
 44 H      0.7705     1.0000     0.2295     1.0005     1.0005     0.0000
 45 H      0.6915     1.0000     0.3085     0.9267     0.9267     0.0000
 46 O      8.5983     8.0000    -0.5983     1.8769     1.8769     0.0000
 47 H      0.6583     1.0000     0.3417     0.9087     0.9087     0.0000
 48 H      0.7515     1.0000     0.2485     0.9445     0.9445     0.0000
 49 O      8.5432     8.0000    -0.5432     1.8929     1.8929     0.0000
 50 H      0.7460     1.0000     0.2540     0.9787     0.9787     0.0000
 51 H      0.6913     1.0000     0.3087     0.9378     0.9378     0.0000
 52 O      8.6491     8.0000    -0.6491     1.8237     1.8237    -0.0000
 53 H      0.7153     1.0000     0.2847     0.9874     0.9874    -0.0000
 54 H      0.6809     1.0000     0.3191     0.9354     0.9354     0.0000
 55 O      8.5404     8.0000    -0.5404     1.8855     1.8855    -0.0000
 56 H      0.7048     1.0000     0.2952     0.9625     0.9625    -0.0000
 57 H      0.7689     1.0000     0.2311     1.0006     1.0006    -0.0000
 58 O      8.5634     8.0000    -0.5634     1.9937     1.9937     0.0000
 59 H      0.7038     1.0000     0.2962     0.9491     0.9491     0.0000
 60 H      0.6720     1.0000     0.3280     0.9124     0.9124    -0.0000
 61 O      8.5848     8.0000    -0.5848     1.8652     1.8652    -0.0000
 62 H      0.6993     1.0000     0.3007     0.9254     0.9254    -0.0000
 63 H      0.7108     1.0000     0.2892     0.9513     0.9513    -0.0000
 64 O      8.5339     8.0000    -0.5339     1.8298     1.8298     0.0000
 65 H      0.6870     1.0000     0.3130     0.9261     0.9261     0.0000
 66 H      0.7804     1.0000     0.2196     0.9996     0.9996     0.0000
 67 O      8.5491     8.0000    -0.5491     2.0648     2.0648    -0.0000
 68 H      0.7212     1.0000     0.2788     0.9569     0.9569     0.0000
 69 H      0.6577     1.0000     0.3423     0.9085     0.9085     0.0000
 70 O      8.5903     8.0000    -0.5903     1.8584     1.8584     0.0000
 71 H      0.6827     1.0000     0.3173     0.9235     0.9235    -0.0000
 72 H      0.6996     1.0000     0.3004     0.9435     0.9435     0.0000
 73 O      8.6036     8.0000    -0.6036     1.9035     1.9035    -0.0000
 74 H      0.6616     1.0000     0.3384     0.9679     0.9679    -0.0000
 75 H      0.7396     1.0000     0.2604     0.9883     0.9883    -0.0000
 76 O      8.4972     8.0000    -0.4972     1.8981     1.8981    -0.0000
 77 H      0.7222     1.0000     0.2778     0.9607     0.9607    -0.0000
 78 H      0.7741     1.0000     0.2259     0.9942     0.9942    -0.0000
 79 O      8.5953     8.0000    -0.5953     1.8832     1.8832    -0.0000
 80 H      0.6717     1.0000     0.3283     0.9156     0.9156    -0.0000
 81 H      0.7057     1.0000     0.2943     0.9459     0.9459     0.0000
 82 O      8.7181     8.0000    -0.7181     1.8351     1.8351    -0.0000
 83 H      0.6818     1.0000     0.3182     0.9543     0.9543    -0.0000
 84 H      0.6177     1.0000     0.3823     0.8726     0.8726    -0.0000
 85 O      8.6216     8.0000    -0.6216     1.9105     1.9105    -0.0000
 86 H      0.6846     1.0000     0.3154     0.9377     0.9377     0.0000
 87 H      0.6675     1.0000     0.3325     0.9398     0.9398    -0.0000
 88 O      8.4816     8.0000    -0.4816     1.9316     1.9316    -0.0000
 89 H      0.7127     1.0000     0.2873     0.9549     0.9549    -0.0000
 90 H      0.7774     1.0000     0.2226     1.0061     1.0061    -0.0000
 91 O      8.6472     8.0000    -0.6472     1.9206     1.9206    -0.0000
 92 H      0.6758     1.0000     0.3242     0.9243     0.9243    -0.0000
 93 H      0.6330     1.0000     0.3670     0.8874     0.8874     0.0000
 94 O      8.6322     8.0000    -0.6322     1.8397     1.8397     0.0000
 95 H      0.6969     1.0000     0.3031     0.9548     0.9548     0.0000
 96 H      0.6790     1.0000     0.3210     0.9730     0.9730    -0.0000
 97 O      8.4716     8.0000    -0.4716     2.0183     2.0183     0.0000
 98 H      0.7362     1.0000     0.2638     0.9730     0.9730     0.0000
 99 H      0.7757     1.0000     0.2243     1.0041     1.0041     0.0000
100 O      8.5681     8.0000    -0.5681     1.8755     1.8755    -0.0000
101 H      0.7291     1.0000     0.2709     0.9670     0.9670    -0.0000
102 H      0.6764     1.0000     0.3236     0.9440     0.9440    -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
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371 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
372 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
373 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
374 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
375 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
376 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
377 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9598 B(  0-C ,  2-H ) :   1.0043 B(  0-C ,  3-C ) :   0.5438 
B(  0-C ,  6-C ) :   0.1360 B(  0-C , 14-O ) :   0.9888 B(  3-C ,  4-H ) :   1.0355 
B(  3-C ,  5-H ) :   1.0565 B(  3-C ,  6-C ) :   0.7991 B(  3-C , 14-O ) :  -0.1880 
B(  6-C ,  7-H ) :   0.9400 B(  6-C ,  8-H ) :   1.0303 B(  6-C ,  9-C ) :   0.7873 
B(  6-C , 12-O ) :   0.2390 B(  9-C , 10-H ) :   0.9928 B(  9-C , 11-H ) :   0.9689 
B(  9-C , 12-O ) :   0.5886 B( 12-O , 13-H ) :   0.9302 B( 14-O , 15-H ) :   1.0388 
B( 14-O , 73-O ) :   0.1082 B( 14-O , 88-O ) :   0.1531 B( 16-O , 17-H ) :   0.9562 
B( 16-O , 18-H ) :   0.9312 B( 19-O , 20-H ) :   0.9985 B( 19-O , 21-H ) :   0.8883 
B( 22-O , 23-H ) :   0.9215 B( 22-O , 24-H ) :   1.0215 B( 25-O , 26-H ) :   0.9338 
B( 25-O , 27-H ) :   0.9314 B( 28-O , 29-H ) :   0.9578 B( 28-O , 30-H ) :   0.8837 
B( 31-O , 32-H ) :   0.9070 B( 31-O , 33-H ) :   0.8786 B( 34-O , 35-H ) :   0.9419 
B( 34-O , 36-H ) :   0.9464 B( 37-O , 38-H ) :   0.9536 B( 37-O , 39-H ) :   0.9168 
B( 40-O , 41-H ) :   0.9820 B( 40-O , 42-H ) :   0.8881 B( 43-O , 44-H ) :   0.9870 
B( 43-O , 45-H ) :   0.8686 B( 46-O , 47-H ) :   0.8806 B( 46-O , 48-H ) :   0.9355 
B( 49-O , 50-H ) :   0.9403 B( 49-O , 51-H ) :   0.9246 B( 52-O , 53-H ) :   0.9291 
B( 52-O , 54-H ) :   0.8728 B( 55-O , 56-H ) :   0.9065 B( 55-O , 57-H ) :   0.9871 
B( 58-O , 59-H ) :   0.9396 B( 58-O , 60-H ) :   0.9164 B( 61-O , 62-H ) :   0.9136 
B( 61-O , 63-H ) :   0.9185 B( 64-O , 65-H ) :   0.8672 B( 64-O , 66-H ) :   0.9614 
B( 67-O , 68-H ) :   0.9348 B( 67-O , 69-H ) :   0.8946 B( 70-O , 71-H ) :   0.8854 
B( 70-O , 72-H ) :   0.9280 B( 73-O , 74-H ) :   0.8908 B( 73-O , 75-H ) :   0.9639 
B( 76-O , 77-H ) :   0.9166 B( 76-O , 78-H ) :   0.9810 B( 79-O , 80-H ) :   0.9122 
B( 79-O , 81-H ) :   0.9417 B( 82-O , 83-H ) :   0.9447 B( 82-O , 84-H ) :   0.7785 
B( 85-O , 86-H ) :   0.9264 B( 85-O , 87-H ) :   0.8826 B( 88-O , 89-H ) :   0.9376 
B( 88-O , 90-H ) :   0.9735 B( 91-O , 92-H ) :   0.9146 B( 91-O , 93-H ) :   0.8833 
B( 94-O , 95-H ) :   0.9425 B( 94-O , 96-H ) :   0.8737 B( 97-O , 98-H ) :   0.9633 
B( 97-O , 99-H ) :   0.9880 B(100-O ,101-H ) :   0.9356 B(100-O ,102-H ) :   0.8817 


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

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

Total SCF time: 0 days 0 hours 10 min 24 sec 

Total time                  ....     624.358 sec
Sum of individual times     ....     606.150 sec  ( 97.1%)

Fock matrix formation       ....     536.438 sec  ( 85.9%)
  Split-RI-J                ....      45.573 sec  (  8.5% of F)
  Chain of spheres X        ....     451.171 sec  ( 84.1% of F)
  XC integration            ....      31.681 sec  (  5.9% of F)
    Basis function eval.    ....       5.629 sec  ( 17.8% of XC)
    Density eval.           ....      12.385 sec  ( 39.1% of XC)
    XC-Functional eval.     ....       0.280 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.573 sec  ( 23.9% of XC)
Diagonalization             ....      12.163 sec  (  1.9%)
Density matrix formation    ....       1.981 sec  (  0.3%)
Population analysis         ....       3.397 sec  (  0.5%)
Initial guess               ....       6.350 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.826 sec  (  1.9%)
SOSCF solution              ....      10.962 sec  (  1.8%)
Grid generation             ....      23.031 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1040.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2689.430609212793
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
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 ( 24.7 sec)
RI-J gradient            (SHARK) ... done ( 10.2 sec)
COSX-gradient                    ... done (116.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1521 FIXED CARTESIAN COORDINATES
   1   C   :   -0.002914791    0.012285265    0.006349435
   2   H   :    0.013586885   -0.020440323   -0.000378702
   3   H   :    0.013005027   -0.000709257   -0.021245236
   4   C   :   -0.019761469   -0.014437417   -0.008203820
   5   H   :   -0.001731986    0.010958447   -0.001729183
   6   H   :    0.006843757   -0.011414440    0.021691840
   7   C   :   -0.027437381   -0.021864092    0.008254223
   8   H   :    0.008264681   -0.003599829    0.003464615
   9   H   :    0.020106194    0.003556358   -0.007407296
  10   C   :    0.000281999    0.011553292   -0.002799177
  11   H   :   -0.010641810    0.008908748   -0.005333723
  12   H   :   -0.002038236   -0.005985610   -0.001416605
  13   O   :    0.037969210   -0.012988118   -0.011475256
  14   H   :   -0.030274939    0.008017225    0.005579607
  15   O   :   -0.038860306    0.019162494    0.018875841
  16   H   :    0.038593903    0.018886038   -0.001901271
  17   O   :    0.012335344   -0.016107629    0.004685078
  18   H   :    0.002882102   -0.016340497   -0.003259176
  19   H   :   -0.012417047    0.021521168    0.002557016
  20   O   :   -0.008868549    0.067319897    0.002683550
  21   H   :   -0.016527807   -0.043961115   -0.017114163
  22   H   :    0.024456728   -0.016591458    0.012959937
  23   O   :    0.050029227   -0.043326407   -0.028895014
  24   H   :   -0.008273402   -0.007492596   -0.000852410
  25   H   :   -0.040610853    0.050915067    0.028105216
  26   O   :    0.010419234   -0.030704998   -0.008390259
  27   H   :    0.004498044    0.010028634   -0.012063316
  28   H   :   -0.014486995    0.020676172    0.020280687
  29   O   :   -0.053707252   -0.018515691    0.019622920
  30   H   :    0.025942845    0.023618647    0.002907481
  31   H   :    0.023478398   -0.006717368   -0.019478886
  32   O   :   -0.046373616    0.001791788    0.012474516
  33   H   :    0.024237934    0.006448235   -0.024977799
  34   H   :    0.031744354   -0.001908080    0.006883936
  35   O   :   -0.008925869    0.001188102    0.002033953
  36   H   :    0.016256088    0.008729193   -0.018204177
  37   H   :   -0.010747184   -0.003195302    0.002356369
  38   O   :   -0.007063653    0.003112427   -0.033573346
  39   H   :    0.007425794   -0.004970015    0.012639728
  40   H   :   -0.002193808    0.004654489    0.008373245
  41   O   :   -0.013356969    0.000897670   -0.016689330
  42   H   :    0.014713157    0.003098351   -0.003824585
  43   H   :    0.005143182    0.000696041    0.023719001
  44   O   :   -0.001184282    0.016922023   -0.025902736
  45   H   :    0.012897512   -0.005656178    0.023895383
  46   H   :   -0.008454354   -0.022497100    0.002033369
  47   O   :    0.030654300   -0.041419220    0.032914202
  48   H   :   -0.017122435    0.003483887   -0.027095247
  49   H   :   -0.025025507    0.038112899    0.002682349
  50   O   :    0.005396528   -0.006527678   -0.016835016
  51   H   :    0.001433115    0.005291164    0.003304387
  52   H   :   -0.007244511   -0.005995839    0.005801768
  53   O   :    0.002070507   -0.000942060    0.018613864
  54   H   :   -0.011155661    0.027683392   -0.006563599
  55   H   :    0.003751655   -0.014202449   -0.003078111
  56   O   :   -0.016163808   -0.001246475   -0.012060509
  57   H   :    0.001672075    0.000061775    0.009337456
  58   H   :   -0.002812080   -0.000448442    0.000163359
  59   O   :   -0.010126643    0.013080115    0.003953956
  60   H   :   -0.002963100    0.000811094    0.004220630
  61   H   :   -0.001127877   -0.027642902   -0.006439733
  62   O   :   -0.021179565   -0.009638437   -0.030669424
  63   H   :    0.004591233   -0.009776895    0.008164736
  64   H   :    0.019804900    0.010575738    0.017672646
  65   O   :    0.021187265    0.013917877    0.002227158
  66   H   :   -0.000969332   -0.005940448   -0.016981964
  67   H   :   -0.024149470   -0.004921309    0.009654620
  68   O   :    0.035610352    0.036699300   -0.002451609
  69   H   :   -0.021771501   -0.002374147   -0.018388271
  70   H   :   -0.019891202   -0.008574943    0.014685726
  71   O   :   -0.010788871   -0.007707050    0.001420913
  72   H   :    0.031404561    0.012597124   -0.003873329
  73   H   :   -0.005985889    0.005335052   -0.008177411
  74   O   :    0.017455444   -0.014377176    0.030079042
  75   H   :   -0.001486611    0.003561645   -0.009036142
  76   H   :   -0.006279763    0.008747919   -0.008567966
  77   O   :   -0.045677667   -0.005699673   -0.030184230
  78   H   :    0.001934695   -0.005057016   -0.001852836
  79   H   :    0.045411409    0.003008541    0.029253083
  80   O   :   -0.018091101   -0.001910504   -0.001481602
  81   H   :    0.014706331   -0.014329107   -0.010152711
  82   H   :    0.001894928    0.007266177    0.003060599
  83   O   :    0.028791884   -0.002552472   -0.054152500
  84   H   :    0.009420158    0.000723070    0.034865264
  85   H   :   -0.034329220    0.017008124    0.022188592
  86   O   :   -0.014939771   -0.001223648    0.000873220
  87   H   :    0.002361605   -0.005043904   -0.013400071
  88   H   :    0.012515465    0.007999050   -0.007569775
  89   O   :    0.002043685    0.022643789   -0.014183752
  90   H   :    0.001331786   -0.004348842    0.000548751
  91   H   :    0.006288614   -0.008233387    0.011882253
  92   O   :    0.015623496   -0.007503332    0.030711942
  93   H   :   -0.017501277    0.004836967   -0.039657831
  94   H   :    0.018411770   -0.005148026   -0.002960300
  95   O   :    0.021251260   -0.000863912    0.026461420
  96   H   :   -0.007937696    0.007832967   -0.004643107
  97   H   :   -0.005773291   -0.008846152   -0.033849713
  98   O   :   -0.032302725   -0.027624678    0.029528923
  99   H   :    0.016963030    0.009570123    0.007131624
 100   H   :    0.018343870    0.020279532   -0.020685149
 101   O   :    0.008773400   -0.024314713    0.021810891
 102   H   :   -0.008604359    0.004782288   -0.011602338
 103   H   :   -0.010344650    0.018079665   -0.021292848
 104   Q   :   -0.239422315   -0.160766602   -0.056719073
 105   Q   :    0.203467967   -0.080254446    0.206200644
 106   Q   :    0.034966053    0.234009857   -0.151121663
 107   Q   :   -0.238496451    0.065982855    0.079173602
 108   Q   :    0.194081769    0.206846418   -0.080200608
 109   Q   :    0.052468482   -0.267463537    0.008276831
 110   Q   :    0.179658945   -0.057129249    0.200725292
 111   Q   :   -0.268748830    0.070875437    0.007442559
 112   Q   :    0.085697452   -0.009747762   -0.201387398
 113   Q   :    0.276028781   -0.019689577   -0.108104997
 114   Q   :   -0.225625609   -0.124053987   -0.130665084
 115   Q   :   -0.051108709    0.139068600    0.233798132
 116   Q   :   -0.021303982    0.259072535    0.145442878
 117   Q   :    0.230457992   -0.120714423   -0.055115535
 118   Q   :   -0.215685561   -0.122014826   -0.091697217
 119   Q   :    0.024903970    0.200801334   -0.152615620
 120   Q   :    0.023450901   -0.024479279    0.246079954
 121   Q   :   -0.040713075   -0.175194422   -0.088826863
 122   Q   :    0.117473055   -0.268143931    0.032116374
 123   Q   :   -0.187165389    0.086569614   -0.193613633
 124   Q   :    0.065107803    0.174562686    0.167658975
 125   Q   :   -0.237255705    0.071170093   -0.172872647
 126   Q   :    0.090217330    0.169204754    0.188975335
 127   Q   :    0.142515543   -0.243840801   -0.032047034
 128   Q   :   -0.021536947   -0.269788767    0.136144204
 129   Q   :    0.069442059    0.047744569   -0.238346888
 130   Q   :   -0.050623038    0.205449215    0.108057858
 131   Q   :   -0.041727811   -0.016263031    0.246927107
 132   Q   :   -0.107697019    0.146564749   -0.180319358
 133   Q   :    0.145718813   -0.139177181   -0.059802137
 134   Q   :   -0.313939784    0.057597698    0.010407619
 135   Q   :    0.171241005    0.048860473   -0.296063807
 136   Q   :    0.141117520   -0.103213572    0.279876558
 137   Q   :   -0.152558341   -0.006740492   -0.229431367
 138   Q   :    0.258723171    0.121973541    0.009577722
 139   Q   :   -0.103777951   -0.105574471    0.215614627
 140   Q   :    0.173910517   -0.256823980    0.097193196
 141   Q   :   -0.075333645   -0.002460167   -0.270294668
 142   Q   :   -0.097623061    0.243634183    0.171164423
 143   Q   :   -0.143069294   -0.218862795    0.114484293
 144   Q   :    0.230847934    0.128472904    0.119944219
 145   Q   :   -0.080103216    0.081316571   -0.228538002
 146   Q   :    0.047940431    0.118681339   -0.198810711
 147   Q   :   -0.163736808   -0.183493587    0.056711363
 148   Q   :    0.126187850    0.053493375    0.138179579
 149   Q   :    0.087665354    0.107658252    0.207935995
 150   Q   :    0.142442771   -0.017336906   -0.262084860
 151   Q   :   -0.232477594   -0.091856305    0.045510800
 152   Q   :   -0.270196185   -0.071375433   -0.034017397
 153   Q   :    0.206120088   -0.180445351    0.069808059
 154   Q   :    0.057825953    0.252343099   -0.026160600
 155   Q   :    0.118245744    0.124281829    0.224751038
 156   Q   :    0.126161190   -0.089146468   -0.229933798
 157   Q   :   -0.232561777   -0.041203220   -0.001233172
 158   Q   :   -0.164397234   -0.142878882    0.155687970
 159   Q   :    0.134989486    0.215952803    0.050969056
 160   Q   :    0.030337358   -0.078714288   -0.204531438
 161   Q   :   -0.105442872   -0.021542342   -0.256399696
 162   Q   :   -0.139827337   -0.096693202    0.220686808
 163   Q   :    0.256536137    0.112149054    0.045950322
 164   Q   :    0.160055411    0.058269303   -0.239448931
 165   Q   :   -0.145034792    0.195442834    0.129626674
 166   Q   :   -0.007995621   -0.251730370    0.105905745
 167   Q   :    0.009136183   -0.273426778   -0.037133248
 168   Q   :    0.027344037    0.178732529   -0.191373222
 169   Q   :   -0.042969719    0.098026715    0.234929216
 170   Q   :    0.140311233    0.237635173   -0.078231644
 171   Q   :   -0.045332306   -0.229814774   -0.169716403
 172   Q   :   -0.089860010   -0.008724962    0.247880475
 173   Q   :    0.063262999   -0.243231248   -0.120426557
 174   Q   :    0.090996368    0.076047388    0.263383246
 175   Q   :   -0.156213524    0.168119060   -0.144614492
 176   Q   :    0.199002106   -0.188021680   -0.097228366
 177   Q   :   -0.230736903   -0.067058089    0.154768729
 178   Q   :    0.037710928    0.258572648   -0.066805136
 179   Q   :    0.256689306   -0.066428196    0.146653395
 180   Q   :   -0.256591999   -0.009491921    0.118760621
 181   Q   :   -0.003464403    0.079980508   -0.276672420
 182   Q   :   -0.151496696    0.139928430    0.210646595
 183   Q   :    0.071612080   -0.258080248    0.052822464
 184   Q   :    0.074076858    0.118025975   -0.268871368
 185   Q   :   -0.212520680    0.072974411   -0.079996833
 186   Q   :    0.071850036   -0.265172073   -0.016578930
 187   Q   :    0.139352609    0.191284970    0.092948832
 188   Q   :    0.076159844   -0.260781821   -0.142532195
 189   Q   :   -0.070216944   -0.014515199    0.291018436
 190   Q   :    0.003394642    0.281999691   -0.133333974
 191   Q   :    0.191287164    0.134492013   -0.147043336
 192   Q   :    0.041563548   -0.128253853    0.243316958
 193   Q   :   -0.244464308   -0.014970746   -0.103513599
 194   Q   :    0.060953721   -0.265121187   -0.090266620
 195   Q   :    0.187630780    0.216988391   -0.001713434
 196   Q   :   -0.256805944    0.047179047    0.087126981
 197   Q   :   -0.206306020    0.073749056    0.164068485
 198   Q   :    0.129677334    0.138363541   -0.214394488
 199   Q   :    0.082338440   -0.217946778    0.052143043
 200   Q   :   -0.003074115    0.276122624   -0.077365975
 201   Q   :   -0.232319720   -0.188402991   -0.031825237
 202   Q   :    0.243939277   -0.078085529    0.101963050
 203   Q   :    0.103548142    0.142158803    0.222493566
 204   Q   :   -0.086930170   -0.272251556   -0.007853256
 205   Q   :   -0.004644851    0.133588347   -0.212729143
 206   Q   :   -0.059904731   -0.242497947   -0.149722293
 207   Q   :   -0.103778520    0.254322448   -0.076746546
 208   Q   :    0.156843416   -0.003592327    0.217035161
 209   Q   :    0.035697767    0.210788146    0.169049387
 210   Q   :   -0.174250828   -0.176845129    0.000100016
 211   Q   :    0.135668236   -0.025372238   -0.170049533
 212   Q   :   -0.061294983   -0.305675879   -0.056588312
 213   Q   :    0.185178811    0.137793326   -0.195876010
 214   Q   :   -0.127805678    0.167078116    0.257643619
 215   Q   :    0.186024000   -0.163414671   -0.027525557
 216   Q   :   -0.247671624    0.019395927   -0.149686342
 217   Q   :    0.056417518    0.154418404    0.170243625
 218   Q   :    0.237847945    0.049847713   -0.099191526
 219   Q   :   -0.237240540    0.188708426   -0.027340354
 220   Q   :   -0.009731593   -0.229675107    0.122768189
 221   Q   :    0.171878482    0.082174618    0.192215772
 222   Q   :    0.021006669    0.049434294   -0.305827928
 223   Q   :   -0.202388614   -0.127451896    0.117510112
 224   Q   :   -0.112554348   -0.011450463   -0.211866518
 225   Q   :   -0.064888311    0.144638921    0.205932454
 226   Q   :    0.194283715   -0.125242198    0.004418054
 227   Q   :    0.109259589   -0.231110774    0.000191917
 228   Q   :   -0.022539467    0.157947985   -0.205028454
 229   Q   :   -0.088798580    0.076529217    0.203831584
 230   Q   :    0.163165216    0.222984545   -0.065480433
 231   Q   :    0.064004678   -0.261389889   -0.084907629
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 511   Q   :    0.012016627   -0.124859067    0.221936954
 512   Q   :    0.223803525    0.186810120   -0.004733722
 513   Q   :    0.024967755   -0.228445604   -0.178846644
 514   Q   :   -0.239658832    0.033953209    0.182663168
 515   Q   :   -0.155400885   -0.238387878    0.065327202
 516   Q   :    0.290251860    0.006440841    0.055793679
 517   Q   :   -0.132443540    0.234536418   -0.119348472
 518   Q   :    0.250655421   -0.136530487    0.025520286
 519   Q   :   -0.108763628    0.068743254   -0.237437776
 520   Q   :   -0.148495907    0.060805548    0.216206716
 521   Q   :   -0.277341527   -0.093639356   -0.070379426
 522   Q   :    0.076872425    0.299619342    0.087342487
 523   Q   :    0.207285609   -0.201899145   -0.025709087
 524   Q   :    0.113102009    0.233671855    0.089273898
 525   Q   :   -0.023169801   -0.233224305    0.144964786
 526   Q   :   -0.089174243   -0.000618248   -0.232202574
 527   Q   :   -0.294607290   -0.043586896    0.069386385
 528   Q   :    0.095851998    0.183317612   -0.202942480
 529   Q   :    0.185226769   -0.134884300    0.145487285
 530   Q   :    0.262131336    0.070496910    0.007879828
 531   Q   :   -0.109709060   -0.247970319   -0.102218540
 532   Q   :   -0.157312613    0.180832802    0.094502894
 533   Q   :   -0.178101369   -0.153946959    0.052490874
 534   Q   :    0.233636361    0.055779442    0.087605291
 535   Q   :   -0.048748643    0.091567561   -0.140015703
 536   Q   :    0.214404886    0.051692497   -0.150707867
 537   Q   :   -0.246481550    0.022666108   -0.083268256
 538   Q   :    0.040380562   -0.075025187    0.238640722
 539   Q   :    0.240425842   -0.143386486   -0.111754128
 540   Q   :   -0.243901707   -0.079046358   -0.056394537
 541   Q   :    0.004731909    0.226835553    0.167809155
 542   Q   :   -0.038409950    0.249922196   -0.088985966
 543   Q   :    0.055027789   -0.222943678   -0.175219359
 544   Q   :   -0.022042677   -0.021225056    0.255170027
 545   Q   :    0.290215901   -0.082055805    0.074202373
 546   Q   :   -0.123607670   -0.167438921   -0.123234012
 547   Q   :   -0.147213868    0.241405150    0.058261788
 548   Q   :   -0.116906674   -0.253178076   -0.051731413
 549   Q   :    0.097649767    0.181571921   -0.209042917
 550   Q   :    0.028183626    0.069429637    0.254103282
 551   Q   :    0.221396810    0.130881575    0.081672066
 552   Q   :   -0.065803991   -0.268987562   -0.034206095
 553   Q   :   -0.162453896    0.145585161   -0.053658812
 554   Q   :    0.043463727    0.273606782    0.130349036
 555   Q   :   -0.087856368   -0.045790995   -0.253354479
 556   Q   :    0.044748047   -0.216172948    0.118784436
 557   Q   :   -0.253196917    0.010428810    0.109805379
 558   Q   :    0.195474039   -0.215933580    0.037934224
 559   Q   :    0.058660792    0.205862225   -0.147845233
 560   Q   :    0.220576375   -0.108626510    0.116847534
 561   Q   :   -0.155956009    0.163913827    0.140831205
 562   Q   :   -0.062230286   -0.073582371   -0.259202686
 563   Q   :   -0.219762292   -0.048883136    0.172375337
 564   Q   :    0.026614946   -0.060212032   -0.227969028
 565   Q   :    0.187998641    0.094737432    0.060771520
 566   Q   :   -0.220087866   -0.010150413    0.114449218
 567   Q   :    0.108725174    0.127874179   -0.184272148
 568   Q   :    0.108678643   -0.112778506    0.064298579
 569   Q   :   -0.288873959    0.014240708    0.011573801
 570   Q   :    0.165984203   -0.048931398   -0.210294888
 571   Q   :    0.113294507    0.024089227    0.194144744
 572   Q   :   -0.066515851    0.034048264   -0.247156231
 573   Q   :    0.092634866   -0.289097065    0.103749482
 574   Q   :   -0.030480740    0.251432796    0.157698427
 575   Q   :    0.016834333   -0.045901536    0.277434502
 576   Q   :    0.038037835    0.289256235   -0.113524725
 577   Q   :   -0.057366429   -0.241848324   -0.166822854
 578   Q   :    0.069756694   -0.038736782    0.262015533
 579   Q   :    0.031789951    0.254310279   -0.151133055
 580   Q   :   -0.093391954   -0.210409613   -0.123330238
 581   Q   :    0.240110489   -0.031434267    0.028539092
 582   Q   :   -0.119317973    0.210884261   -0.024840965
 583   Q   :   -0.116878672   -0.179348567   -0.005528976
 584   Q   :    0.146517792    0.209632621   -0.072388166
 585   Q   :   -0.225742067    0.036451900    0.151178620
 586   Q   :    0.070855843   -0.256736393   -0.072200824
 587   Q   :    0.229219786    0.121579494    0.013958935
 588   Q   :   -0.050963950   -0.291044131   -0.004919767
 589   Q   :   -0.178815397    0.161379487   -0.004191020
 590   Q   :   -0.025119618    0.131309263    0.229316096
 591   Q   :    0.198316977    0.031622418   -0.233493896
 592   Q   :   -0.167730398   -0.164475180   -0.000606062
 593   Q   :    0.087783601   -0.201384544    0.181791736
 594   Q   :    0.078883956   -0.028972760   -0.309343966
 595   Q   :   -0.161657382    0.242168569    0.134857990
 596   Q   :   -0.003914825    0.306624415   -0.051093009
 597   Q   :   -0.268289655   -0.144514958   -0.020760192
 598   Q   :    0.281063335   -0.167230934    0.063359278
 599   Q   :    0.288409488    0.020884261    0.003711017
 600   Q   :   -0.156405344    0.027596350   -0.229413793
 601   Q   :   -0.135343154   -0.042425723    0.216108856
 602   Q   :   -0.180524451    0.199008924    0.079683949
 603   Q   :   -0.041299917   -0.297758928    0.009409166
 604   Q   :    0.224192904    0.089123808   -0.097116151
 605   Q   :   -0.176706150   -0.204515653   -0.090485599
 606   Q   :   -0.047413118    0.248838115    0.015314713
 607   Q   :    0.221103620   -0.046169535    0.078720556
 608   Q   :   -0.248136730   -0.003052065    0.198509493
 609   Q   :   -0.018884927    0.133893541   -0.253828810
 610   Q   :    0.256427495   -0.132416331    0.065446739

Difference to translation invariance:
           :    0.0003543926   -0.0005305860    0.0003400744

Difference to rotation invariance:
           :    0.0248974874   -0.0059601299   -0.0145037905

Norm of the cartesian gradient     ...    6.1862032200
RMS gradient                       ...    0.1446101038
MAX gradient                       ...    0.3261494339

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

Total SCF gradient time            ...      189.215 sec

One electron gradient       ....      24.668 sec  ( 13.0%)
RI-J Coulomb gradient       ....      10.194 sec  (  5.4%)
COSX gradient               ....     116.731 sec  ( 61.7%)
XC gradient                 ....      15.477 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 756.5 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final100.orca.gbw
Electron density                                ... final100.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.161571, 22.047540 20.330267)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.06068      -0.63413       1.72944
Nuclear contribution   :      8.99418      -8.38736      -3.88215
                        -----------------------------------------
Total Dipole Moment    :      7.93350      -9.02149      -2.15271
                        -----------------------------------------
Magnitude (a.u.)       :     12.20499
Magnitude (Debye)      :     31.02262



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002021     0.001541     0.001345 
Rotational constants in MHz :    60.597307    46.199440    40.314559 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     8.965600     7.907676    -2.459371 
x,y,z [Debye]:    22.788743    20.099716    -6.251225 

 

Timings for individual modules:

Sum of individual times         ...      836.222 sec (=  13.937 min)
GTO integral calculation        ...       13.216 sec (=   0.220 min)   1.6 %
SCF iterations                  ...      629.075 sec (=  10.485 min)  75.2 %
SCF Gradient evaluation         ...      193.930 sec (=   3.232 min)  23.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 4 seconds 291 msec
