
                                 *****************
                                 * 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 = final045.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.81  11.18  11.71  #1
| 28>   H  12.48  11.82  12.49  #2
| 29>   H  13.48  11.78  11.03  #3
| 30>   C  11.63  10.47  11.01  #4
| 31>   H  12.02  9.62  10.35  #5
| 32>   H  11.08  9.96  11.86  #6
| 33>   C  10.68  11.51  10.39  #7
| 34>   H  11.28  12.15  9.65  #8
| 35>   H  10.3  12.23  11.16  #9
| 36>   C  9.59  10.76  9.68  #10
| 37>   H  8.97  10.28  10.43  #11
| 38>   H  10.14  10.02  9.05  #12
| 39>   O  8.96  11.61  8.71  #13
| 40>   H  8.13  11.92  9.07  #14
| 41>   O  13.72  10.21  12.29  #15
| 42>   H  13.38  9.92  13.15  #16
| 43>   O  16.42  9.8  13.53  #17
| 44>   H  15.55  10.11  13.22  #18
| 45>   H  17.13  10.25  13.06  #19
| 46>   O  12.66  11.71  7.87  #20
| 47>   H  13.37  11.76  7.2  #21
| 48>   H  11.79  12.05  7.61  #22
| 49>   O  15.18  8.53  10.51  #23
| 50>   H  14.42  8.32  9.92  #24
| 51>   H  14.79  9.16  11.19  #25
| 52>   O  7.96  13.19  11.14  #26
| 53>   H  8.45  13.64  10.42  #27
| 54>   H  7.15  12.73  10.93  #28
| 55>   O  9.22  7.43  11.84  #29
| 56>   H  9.94  6.97  12.31  #30
| 57>   H  9.19  8.33  12.14  #31
| 58>   O  6.19  12.11  9.3  #32
| 59>   H  5.73  12.96  9.3  #33
| 60>   H  6.4  11.93  8.37  #34
| 61>   O  6.33  10.89  12.93  #35
| 62>   H  6.01  10.48  13.73  #36
| 63>   H  6.48  11.82  13.16  #37
| 64>   O  11.77  9.25  14.44  #38
| 65>   H  12.21  9.27  15.29  #39
| 66>   H  11.85  8.32  14.25  #40
| 67>   O  16.22  6.28  12.1  #41
| 68>   H  15.83  6.94  11.58  #42
| 69>   H  15.85  5.5  11.6  #43
| 70>   O  16.92  7.48  15.24  #44
| 71>   H  16.8  8.43  14.98  #45
| 72>   H  17.5  7.48  16  #46
| 73>   O  11.54  9.17  7.46  #47
| 74>   H  10.76  9.55  7.07  #48
| 75>   H  12.21  9.83  7.35  #49
| 76>   O  11.9  6.19  13.12  #50
| 77>   H  11.87  5.95  12.17  #51
| 78>   H  11.46  5.5  13.65  #52
| 79>   O  12.46  14.12  13.84  #53
| 80>   H  13.42  13.79  13.79  #54
| 81>   H  11.92  13.32  14.02  #55
| 82>   O  10.37  14.54  9.41  #56
| 83>   H  9.94  15.32  9.11  #57
| 84>   H  10.74  14.81  10.29  #58
| 85>   O  14.3  13.03  5.74  #59
| 86>   H  13.49  13.51  5.52  #60
| 87>   H  14.36  12.38  5  #61
| 88>   O  10.17  12.69  6.51  #62
| 89>   H  10.09  11.83  5.99  #63
| 90>   H  9.81  12.6  7.38  #64
| 91>   O  14.42  13.82  8.77  #65
| 92>   H  13.73  13.2  8.58  #66
| 93>   H  15.26  13.33  8.54  #67
| 94>   O  18.74  10.21  11.93  #68
| 95>   H  19.43  10.09  12.59  #69
| 96>   H  18.44  9.37  11.59  #70
| 97>   O  10.51  11.84  14.38  #71
| 98>   H  10.06  12.31  15.09  #72
| 99>   H  10.93  11.1  14.73  #73
|100>   O  11.59  5.39  10.55  #74
|101>   H  10.65  5.46  10.37  #75
|102>   H  11.91  6.12  9.94  #76
|103>   O  12.95  7.21  9.07  #77
|104>   H  13.58  6.7  8.51  #78
|105>   H  12.44  7.79  8.5  #79
|106>   O  8.85  9.85  12.86  #80
|107>   H  7.95  10.05  12.61  #81
|108>   H  9.23  10.67  13.21  #82
|109>   O  17.85  8.41  10.16  #83
|110>   H  18.24  7.49  10.01  #84
|111>   H  16.93  8.18  10.12  #85
|112>   O  6.52  7.42  12.15  #86
|113>   H  7.37  7.29  12.55  #87
|114>   H  6.04  8  12.66  #88
|115>   O  7.93  15.4  13.12  #89
|116>   H  8.04  14.78  12.39  #90
|117>   H  8.81  15.59  13.49  #91
|118>   O  8.25  7.94  9.17  #92
|119>   H  8.46  7.85  10.16  #93
|120>   H  7.29  8.08  9.17  #94
|121>   Q  0.6645  20.42$  15.21$  7.07$
|122>   Q  0.6645  20.16$  16.18$  8.35$
|123>   Q  -1.3290  20.3$  15.96$  7.53$
|124>   Q  0.6645  11.51$  15.91$  15.17$
|125>   Q  0.6645  10.61$  17.09$  15.21$
|126>   Q  -1.3290  10.78$  16.29$  15.06$
|127>   Q  0.6645  13.31$  15.58$  8.08$
|128>   Q  0.6645  11.81$  15.48$  8.23$
|129>   Q  -1.3290  12.54$  15.75$  7.88$
|130>   Q  0.6645  5.59$  2.9$  10.38$
|131>   Q  0.6645  7.02$  3.31$  10.01$
|132>   Q  -1.3290  6.2$  3.07$  9.87$
|133>   Q  0.6645  9.27$  2.63$  15.25$
|134>   Q  0.6645  8.18$  1.93$  14.4$
|135>   Q  -1.3290  8.65$  2.07$  15.1$
|136>   Q  0.6645  0.28$  9.74$  5.73$
|137>   Q  0.6645  0.78$  9.17$  4.28$
|138>   Q  -1.3290  0.36$  9.17$  5.06$
|139>   Q  0.6645  15.75$  0.82$  11.15$
|140>   Q  0.6645  15.55$  2.26$  11.58$
|141>   Q  -1.3290  15.93$  1.64$  11.18$
|142>   Q  0.6645  22.13$  10.87$  13.83$
|143>   Q  0.6645  21.01$  11.86$  13.39$
|144>   Q  -1.3290  21.44$  11.12$  13.39$
|145>   Q  0.6645  13.65$  16.78$  17.56$
|146>   Q  0.6645  12.28$  17.31$  17.27$
|147>   Q  -1.3290  12.94$  16.86$  17.11$
|148>   Q  0.6645  16.92$  15.68$  10.84$
|149>   Q  0.6645  17.87$  14.68$  11.37$
|150>   Q  -1.3290  17.63$  15.31$  10.88$
|151>   Q  0.6645  2.18$  13.14$  11.09$
|152>   Q  0.6645  2$  14.74$  11.54$
|153>   Q  -1.3290  2.11$  14.02$  11.01$
|154>   Q  0.6645  17.39$  8.18$  18.16$
|155>   Q  0.6645  18.83$  7.57$  18.63$
|156>   Q  -1.3290  18.2$  7.81$  18.06$
|157>   Q  0.6645  8.2$  17.75$  5.33$
|158>   Q  0.6645  7.56$  16.3$  5.62$
|159>   Q  -1.3290  7.6$  17.19$  5.57$
|160>   Q  0.6645  5.42$  8.58$  2.24$
|161>   Q  0.6645  6.1$  7.55$  3.17$
|162>   Q  -1.3290  6.05$  8.3$  2.79$
|163>   Q  0.6645  16.82$  14.93$  6.47$
|164>   Q  0.6645  15.89$  14.03$  5.74$
|165>   Q  -1.3290  16.5$  14.6$  5.76$
|166>   Q  0.6645  19.97$  13.03$  5.78$
|167>   Q  0.6645  18.51$  13.71$  5.82$
|168>   Q  -1.3290  19.36$  13.64$  5.96$
|169>   Q  0.6645  21.76$  5.75$  15.18$
|170>   Q  0.6645  20.5$  6.78$  15.07$
|171>   Q  -1.3290  20.98$  6.1$  15.34$
|172>   Q  0.6645  19.14$  13.79$  18.39$
|173>   Q  0.6645  18.97$  12.89$  17.04$
|174>   Q  -1.3290  19.39$  13.32$  17.71$
|175>   Q  0.6645  7.13$  9.18$  5.54$
|176>   Q  0.6645  6.8$  9.61$  4.12$
|177>   Q  -1.3290  6.99$  9.74$  4.94$
|178>   Q  0.6645  10.8$  6.75$  4.55$
|179>   Q  0.6645  11.55$  6.76$  5.95$
|180>   Q  -1.3290  10.88$  6.73$  5.42$
|181>   Q  0.6645  10.75$  3.64$  3.81$
|182>   Q  0.6645  9.96$  2.94$  2.63$
|183>   Q  -1.3290  10.53$  3.45$  3$
|184>   Q  0.6645  15.71$  14.17$  19.6$
|185>   Q  0.6645  14.57$  13.66$  18.91$
|186>   Q  -1.3290  15.37$  13.75$  19$
|187>   Q  0.6645  17.05$  2.82$  16.14$
|188>   Q  0.6645  16.42$  2.27$  17.4$
|189>   Q  -1.3290  16.88$  2.81$  16.96$
|190>   Q  0.6645  18.23$  6.93$  12.91$
|191>   Q  0.6645  18.29$  5.87$  12$
|192>   Q  -1.3290  18.64$  6.38$  12.49$
|193>   Q  0.6645  0.36$  14.1$  14.8$
|194>   Q  0.6645  1.72$  13.45$  14.95$
|195>   Q  -1.3290  1.15$  14.05$  15.08$
|196>   Q  0.6645  5.39$  18.4$  15.37$
|197>   Q  0.6645  3.99$  18.16$  15.81$
|198>   Q  -1.3290  4.74$  17.92$  15.56$
|199>   Q  0.6645  4.84$  1.27$  12.38$
|200>   Q  0.6645  4.83$  2.7$  12.34$
|201>   Q  -1.3290  4.66$  1.97$  11.99$
|202>   Q  0.6645  1.25$  9.65$  1.91$
|203>   Q  0.6645  2.4$  9.91$  3.11$
|204>   Q  -1.3290  1.74$  9.53$  2.67$
|205>   Q  0.6645  8.36$  1.91$  6.87$
|206>   Q  0.6645  7.67$  3.21$  6.23$
|207>   Q  -1.3290  8.1$  2.43$  6.23$
|208>   Q  0.6645  10.23$  14.49$  0.77$
|209>   Q  0.6645  9.29$  15.7$  0.84$
|210>   Q  -1.3290  9.76$  15.1$  0.42$
|211>   Q  0.6645  17.53$  11.87$  15.82$
|212>   Q  0.6645  18.87$  11.06$  15.73$
|213>   Q  -1.3290  18.35$  11.73$  15.57$
|214>   Q  0.6645  1.64$  16.77$  5.25$
|215>   Q  0.6645  2.79$  16.18$  4.31$
|216>   Q  -1.3290  2.28$  16.8$  4.67$
|217>   Q  0.6645  6.31$  5.29$  1.31$
|218>   Q  0.6645  7.15$  6.63$  1.47$
|219>   Q  -1.3290  6.95$  5.87$  1.13$
|220>   Q  0.6645  4.8$  14.96$  9.38$
|221>   Q  0.6645  3.46$  14.21$  9.78$
|222>   Q  -1.3290  4.27$  14.29$  9.48$
|223>   Q  0.6645  11.64$  8.45$  2.31$
|224>   Q  0.6645  10.18$  8.71$  2.67$
|225>   Q  -1.3290  10.98$  8.51$  2.82$
|226>   Q  0.6645  17.71$  17.54$  6.19$
|227>   Q  0.6645  18.65$  16.98$  7.1$
|228>   Q  -1.3290  17.98$  17.38$  6.95$
|229>   Q  0.6645  9.04$  16.84$  2.97$
|230>   Q  0.6645  8.33$  15.52$  2.6$
|231>   Q  -1.3290  8.59$  16.31$  2.5$
|232>   Q  0.6645  1.29$  12.49$  5.29$
|233>   Q  0.6645  2.21$  12.68$  6.36$
|234>   Q  -1.3290  1.87$  12.22$  5.77$
|235>   Q  0.6645  12.9$  1.98$  15.55$
|236>   Q  0.6645  12.57$  1.6$  14.12$
|237>   Q  -1.3290  12.73$  1.43$  14.94$
|238>   Q  0.6645  15.42$  13.3$  14.35$
|239>   Q  0.6645  15.6$  13.22$  12.87$
|240>   Q  -1.3290  15.22$  13.48$  13.57$
|241>   Q  0.6645  6.82$  5.6$  15.76$
|242>   Q  0.6645  5.31$  6.03$  15.76$
|243>   Q  -1.3290  5.99$  5.5$  15.66$
|244>   Q  0.6645  4.1$  17.27$  9.41$
|245>   Q  0.6645  5.54$  17.56$  9.14$
|246>   Q  -1.3290  4.92$  17.24$  9.58$
|247>   Q  0.6645  12.72$  4.09$  9.7$
|248>   Q  0.6645  13$  2.71$  8.99$
|249>   Q  -1.3290  13.18$  3.44$  9.33$
|250>   Q  0.6645  16.85$  10.2$  5.73$
|251>   Q  0.6645  16.35$  8.79$  6.37$
|252>   Q  -1.3290  16.39$  9.65$  6.27$
|253>   Q  0.6645  13.37$  20.32$  10.34$
|254>   Q  0.6645  12.65$  19.19$  11.13$
|255>   Q  -1.3290  12.76$  19.77$  10.48$
|256>   Q  0.6645  4.91$  4.25$  14.25$
|257>   Q  0.6645  3.53$  3.59$  14.17$
|258>   Q  -1.3290  4.31$  3.79$  13.91$
|259>   Q  0.6645  9.99$  5.18$  15.37$
|260>   Q  0.6645  11.27$  4.46$  15.54$
|261>   Q  -1.3290  10.62$  4.7$  15.1$
|262>   Q  0.6645  10.22$  9.71$  18.18$
|263>   Q  0.6645  9.4$  9.35$  16.92$
|264>   Q  -1.3290  10.1$  9.38$  17.38$
|265>   Q  0.6645  9.61$  18.95$  4.36$
|266>   Q  0.6645  10.72$  17.93$  4.19$
|267>   Q  -1.3290  9.97$  18.22$  4.47$
|268>   Q  0.6645  19.57$  11.5$  9.19$
|269>   Q  0.6645  19.66$  11.37$  10.61$
|270>   Q  -1.3290  19.63$  11.8$  9.92$
|271>   Q  0.6645  0.82$  7.69$  8.46$
|272>   Q  0.6645  0.35$  6.36$  8.9$
|273>   Q  -1.3290  0.3$  7.17$  8.79$
|274>   Q  0.6645  14.36$  4.74$  8.48$
|275>   Q  0.6645  14.64$  5.44$  6.98$
|276>   Q  -1.3290  14.73$  5.23$  7.85$
|277>   Q  0.6645  14.77$  17.72$  19.08$
|278>   Q  0.6645  15.62$  16.7$  18.71$
|279>   Q  -1.3290  14.91$  16.95$  18.98$
|280>   Q  0.6645  11.98$  15.11$  5.59$
|281>   Q  0.6645  11.15$  13.77$  5.72$
|282>   Q  -1.3290  11.68$  14.34$  5.36$
|283>   Q  0.6645  16.27$  17.51$  3.82$
|284>   Q  0.6645  16.67$  16.36$  4.81$
|285>   Q  -1.3290  16.78$  17.09$  4.35$
|286>   Q  0.6645  3.56$  10.36$  9$
|287>   Q  0.6645  4.7$  11.23$  9.9$
|288>   Q  -1.3290  4.05$  10.65$  9.7$
|289>   Q  0.6645  8.56$  5.45$  9.15$
|290>   Q  0.6645  9.16$  4.03$  9.55$
|291>   Q  -1.3290  8.89$  4.84$  9.66$
|292>   Q  0.6645  2.42$  6.65$  6.55$
|293>   Q  0.6645  1.11$  7.49$  6.12$
|294>   Q  -1.3290  1.72$  6.9$  6.08$
|295>   Q  0.6645  11.18$  20.32$  6.51$
|296>   Q  0.6645  11.27$  21.02$  5.22$
|297>   Q  -1.3290  11.24$  21$  6.06$
|298>   Q  0.6645  11.85$  17.8$  7.69$
|299>   Q  0.6645  11.89$  19.02$  8.68$
|300>   Q  -1.3290  11.54$  18.5$  8.08$
|301>   Q  0.6645  1.67$  9.51$  15.17$
|302>   Q  0.6645  2.44$  10.92$  14.79$
|303>   Q  -1.3290  1.78$  10.39$  15.11$
|304>   Q  0.6645  7.16$  13.76$  5.87$
|305>   Q  0.6645  8.75$  13.84$  5.87$
|306>   Q  -1.3290  7.93$  14.1$  5.77$
|307>   Q  0.6645  14.83$  21.07$  12.24$
|308>   Q  0.6645  15.43$  20.43$  10.99$
|309>   Q  -1.3290  15.02$  21.02$  11.41$
|310>   Q  0.6645  10.29$  7.31$  22$
|311>   Q  0.6645  9.84$  8.76$  22.49$
|312>   Q  -1.3290  10.02$  8.13$  21.91$
|313>   Q  0.6645  14.81$  1.93$  8.62$
|314>   Q  0.6645  16.2$  1.37$  8.11$
|315>   Q  -1.3290  15.33$  1.49$  8.11$
|316>   Q  0.6645  18.5$  10.27$  4.12$
|317>   Q  0.6645  17.88$  11.57$  3.79$
|318>   Q  -1.3290  17.9$  10.84$  4.2$
|319>   Q  0.6645  5.84$  11.68$  5.85$
|320>   Q  0.6645  4.92$  12.78$  6.49$
|321>   Q  -1.3290  5.65$  12.4$  6.28$
|322>   Q  0.6645  4.13$  6.9$  8.05$
|323>   Q  0.6645  3.88$  5.31$  8.18$
|324>   Q  -1.3290  3.67$  6.15$  8.15$
|325>   Q  0.6645  -0.38$  13.53$  8.4$
|326>   Q  0.6645  1.1$  13.74$  7.99$
|327>   Q  -1.3290  0.34$  13.35$  7.98$
|328>   Q  0.6645  8.59$  7.06$  16$
|329>   Q  0.6645  8.38$  6.19$  17.12$
|330>   Q  -1.3290  8.53$  6.32$  16.34$
|331>   Q  0.6645  1.96$  17.23$  10.29$
|332>   Q  0.6645  2.11$  18.29$  9.1$
|333>   Q  -1.3290  2.2$  17.55$  9.51$
|334>   Q  0.6645  15.51$  11.94$  19.19$
|335>   Q  0.6645  15.36$  11.02$  20.4$
|336>   Q  -1.3290  15.44$  11.21$  19.59$
|337>   Q  0.6645  21.55$  6.88$  10.83$
|338>   Q  0.6645  20.67$  6.81$  12.14$
|339>   Q  -1.3290  21.39$  6.77$  11.68$
|340>   Q  0.6645  13.57$  9.92$  16.88$
|341>   Q  0.6645  13.36$  11.19$  17.72$
|342>   Q  -1.3290  13.5$  10.76$  17.02$
|343>   Q  0.6645  21.21$  14.23$  13.01$
|344>   Q  0.6645  19.84$  13.84$  13.68$
|345>   Q  -1.3290  20.7$  13.85$  13.55$
|346>   Q  0.6645  7.68$  5.54$  19.37$
|347>   Q  0.6645  8.63$  6.76$  19.57$
|348>   Q  -1.3290  8.39$  6.03$  19.28$
|349>   Q  0.6645  15.6$  12.78$  16.92$
|350>   Q  0.6645  15.25$  11.37$  16.43$
|351>   Q  -1.3290  15.65$  12.12$  16.41$
|352>   Q  0.6645  0.94$  7.63$  13.7$
|353>   Q  0.6645  2.21$  8.12$  13.21$
|354>   Q  -1.3290  1.73$  7.83$  13.79$
|355>   Q  0.6645  17.9$  14.45$  9.09$
|356>   Q  0.6645  17.22$  13.27$  8.21$
|357>   Q  -1.3290  17.44$  14.07$  8.44$
|358>   Q  0.6645  17.77$  2.75$  14.13$
|359>   Q  0.6645  16.25$  2.72$  13.92$
|360>   Q  -1.3290  16.99$  2.48$  14.27$
|361>   Q  0.6645  15.75$  15.96$  8.79$
|362>   Q  0.6645  16.37$  17.28$  8.21$
|363>   Q  -1.3290  15.79$  16.77$  8.65$
|364>   Q  0.6645  5.34$  12.02$  3.16$
|365>   Q  0.6645  6.5$  12.86$  2.71$
|366>   Q  -1.3290  5.76$  12.5$  2.62$
|367>   Q  0.6645  12.87$  15.39$  11.09$
|368>   Q  0.6645  12.12$  14.89$  12.34$
|369>   Q  -1.3290  12.18$  15.21$  11.54$
|370>   Q  0.6645  11.73$  13.13$  2.21$
|371>   Q  0.6645  11.41$  14.24$  3.2$
|372>   Q  -1.3290  11.35$  13.83$  2.47$
|373>   Q  0.6645  14.66$  4.15$  13.06$
|374>   Q  0.6645  13.98$  2.93$  12.57$
|375>   Q  -1.3290  14.63$  3.36$  12.85$
|376>   Q  0.6645  15.28$  6.53$  13.69$
|377>   Q  0.6645  13.77$  6.3$  13.98$
|378>   Q  -1.3290  14.61$  6.15$  14.04$
|379>   Q  0.6645  6.1$  17.44$  4.24$
|380>   Q  0.6645  5.11$  16.53$  3.47$
|381>   Q  -1.3290  5.5$  17.25$  3.64$
|382>   Q  0.6645  14.97$  5.12$  15.71$
|383>   Q  0.6645  15.6$  4.4$  16.93$
|384>   Q  -1.3290  15.05$  4.85$  16.5$
|385>   Q  0.6645  13.04$  7.04$  20.83$
|386>   Q  0.6645  12.53$  5.6$  20.89$
|387>   Q  -1.3290  13$  6.29$  21.14$
|388>   Q  0.6645  11.17$  7.75$  17.5$
|389>   Q  0.6645  11.36$  6.4$  18.3$
|390>   Q  -1.3290  11.59$  7.05$  17.76$
|391>   Q  0.6645  12.57$  1.5$  11.49$
|392>   Q  0.6645  11.45$  2.39$  11.98$
|393>   Q  -1.3290  12.23$  2.09$  12.01$
|394>   Q  0.6645  13.96$  9.12$  1.48$
|395>   Q  0.6645  13.44$  7.68$  1.36$
|396>   Q  -1.3290  13.38$  8.51$  1.37$
|397>   Q  0.6645  0.29$  16.05$  7.63$
|398>   Q  0.6645  1.45$  16.82$  7.87$
|399>   Q  -1.3290  1.04$  16.27$  7.45$
|400>   Q  0.6645  14.41$  17.77$  7.55$
|401>   Q  0.6645  14.42$  19.2$  7$
|402>   Q  -1.3290  14.34$  18.37$  6.95$
|403>   Q  0.6645  14.9$  6.05$  21.01$
|404>   Q  0.6645  15.74$  7.07$  20.12$
|405>   Q  -1.3290  15.59$  6.49$  20.72$
|406>   Q  0.6645  5.09$  17.59$  6.09$
|407>   Q  0.6645  3.71$  17.65$  5.73$
|408>   Q  -1.3290  4.34$  17.87$  6.23$
|409>   Q  0.6645  16.23$  11.21$  9.14$
|410>   Q  0.6645  16.13$  11.01$  7.6$
|411>   Q  -1.3290  16.25$  11.48$  8.34$
|412>   Q  0.6645  15.35$  9.27$  18.99$
|413>   Q  0.6645  15.21$  8.07$  17.81$
|414>   Q  -1.3290  15.47$  8.46$  18.59$
|415>   Q  0.6645  7.04$  15.41$  18.61$
|416>   Q  0.6645  6.68$  16.43$  17.5$
|417>   Q  -1.3290  6.51$  15.84$  18.12$
|418>   Q  0.6645  9.15$  14.65$  15.47$
|419>   Q  0.6645  7.93$  13.7$  15.22$
|420>   Q  -1.3290  8.68$  13.92$  15.54$
|421>   Q  0.6645  1.82$  5.62$  13.17$
|422>   Q  0.6645  0.4$  5.54$  12.57$
|423>   Q  -1.3290  1.04$  5.28$  13.08$
|424>   Q  0.6645  7.12$  2.86$  12.63$
|425>   Q  0.6645  7.38$  1.38$  12.18$
|426>   Q  -1.3290  7.36$  2.05$  12.7$
|427>   Q  0.6645  7.67$  18.09$  8.7$
|428>   Q  0.6645  7.1$  18.19$  7.26$
|429>   Q  -1.3290  7.06$  18.25$  8.11$
|430>   Q  0.6645  14.67$  15.08$  1.51$
|431>   Q  0.6645  14.49$  15.39$  3.07$
|432>   Q  -1.3290  14.53$  14.89$  2.36$
|433>   Q  0.6645  8.49$  9.23$  14.71$
|434>   Q  0.6645  7.2$  9.16$  15.5$
|435>   Q  -1.3290  8.01$  9.02$  15.33$
|436>   Q  0.6645  8.74$  10.49$  1.4$
|437>   Q  0.6645  7.69$  9.42$  1.98$
|438>   Q  -1.3290  8.46$  9.77$  1.82$
|439>   Q  0.6645  15.66$  17.65$  13.58$
|440>   Q  0.6645  16.49$  17.61$  12.29$
|441>   Q  -1.3290  16.37$  17.49$  13.11$
|442>   Q  0.6645  9.47$  1.64$  10.82$
|443>   Q  0.6645  9.25$  3.04$  11.43$
|444>   Q  -1.3290  9.67$  2.46$  10.99$
|445>   Q  0.6645  20.22$  3.34$  13.8$
|446>   Q  0.6645  19.17$  4.26$  13.38$
|447>   Q  -1.3290  19.45$  3.53$  13.62$
|448>   Q  0.6645  4.54$  14.1$  3.05$
|449>   Q  0.6645  3.11$  14.51$  2.8$
|450>   Q  -1.3290  3.87$  14.59$  3.18$
|451>   Q  0.6645  4.08$  11.66$  13.88$
|452>   Q  0.6645  3.06$  12.3$  13.09$
|453>   Q  -1.3290  3.51$  12.22$  13.75$
|454>   Q  0.6645  5.99$  10.96$  18.32$
|455>   Q  0.6645  7.27$  11.94$  18.54$
|456>   Q  -1.3290  6.73$  11.24$  18.67$
|457>   Q  0.6645  19.19$  16.42$  10.44$
|458>   Q  0.6645  20.73$  16.11$  10.48$
|459>   Q  -1.3290  20.03$  16.59$  10.44$
|460>   Q  0.6645  5.25$  18.77$  10.82$
|461>   Q  0.6645  5.42$  20.08$  11.42$
|462>   Q  -1.3290  5.49$  19.27$  11.42$
|463>   Q  0.6645  14.51$  6.26$  2.32$
|464>   Q  0.6645  13.48$  5.14$  1.97$
|465>   Q  -1.3290  13.82$  5.76$  2.43$
|466>   Q  0.6645  17.09$  6.86$  5.16$
|467>   Q  0.6645  16.95$  6.18$  6.63$
|468>   Q  -1.3290  16.82$  6.76$  5.99$
|469>   Q  0.6645  12.77$  11.42$  22.03$
|470>   Q  0.6645  12.5$  10.38$  21.05$
|471>   Q  -1.3290  12.48$  11.18$  21.33$
|472>   Q  0.6645  2.71$  9.21$  6.73$
|473>   Q  0.6645  1.67$  9.84$  7.62$
|474>   Q  -1.3290  2.38$  9.4$  7.47$
|475>   Q  0.6645  7.16$  17.97$  11.36$
|476>   Q  0.6645  8.04$  16.89$  11.85$
|477>   Q  -1.3290  7.89$  17.6$  11.43$
|478>   Q  0.6645  20.64$  13.63$  10.57$
|479>   Q  0.6645  22.05$  14.05$  10.44$
|480>   Q  -1.3290  21.25$  14.19$  10.45$
|481>   Q  0.6645  20.98$  9.11$  13.55$
|482>   Q  0.6645  20.07$  8.81$  14.71$
|483>   Q  -1.3290  20.53$  8.6$  14.04$
|484>   Q  0.6645  18.31$  10.02$  7.5$
|485>   Q  0.6645  18.63$  9.32$  8.8$
|486>   Q  -1.3290  18.81$  9.79$  8.08$
|487>   Q  0.6645  17.91$  3.99$  10.21$
|488>   Q  0.6645  17.29$  3.36$  11.41$
|489>   Q  -1.3290  17.61$  3.97$  10.99$
|490>   Q  0.6645  13.79$  13.02$  2.46$
|491>   Q  0.6645  13.76$  11.55$  2.86$
|492>   Q  -1.3290  13.55$  12.19$  2.39$
|493>   Q  0.6645  3.14$  5.09$  11.03$
|494>   Q  0.6645  3.62$  6.1$  10.05$
|495>   Q  -1.3290  3.48$  5.81$  10.82$
|496>   Q  0.6645  13.6$  7.43$  16.9$
|497>   Q  0.6645  14.46$  7.49$  15.71$
|498>   Q  -1.3290  14.13$  7.82$  16.42$
|499>   Q  0.6645  14.73$  6.57$  5.3$
|500>   Q  0.6645  13.63$  5.87$  4.62$
|501>   Q  -1.3290  13.97$  6.24$  5.28$
|502>   Q  0.6645  12.72$  12.77$  20.27$
|503>   Q  0.6645  11.99$  13.82$  19.44$
|504>   Q  -1.3290  12.65$  13.33$  19.64$
|505>   Q  0.6645  8.83$  18.98$  12.83$
|506>   Q  0.6645  9.8$  19.38$  13.99$
|507>   Q  -1.3290  9.22$  19.51$  13.4$
|508>   Q  0.6645  10.43$  5$  19.42$
|509>   Q  0.6645  11.47$  4.48$  18.52$
|510>   Q  -1.3290  11.21$  4.89$  19.17$
|511>   Q  0.6645  11.06$  19.69$  15.48$
|512>   Q  0.6645  11.94$  18.73$  14.68$
|513>   Q  -1.3290  11.3$  18.93$  15.17$
|514>   Q  0.6645  8.99$  10.42$  4.72$
|515>   Q  0.6645  10.41$  9.73$  4.53$
|516>   Q  -1.3290  9.86$  10.34$  4.8$
|517>   Q  0.6645  2.16$  17.18$  12.87$
|518>   Q  0.6645  0.82$  16.79$  12.64$
|519>   Q  -1.3290  1.59$  16.81$  12.38$
|520>   Q  0.6645  17.49$  19.73$  15.49$
|521>   Q  0.6645  17.55$  18.33$  14.65$
|522>   Q  -1.3290  17.63$  18.86$  15.33$
|523>   Q  0.6645  18.91$  5.77$  8.37$
|524>   Q  0.6645  20.06$  6.9$  8.67$
|525>   Q  -1.3290  19.44$  6.3$  8.83$
|526>   Q  0.6645  11.6$  8.7$  20.7$
|527>   Q  0.6645  12.11$  8.38$  19.15$
|528>   Q  -1.3290  12.16$  8.69$  19.99$
|529>   Q  0.6645  14.02$  19.14$  14.78$
|530>   Q  0.6645  13.57$  17.75$  15.34$
|531>   Q  -1.3290  13.91$  18.3$  14.78$
|532>   Q  0.6645  8.83$  13.99$  18.85$
|533>   Q  0.6645  8.44$  13.55$  17.38$
|534>   Q  -1.3290  8.45$  13.55$  18.24$
|535>   Q  0.6645  7.67$  5.75$  6.4$
|536>   Q  0.6645  6.5$  4.81$  6.75$
|537>   Q  -1.3290  7.24$  5.04$  6.38$
|538>   Q  0.6645  16.01$  18.15$  9.98$
|539>   Q  0.6645  16.99$  19.24$  10.21$
|540>   Q  -1.3290  16.37$  18.73$  10.42$
|541>   Q  0.6645  8.04$  4.85$  11.41$
|542>   Q  0.6645  6.71$  5.35$  12.02$
|543>   Q  -1.3290  7.33$  4.78$  11.9$
|544>   Q  0.6645  12.61$  0.18$  8.76$
|545>   Q  0.6645  11.27$  0.86$  9.24$
|546>   Q  -1.3290  12.12$  0.68$  9.26$
|547>   Q  0.6645  4.98$  10.45$  15.91$
|548>   Q  0.6645  4.57$  9.07$  15.51$
|549>   Q  -1.3290  4.98$  9.79$  15.42$
|550>   Q  0.6645  16.84$  15.57$  15.99$
|551>   Q  0.6645  16.48$  15.86$  14.54$
|552>   Q  -1.3290  16.87$  15.43$  15.18$
|553>   Q  0.6645  19.96$  5.19$  17.25$
|554>   Q  0.6645  18.71$  5.94$  17.75$
|555>   Q  -1.3290  19.42$  5.43$  17.85$
|556>   Q  0.6645  1.14$  11.11$  11.78$
|557>   Q  0.6645  2.59$  10.95$  11.34$
|558>   Q  -1.3290  1.95$  11.3$  11.73$
|559>   Q  0.6645  20.81$  10.04$  7.71$
|560>   Q  0.6645  21.98$  11.24$  7.83$
|561>   Q  -1.3290  21.61$  10.44$  7.78$
|562>   Q  0.6645  3.51$  7.73$  11.74$
|563>   Q  0.6645  3.8$  9.19$  11.16$
|564>   Q  -1.3290  3.58$  8.59$  11.74$
|565>   Q  0.6645  8.01$  9.75$  19.7$
|566>   Q  0.6645  8.84$  8.66$  20.51$
|567>   Q  -1.3290  8.36$  8.96$  19.84$
|568>   Q  0.6645  11.99$  17.05$  12.25$
|569>   Q  0.6645  13.23$  17.75$  12.94$
|570>   Q  -1.3290  12.56$  17.69$  12.43$
|571>   Q  0.6645  5.76$  12.24$  22.24$
|572>   Q  0.6645  5.98$  12.05$  20.74$
|573>   Q  -1.3290  6.14$  12.38$  21.5$
|574>   Q  0.6645  18.16$  12.82$  13.72$
|575>   Q  0.6645  17.69$  14.21$  13.76$
|576>   Q  -1.3290  18.07$  13.58$  13.39$
|577>   Q  0.6645  12.31$  2.65$  17.45$
|578>   Q  0.6645  13.38$  3.83$  16.95$
|579>   Q  -1.3290  12.6$  3.38$  17.03$
|580>   Q  0.6645  16.61$  4.62$  8.04$
|581>   Q  0.6645  17.75$  3.8$  7.35$
|582>   Q  -1.3290  17.42$  4.48$  7.75$
|583>   Q  0.6645  4.18$  16.15$  15.26$
|584>   Q  0.6645  2.8$  15.26$  15.23$
|585>   Q  -1.3290  3.66$  15.45$  15.17$
|586>   Q  0.6645  9.03$  17.19$  9.93$
|587>   Q  0.6645  9.9$  17.7$  8.79$
|588>   Q  -1.3290  9.31$  17.2$  9.14$
|589>   Q  0.6645  20.56$  16.74$  14.23$
|590>   Q  0.6645  20.39$  16.95$  12.77$
|591>   Q  -1.3290  20.81$  16.95$  13.48$
|592>   Q  0.6645  11.27$  15.58$  18.22$
|593>   Q  0.6645  10.73$  16.18$  19.49$
|594>   Q  -1.3290  10.85$  15.56$  18.92$
|595>   Q  0.6645  14.93$  14.53$  10.49$
|596>   Q  0.6645  14.68$  14.86$  12.03$
|597>   Q  -1.3290  14.9$  15.02$  11.2$
|598>   Q  0.6645  20.51$  9.76$  16.87$
|599>   Q  0.6645  19.16$  9.1$  17.09$
|600>   Q  -1.3290  19.74$  9.53$  16.62$
|601>   Q  0.6645  12.92$  2.51$  5.86$
|602>   Q  0.6645  14.34$  2.19$  6.47$
|603>   Q  -1.3290  13.76$  2.33$  5.86$
|604>   Q  0.6645  8.1$  14.03$  3.83$
|605>   Q  0.6645  8.78$  13.64$  2.49$
|606>   Q  -1.3290  8.15$  13.87$  3.01$
|607>   Q  0.6645  5.27$  3.28$  8.01$
|608>   Q  0.6645  4.27$  3.01$  6.92$
|609>   Q  -1.3290  4.76$  3.49$  7.41$
|610>   Q  0.6645  5.99$  20.07$  7.82$
|611>   Q  0.6645  4.82$  19.7$  6.94$
|612>   Q  -1.3290  5.29$  20.24$  7.4$
|613>   Q  0.6645  17.62$  17.27$  17.02$
|614>   Q  0.6645  17.95$  16.18$  18.09$
|615>   Q  -1.3290  17.43$  16.6$  17.54$
|616>   Q  0.6645  4$  11$  18.09$
|617>   Q  0.6645  4.46$  12.41$  17.6$
|618>   Q  -1.3290  4.37$  11.56$  17.59$
|619>   Q  0.6645  10.04$  12.05$  18.68$
|620>   Q  0.6645  11.21$  11.53$  19.44$
|621>   Q  -1.3290  10.43$  11.51$  19.17$
|622>   Q  0.6645  9.01$  7.26$  6.05$
|623>   Q  0.6645  8.16$  7.75$  7.33$
|624>   Q  -1.3290  8.27$  7.48$  6.49$
|625>   Q  0.6645  20.04$  15.56$  16.39$
|626>   Q  0.6645  18.75$  15.76$  15.76$
|627>   Q  -1.3290  19.5$  16.01$  15.95$
|628>   Q  0.6645  8.36$  12.08$  21.43$
|629>   Q  0.6645  9.61$  11.42$  20.95$
|630>   Q  -1.3290  9.11$  11.73$  21.54$
|631>   Q  0.6645  14.68$  9.75$  4.97$
|632>   Q  0.6645  13.52$  9.44$  4.15$
|633>   Q  -1.3290  14.16$  9.93$  4.35$
|634>   Q  0.6645  10.96$  20.56$  10.73$
|635>   Q  0.6645  9.76$  20.57$  11.63$
|636>   Q  -1.3290  10.14$  20.63$  10.9$
|637>   Q  0.6645  5.3$  13.91$  14.55$
|638>   Q  0.6645  6.61$  14.43$  13.93$
|639>   Q  -1.3290  6.1$  13.84$  14.25$
|640>   Q  0.6645  6.33$  5.5$  4.81$
|641>   Q  0.6645  4.92$  5.55$  3.99$
|642>   Q  -1.3290  5.65$  5.87$  4.39$
|643>   Q  0.6645  10.79$  4.43$  5.93$
|644>   Q  0.6645  10.16$  3.11$  5.78$
|645>   Q  -1.3290  10.81$  3.62$  5.74$
|646>   Q  0.6645  13.18$  17.43$  4.01$
|647>   Q  0.6645  14.21$  17.25$  5.12$
|648>   Q  -1.3290  13.89$  17.17$  4.34$
|649>   Q  0.6645  3.87$  7.18$  16.72$
|650>   Q  0.6645  3.41$  7.22$  15.24$
|651>   Q  -1.3290  3.98$  7.28$  15.87$
|652>   Q  0.6645  5.57$  7.67$  10.4$
|653>   Q  0.6645  5.6$  8.99$  9.64$
|654>   Q  -1.3290  5.59$  8.16$  9.69$
|655>   Q  0.6645  4.26$  9.9$  4.67$
|656>   Q  0.6645  3.31$  11.22$  4.73$
|657>   Q  -1.3290  3.8$  10.59$  4.37$
|658>   Q  0.6645  3.56$  14.26$  7.73$
|659>   Q  0.6645  2.35$  14.95$  6.97$
|660>   Q  -1.3290  3$  14.38$  7.09$
|661>   Q  0.6645  4.77$  7.51$  5.49$
|662>   Q  0.6645  3.44$  8.13$  5.18$
|663>   Q  -1.3290  4.21$  8.15$  5.51$
|664>   Q  0.6645  17.42$  10.01$  21.46$
|665>   Q  0.6645  17.2$  10.34$  19.95$
|666>   Q  -1.3290  17.65$  10.06$  20.64$
|667> *
|668> 
|669>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.810000   11.180000   11.710000
  H     12.480000   11.820000   12.490000
  H     13.480000   11.780000   11.030000
  C     11.630000   10.470000   11.010000
  H     12.020000    9.620000   10.350000
  H     11.080000    9.960000   11.860000
  C     10.680000   11.510000   10.390000
  H     11.280000   12.150000    9.650000
  H     10.300000   12.230000   11.160000
  C      9.590000   10.760000    9.680000
  H      8.970000   10.280000   10.430000
  H     10.140000   10.020000    9.050000
  O      8.960000   11.610000    8.710000
  H      8.130000   11.920000    9.070000
  O     13.720000   10.210000   12.290000
  H     13.380000    9.920000   13.150000
  O     16.420000    9.800000   13.530000
  H     15.550000   10.110000   13.220000
  H     17.130000   10.250000   13.060000
  O     12.660000   11.710000    7.870000
  H     13.370000   11.760000    7.200000
  H     11.790000   12.050000    7.610000
  O     15.180000    8.530000   10.510000
  H     14.420000    8.320000    9.920000
  H     14.790000    9.160000   11.190000
  O      7.960000   13.190000   11.140000
  H      8.450000   13.640000   10.420000
  H      7.150000   12.730000   10.930000
  O      9.220000    7.430000   11.840000
  H      9.940000    6.970000   12.310000
  H      9.190000    8.330000   12.140000
  O      6.190000   12.110000    9.300000
  H      5.730000   12.960000    9.300000
  H      6.400000   11.930000    8.370000
  O      6.330000   10.890000   12.930000
  H      6.010000   10.480000   13.730000
  H      6.480000   11.820000   13.160000
  O     11.770000    9.250000   14.440000
  H     12.210000    9.270000   15.290000
  H     11.850000    8.320000   14.250000
  O     16.220000    6.280000   12.100000
  H     15.830000    6.940000   11.580000
  H     15.850000    5.500000   11.600000
  O     16.920000    7.480000   15.240000
  H     16.800000    8.430000   14.980000
  H     17.500000    7.480000   16.000000
  O     11.540000    9.170000    7.460000
  H     10.760000    9.550000    7.070000
  H     12.210000    9.830000    7.350000
  O     11.900000    6.190000   13.120000
  H     11.870000    5.950000   12.170000
  H     11.460000    5.500000   13.650000
  O     12.460000   14.120000   13.840000
  H     13.420000   13.790000   13.790000
  H     11.920000   13.320000   14.020000
  O     10.370000   14.540000    9.410000
  H      9.940000   15.320000    9.110000
  H     10.740000   14.810000   10.290000
  O     14.300000   13.030000    5.740000
  H     13.490000   13.510000    5.520000
  H     14.360000   12.380000    5.000000
  O     10.170000   12.690000    6.510000
  H     10.090000   11.830000    5.990000
  H      9.810000   12.600000    7.380000
  O     14.420000   13.820000    8.770000
  H     13.730000   13.200000    8.580000
  H     15.260000   13.330000    8.540000
  O     18.740000   10.210000   11.930000
  H     19.430000   10.090000   12.590000
  H     18.440000    9.370000   11.590000
  O     10.510000   11.840000   14.380000
  H     10.060000   12.310000   15.090000
  H     10.930000   11.100000   14.730000
  O     11.590000    5.390000   10.550000
  H     10.650000    5.460000   10.370000
  H     11.910000    6.120000    9.940000
  O     12.950000    7.210000    9.070000
  H     13.580000    6.700000    8.510000
  H     12.440000    7.790000    8.500000
  O      8.850000    9.850000   12.860000
  H      7.950000   10.050000   12.610000
  H      9.230000   10.670000   13.210000
  O     17.850000    8.410000   10.160000
  H     18.240000    7.490000   10.010000
  H     16.930000    8.180000   10.120000
  O      6.520000    7.420000   12.150000
  H      7.370000    7.290000   12.550000
  H      6.040000    8.000000   12.660000
  O      7.930000   15.400000   13.120000
  H      8.040000   14.780000   12.390000
  H      8.810000   15.590000   13.490000
  O      8.250000    7.940000    9.170000
  H      8.460000    7.850000   10.160000
  H      7.290000    8.080000    9.170000
  Q     20.420000   15.210000    7.070000
  Q     20.160000   16.180000    8.350000
  Q     20.300000   15.960000    7.530000
  Q     11.510000   15.910000   15.170000
  Q     10.610000   17.090000   15.210000
  Q     10.780000   16.290000   15.060000
  Q     13.310000   15.580000    8.080000
  Q     11.810000   15.480000    8.230000
  Q     12.540000   15.750000    7.880000
  Q      5.590000    2.900000   10.380000
  Q      7.020000    3.310000   10.010000
  Q      6.200000    3.070000    9.870000
  Q      9.270000    2.630000   15.250000
  Q      8.180000    1.930000   14.400000
  Q      8.650000    2.070000   15.100000
  Q      0.280000    9.740000    5.730000
  Q      0.780000    9.170000    4.280000
  Q      0.360000    9.170000    5.060000
  Q     15.750000    0.820000   11.150000
  Q     15.550000    2.260000   11.580000
  Q     15.930000    1.640000   11.180000
  Q     22.130000   10.870000   13.830000
  Q     21.010000   11.860000   13.390000
  Q     21.440000   11.120000   13.390000
  Q     13.650000   16.780000   17.560000
  Q     12.280000   17.310000   17.270000
  Q     12.940000   16.860000   17.110000
  Q     16.920000   15.680000   10.840000
  Q     17.870000   14.680000   11.370000
  Q     17.630000   15.310000   10.880000
  Q      2.180000   13.140000   11.090000
  Q      2.000000   14.740000   11.540000
  Q      2.110000   14.020000   11.010000
  Q     17.390000    8.180000   18.160000
  Q     18.830000    7.570000   18.630000
  Q     18.200000    7.810000   18.060000
  Q      8.200000   17.750000    5.330000
  Q      7.560000   16.300000    5.620000
  Q      7.600000   17.190000    5.570000
  Q      5.420000    8.580000    2.240000
  Q      6.100000    7.550000    3.170000
  Q      6.050000    8.300000    2.790000
  Q     16.820000   14.930000    6.470000
  Q     15.890000   14.030000    5.740000
  Q     16.500000   14.600000    5.760000
  Q     19.970000   13.030000    5.780000
  Q     18.510000   13.710000    5.820000
  Q     19.360000   13.640000    5.960000
  Q     21.760000    5.750000   15.180000
  Q     20.500000    6.780000   15.070000
  Q     20.980000    6.100000   15.340000
  Q     19.140000   13.790000   18.390000
  Q     18.970000   12.890000   17.040000
  Q     19.390000   13.320000   17.710000
  Q      7.130000    9.180000    5.540000
  Q      6.800000    9.610000    4.120000
  Q      6.990000    9.740000    4.940000
  Q     10.800000    6.750000    4.550000
  Q     11.550000    6.760000    5.950000
  Q     10.880000    6.730000    5.420000
  Q     10.750000    3.640000    3.810000
  Q      9.960000    2.940000    2.630000
  Q     10.530000    3.450000    3.000000
  Q     15.710000   14.170000   19.600000
  Q     14.570000   13.660000   18.910000
  Q     15.370000   13.750000   19.000000
  Q     17.050000    2.820000   16.140000
  Q     16.420000    2.270000   17.400000
  Q     16.880000    2.810000   16.960000
  Q     18.230000    6.930000   12.910000
  Q     18.290000    5.870000   12.000000
  Q     18.640000    6.380000   12.490000
  Q      0.360000   14.100000   14.800000
  Q      1.720000   13.450000   14.950000
  Q      1.150000   14.050000   15.080000
  Q      5.390000   18.400000   15.370000
  Q      3.990000   18.160000   15.810000
  Q      4.740000   17.920000   15.560000
  Q      4.840000    1.270000   12.380000
  Q      4.830000    2.700000   12.340000
  Q      4.660000    1.970000   11.990000
  Q      1.250000    9.650000    1.910000
  Q      2.400000    9.910000    3.110000
  Q      1.740000    9.530000    2.670000
  Q      8.360000    1.910000    6.870000
  Q      7.670000    3.210000    6.230000
  Q      8.100000    2.430000    6.230000
  Q     10.230000   14.490000    0.770000
  Q      9.290000   15.700000    0.840000
  Q      9.760000   15.100000    0.420000
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  Q     18.870000   11.060000   15.730000
  Q     18.350000   11.730000   15.570000
  Q      1.640000   16.770000    5.250000
  Q      2.790000   16.180000    4.310000
  Q      2.280000   16.800000    4.670000
  Q      6.310000    5.290000    1.310000
  Q      7.150000    6.630000    1.470000
  Q      6.950000    5.870000    1.130000
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  Q      3.460000   14.210000    9.780000
  Q      4.270000   14.290000    9.480000
  Q     11.640000    8.450000    2.310000
  Q     10.180000    8.710000    2.670000
  Q     10.980000    8.510000    2.820000
  Q     17.710000   17.540000    6.190000
  Q     18.650000   16.980000    7.100000
  Q     17.980000   17.380000    6.950000
  Q      9.040000   16.840000    2.970000
  Q      8.330000   15.520000    2.600000
  Q      8.590000   16.310000    2.500000
  Q      1.290000   12.490000    5.290000
  Q      2.210000   12.680000    6.360000
  Q      1.870000   12.220000    5.770000
  Q     12.900000    1.980000   15.550000
  Q     12.570000    1.600000   14.120000
  Q     12.730000    1.430000   14.940000
  Q     15.420000   13.300000   14.350000
  Q     15.600000   13.220000   12.870000
  Q     15.220000   13.480000   13.570000
  Q      6.820000    5.600000   15.760000
  Q      5.310000    6.030000   15.760000
  Q      5.990000    5.500000   15.660000
  Q      4.100000   17.270000    9.410000
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  Q     13.370000   20.320000   10.340000
  Q     12.650000   19.190000   11.130000
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  Q      4.910000    4.250000   14.250000
  Q      3.530000    3.590000   14.170000
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  Q     11.270000    4.460000   15.540000
  Q     10.620000    4.700000   15.100000
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  Q      9.400000    9.350000   16.920000
  Q     10.100000    9.380000   17.380000
  Q      9.610000   18.950000    4.360000
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  Q      9.970000   18.220000    4.470000
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  Q     15.620000   16.700000   18.710000
  Q     14.910000   16.950000   18.980000
  Q     11.980000   15.110000    5.590000
  Q     11.150000   13.770000    5.720000
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  Q      1.720000    6.900000    6.080000
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  Q     11.240000   21.000000    6.060000
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  Q     11.890000   19.020000    8.680000
  Q     11.540000   18.500000    8.080000
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  Q      2.440000   10.920000   14.790000
  Q      1.780000   10.390000   15.110000
  Q      7.160000   13.760000    5.870000
  Q      8.750000   13.840000    5.870000
  Q      7.930000   14.100000    5.770000
  Q     14.830000   21.070000   12.240000
  Q     15.430000   20.430000   10.990000
  Q     15.020000   21.020000   11.410000
  Q     10.290000    7.310000   22.000000
  Q      9.840000    8.760000   22.490000
  Q     10.020000    8.130000   21.910000
  Q     14.810000    1.930000    8.620000
  Q     16.200000    1.370000    8.110000
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  Q     18.500000   10.270000    4.120000
  Q     17.880000   11.570000    3.790000
  Q     17.900000   10.840000    4.200000
  Q      5.840000   11.680000    5.850000
  Q      4.920000   12.780000    6.490000
  Q      5.650000   12.400000    6.280000
  Q      4.130000    6.900000    8.050000
  Q      3.880000    5.310000    8.180000
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  Q     -0.380000   13.530000    8.400000
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  Q      8.590000    7.060000   16.000000
  Q      8.380000    6.190000   17.120000
  Q      8.530000    6.320000   16.340000
  Q      1.960000   17.230000   10.290000
  Q      2.110000   18.290000    9.100000
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  Q     15.510000   11.940000   19.190000
  Q     15.360000   11.020000   20.400000
  Q     15.440000   11.210000   19.590000
  Q     21.550000    6.880000   10.830000
  Q     20.670000    6.810000   12.140000
  Q     21.390000    6.770000   11.680000
  Q     13.570000    9.920000   16.880000
  Q     13.360000   11.190000   17.720000
  Q     13.500000   10.760000   17.020000
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  Q     19.840000   13.840000   13.680000
  Q     20.700000   13.850000   13.550000
  Q      7.680000    5.540000   19.370000
  Q      8.630000    6.760000   19.570000
  Q      8.390000    6.030000   19.280000
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  Q     15.250000   11.370000   16.430000
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  Q      0.940000    7.630000   13.700000
  Q      2.210000    8.120000   13.210000
  Q      1.730000    7.830000   13.790000
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  Q     15.750000   15.960000    8.790000
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  Q     15.790000   16.770000    8.650000
  Q      5.340000   12.020000    3.160000
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  Q     12.870000   15.390000   11.090000
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  Q      6.100000   17.440000    4.240000
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  Q     14.420000   19.200000    7.000000
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  Q     14.900000    6.050000   21.010000
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  Q      5.090000   17.590000    6.090000
  Q      3.710000   17.650000    5.730000
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  Q     15.210000    8.070000   17.810000
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  Q      7.040000   15.410000   18.610000
  Q      6.680000   16.430000   17.500000
  Q      6.510000   15.840000   18.120000
  Q      9.150000   14.650000   15.470000
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  Q      8.680000   13.920000   15.540000
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  Q      7.360000    2.050000   12.700000
  Q      7.670000   18.090000    8.700000
  Q      7.100000   18.190000    7.260000
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  Q      8.740000   10.490000    1.400000
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  Q      9.470000    1.640000   10.820000
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  Q      4.540000   14.100000    3.050000
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  Q      6.730000   11.240000   18.670000
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  Q      9.760000   20.570000   11.630000
  Q     10.140000   20.630000   10.900000
  Q      5.300000   13.910000   14.550000
  Q      6.610000   14.430000   13.930000
  Q      6.100000   13.840000   14.250000
  Q      6.330000    5.500000    4.810000
  Q      4.920000    5.550000    3.990000
  Q      5.650000    5.870000    4.390000
  Q     10.790000    4.430000    5.930000
  Q     10.160000    3.110000    5.780000
  Q     10.810000    3.620000    5.740000
  Q     13.180000   17.430000    4.010000
  Q     14.210000   17.250000    5.120000
  Q     13.890000   17.170000    4.340000
  Q      3.870000    7.180000   16.720000
  Q      3.410000    7.220000   15.240000
  Q      3.980000    7.280000   15.870000
  Q      5.570000    7.670000   10.400000
  Q      5.600000    8.990000    9.640000
  Q      5.590000    8.160000    9.690000
  Q      4.260000    9.900000    4.670000
  Q      3.310000   11.220000    4.730000
  Q      3.800000   10.590000    4.370000
  Q      3.560000   14.260000    7.730000
  Q      2.350000   14.950000    6.970000
  Q      3.000000   14.380000    7.090000
  Q      4.770000    7.510000    5.490000
  Q      3.440000    8.130000    5.180000
  Q      4.210000    8.150000    5.510000
  Q     17.420000   10.010000   21.460000
  Q     17.200000   10.340000   19.950000
  Q     17.650000   10.060000   20.640000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   24.207392   21.127138   22.128693
   1 H     1.0000    0     1.008   23.583782   22.336563   23.602679
   2 H     1.0000    0     1.008   25.473508   22.260974   20.843679
   3 C     6.0000    0    12.011   21.977515   19.785433   20.805885
   4 H     1.0000    0     1.008   22.714508   18.179165   19.558665
   5 H     1.0000    0     1.008   20.938166   18.821672   22.412152
   6 C     6.0000    0    12.011   20.182275   21.750748   19.634255
   7 H     1.0000    0     1.008   21.316111   22.960173   18.235857
   8 H     1.0000    0     1.008   19.464179   23.111351   21.089344
   9 C     6.0000    0    12.011   18.122474   20.333453   18.292549
  10 H     1.0000    0     1.008   16.950843   19.426385   19.709844
  11 H     1.0000    0     1.008   19.161823   18.935056   17.102022
  12 O     8.0000    0    15.999   16.931946   21.939720   16.459515
  13 H     1.0000    0     1.008   15.363473   22.525536   17.139816
  14 O     8.0000    0    15.999   25.927043   19.294104   23.224734
  15 H     1.0000    0     1.008   25.284536   18.746083   24.849899
  16 O     8.0000    0    15.999   31.029303   18.519316   25.567995
  17 H     1.0000    0     1.008   29.385241   19.105131   24.982179
  18 H     1.0000    0     1.008   32.371009   19.369693   24.679823
  19 O     8.0000    0    15.999   23.923933   22.128693   14.872145
  20 H     1.0000    0     1.008   25.265638   22.223179   13.606028
  21 H     1.0000    0     1.008   22.279871   22.771200   14.380816
  22 O     8.0000    0    15.999   28.686043   16.119364   19.861022
  23 H     1.0000    0     1.008   27.249851   15.722521   18.746083
  24 H     1.0000    0     1.008   27.949050   17.309891   21.146035
  25 O     8.0000    0    15.999   15.042220   24.925488   21.051549
  26 H     1.0000    0     1.008   15.968186   25.775864   19.690946
  27 H     1.0000    0     1.008   13.511542   24.056214   20.654707
  28 O     8.0000    0    15.999   17.423275   14.040665   22.374357
  29 H     1.0000    0     1.008   18.783878   13.171391   23.262529
  30 H     1.0000    0     1.008   17.366583   15.741419   22.941275
  31 O     8.0000    0    15.999   11.697405   22.884583   17.574453
  32 H     1.0000    0     1.008   10.828131   24.490851   17.574453
  33 H     1.0000    0     1.008   12.094247   22.544433   15.817008
  34 O     8.0000    0    15.999   11.961966   20.579118   24.434159
  35 H     1.0000    0     1.008   11.357254   19.804330   25.945940
  36 H     1.0000    0     1.008   12.245425   22.336563   24.868796
  37 O     8.0000    0    15.999   22.242077   17.479967   27.287645
  38 H     1.0000    0     1.008   23.073556   17.517761   28.893913
  39 H     1.0000    0     1.008   22.393255   15.722521   26.928597
  40 O     8.0000    0    15.999   30.651358   11.867480   22.865686
  41 H     1.0000    0     1.008   29.914365   13.114699   21.883029
  42 H     1.0000    0     1.008   29.952159   10.393494   21.920823
  43 O     8.0000    0    15.999   31.974166   14.135151   28.799426
  44 H     1.0000    0     1.008   31.747399   15.930391   28.308097
  45 H     1.0000    0     1.008   33.070207   14.135151   30.235618
  46 O     8.0000    0    15.999   21.807440   17.328789   14.097357
  47 H     1.0000    0     1.008   20.333453   18.046885   13.360364
  48 H     1.0000    0     1.008   23.073556   18.576008   13.889487
  49 O     8.0000    0    15.999   22.487741   11.697405   24.793207
  50 H     1.0000    0     1.008   22.431049   11.243870   22.997967
  51 H     1.0000    0     1.008   21.656261   10.393494   25.794762
  52 O     8.0000    0    15.999   23.545988   26.682933   26.153810
  53 H     1.0000    0     1.008   25.360125   26.059323   26.059323
  54 H     1.0000    0     1.008   22.525536   25.171152   26.493960
  55 O     8.0000    0    15.999   19.596460   27.476618   17.782323
  56 H     1.0000    0     1.008   18.783878   28.950604   17.215405
  57 H     1.0000    0     1.008   20.295659   27.986844   19.445282
  58 O     8.0000    0    15.999   27.023084   24.623132   10.847028
  59 H     1.0000    0     1.008   25.492406   25.530200   10.431288
  60 H     1.0000    0     1.008   27.136467   23.394810    9.448631
  61 O     8.0000    0    15.999   19.218515   23.980625   12.302117
  62 H     1.0000    0     1.008   19.067337   22.355460   11.319460
  63 H     1.0000    0     1.008   18.538213   23.810549   13.946179
  64 O     8.0000    0    15.999   27.249851   26.116015   16.572898
  65 H     1.0000    0     1.008   25.945940   24.944385   16.213850
  66 H     1.0000    0     1.008   28.837221   25.190049   16.138261
  67 O     8.0000    0    15.999   35.413468   19.294104   22.544433
  68 H     1.0000    0     1.008   36.717379   19.067337   23.791652
  69 H     1.0000    0     1.008   34.846550   17.706734   21.901926
  70 O     8.0000    0    15.999   19.861022   22.374357   27.174262
  71 H     1.0000    0     1.008   19.010645   23.262529   28.515967
  72 H     1.0000    0     1.008   20.654707   20.975960   27.835666
  73 O     8.0000    0    15.999   21.901926   10.185624   19.936611
  74 H     1.0000    0     1.008   20.125583   10.317905   19.596460
  75 H     1.0000    0     1.008   22.506638   11.565124   18.783878
  76 O     8.0000    0    15.999   24.471953   13.624925   17.139816
  77 H     1.0000    0     1.008   25.662481   12.661165   16.081569
  78 H     1.0000    0     1.008   23.508193   14.720967   16.062672
  79 O     8.0000    0    15.999   16.724076   18.613802   24.301878
  80 H     1.0000    0     1.008   15.023323   18.991748   23.829447
  81 H     1.0000    0     1.008   17.442172   20.163378   24.963282
  82 O     8.0000    0    15.999   33.731611   15.892597   19.199618
  83 H     1.0000    0     1.008   34.468605   14.154049   18.916159
  84 H     1.0000    0     1.008   31.993063   15.457960   19.124028
  85 O     8.0000    0    15.999   12.321014   14.021768   22.960173
  86 H     1.0000    0     1.008   13.927282   13.776104   23.716063
  87 H     1.0000    0     1.008   11.413946   15.117809   23.923933
  88 O     8.0000    0    15.999   14.985528   29.101782   24.793207
  89 H     1.0000    0     1.008   15.193398   27.930152   23.413707
  90 H     1.0000    0     1.008   16.648487   29.460830   25.492406
  91 O     8.0000    0    15.999   15.590241   15.004426   17.328789
  92 H     1.0000    0     1.008   15.987083   14.834350   19.199618
  93 H     1.0000    0     1.008   13.776104   15.268987   17.328789
  94 Q     0.6645    0     0.000   38.588208   28.742734   13.360364
  95 Q     0.6645    0     0.000   38.096879   30.575769   15.779213
  96 Q    -1.3290    0     0.000   38.361441   30.160029   14.229638
  97 Q     0.6645    0     0.000   21.750748   30.065543   28.667145
  98 Q     0.6645    0     0.000   20.049994   32.295420   28.742734
  99 Q    -1.3290    0     0.000   20.371248   30.783639   28.459276
 100 Q     0.6645    0     0.000   25.152255   29.441933   15.268987
 101 Q     0.6645    0     0.000   22.317666   29.252961   15.552446
 102 Q    -1.3290    0     0.000   23.697166   29.763187   14.891042
 103 Q     0.6645    0     0.000   10.563569    5.480206   19.615357
 104 Q     0.6645    0     0.000   13.265877    6.254994   18.916159
 105 Q    -1.3290    0     0.000   11.716302    5.801459   18.651597
 106 Q     0.6645    0     0.000   17.517761    4.969980   28.818324
 107 Q     0.6645    0     0.000   15.457960    3.647171   27.212056
 108 Q    -1.3290    0     0.000   16.346131    3.911733   28.534865
 109 Q     0.6645    0     0.000    0.529123   18.405933   10.828131
 110 Q     0.6645    0     0.000    1.473986   17.328789    8.088028
 111 Q    -1.3290    0     0.000    0.680301   17.328789    9.562014
 112 Q     0.6645    0     0.000   29.763187    1.549575   21.070446
 113 Q     0.6645    0     0.000   29.385241    4.270781   21.883029
 114 Q    -1.3290    0     0.000   30.103337    3.099151   21.127138
 115 Q     0.6645    0     0.000   41.819639   20.541323   26.134912
 116 Q     0.6645    0     0.000   39.703146   22.412152   25.303433
 117 Q    -1.3290    0     0.000   40.515728   21.013755   25.303433
 118 Q     0.6645    0     0.000   25.794762   31.709605   33.183591
 119 Q     0.6645    0     0.000   23.205837   32.711159   32.635570
 120 Q    -1.3290    0     0.000   24.453056   31.860783   32.333214
 121 Q     0.6645    0     0.000   31.974166   29.630906   20.484631
 122 Q     0.6645    0     0.000   33.769406   27.741180   21.486186
 123 Q    -1.3290    0     0.000   33.315872   28.931707   20.560220
 124 Q     0.6645    0     0.000    4.119603   24.831001   20.957063
 125 Q     0.6645    0     0.000    3.779452   27.854563   21.807440
 126 Q    -1.3290    0     0.000    3.987322   26.493960   20.805885
 127 Q     0.6645    0     0.000   32.862337   15.457960   34.317427
 128 Q     0.6645    0     0.000   35.583543   14.305227   35.205598
 129 Q    -1.3290    0     0.000   34.393016   14.758761   34.128454
 130 Q     0.6645    0     0.000   15.495754   33.542639   10.072240
 131 Q     0.6645    0     0.000   14.286330   30.802536   10.620261
 132 Q    -1.3290    0     0.000   14.361919   32.484392   10.525775
 133 Q     0.6645    0     0.000   10.242316   16.213850    4.232987
 134 Q     0.6645    0     0.000   11.527329   14.267432    5.990432
 135 Q    -1.3290    0     0.000   11.432843   15.684727    5.272336
 136 Q     0.6645    0     0.000   31.785194   28.213611   12.226528
 137 Q     0.6645    0     0.000   30.027748   26.512858   10.847028
 138 Q    -1.3290    0     0.000   31.180481   27.590002   10.884823
 139 Q     0.6645    0     0.000   37.737831   24.623132   10.922617
 140 Q     0.6645    0     0.000   34.978831   25.908145   10.998206
 141 Q    -1.3290    0     0.000   36.585098   25.775864   11.262768
 142 Q     0.6645    0     0.000   41.120441   10.865925   28.686043
 143 Q     0.6645    0     0.000   38.739386   12.812343   28.478173
 144 Q    -1.3290    0     0.000   39.646454   11.527329   28.988399
 145 Q     0.6645    0     0.000   36.169358   26.059323   34.752064
 146 Q     0.6645    0     0.000   35.848105   24.358570   32.200933
 147 Q    -1.3290    0     0.000   36.641790   25.171152   33.467050
 148 Q     0.6645    0     0.000   13.473747   17.347686   10.469083
 149 Q     0.6645    0     0.000   12.850138   18.160268    7.785672
 150 Q    -1.3290    0     0.000   13.209186   18.405933    9.335247
 151 Q     0.6645    0     0.000   20.409042   12.755651    8.598254
 152 Q     0.6645    0     0.000   21.826337   12.774549   11.243870
 153 Q    -1.3290    0     0.000   20.560220   12.717857   10.242316
 154 Q     0.6645    0     0.000   20.314556    6.878603    7.199857
 155 Q     0.6645    0     0.000   18.821672    5.555795    4.969980
 156 Q    -1.3290    0     0.000   19.898816    6.519555    5.669178
 157 Q     0.6645    0     0.000   29.687598   26.777419   37.038632
 158 Q     0.6645    0     0.000   27.533310   25.813659   35.734721
 159 Q    -1.3290    0     0.000   29.045091   25.983734   35.904797
 160 Q     0.6645    0     0.000   32.219831    5.329028   30.500180
 161 Q     0.6645    0     0.000   31.029303    4.289678   32.881235
 162 Q    -1.3290    0     0.000   31.898577    5.310130   32.049755
 163 Q     0.6645    0     0.000   34.449707   13.095802   24.396364
 164 Q     0.6645    0     0.000   34.563091   11.092692   22.676714
 165 Q    -1.3290    0     0.000   35.224495   12.056453   23.602679
 166 Q     0.6645    0     0.000    0.680301   26.645138   27.967947
 167 Q     0.6645    0     0.000    3.250329   25.416817   28.251406
 168 Q    -1.3290    0     0.000    2.173185   26.550652   28.497070
 169 Q     0.6645    0     0.000   10.185624   34.770961   29.045091
 170 Q     0.6645    0     0.000    7.540007   34.317427   29.876570
 171 Q    -1.3290    0     0.000    8.957302   33.863892   29.404139
 172 Q     0.6645    0     0.000    9.146274    2.399952   23.394810
 173 Q     0.6645    0     0.000    9.127377    5.102261   23.319220
 174 Q    -1.3290    0     0.000    8.806124    3.722760   22.657816
 175 Q     0.6645    0     0.000    2.362158   18.235857    3.609377
 176 Q     0.6645    0     0.000    4.535343   18.727186    5.877048
 177 Q    -1.3290    0     0.000    3.288123   18.009090    5.045569
 178 Q     0.6645    0     0.000   15.798110    3.609377   12.982419
 179 Q     0.6645    0     0.000   14.494199    6.066021   11.772994
 180 Q    -1.3290    0     0.000   15.306782    4.592035   11.772994
 181 Q     0.6645    0     0.000   19.331898   27.382132    1.455089
 182 Q     0.6645    0     0.000   17.555556   29.668700    1.587370
 183 Q    -1.3290    0     0.000   18.443727   28.534865    0.793685
 184 Q     0.6645    0     0.000   33.126899   22.431049   29.895467
 185 Q     0.6645    0     0.000   35.659132   20.900371   29.725392
 186 Q    -1.3290    0     0.000   34.676475   22.166488   29.423036
 187 Q     0.6645    0     0.000    3.099151   31.690707    9.921062
 188 Q     0.6645    0     0.000    5.272336   30.575769    8.144720
 189 Q    -1.3290    0     0.000    4.308576   31.747399    8.825021
 190 Q     0.6645    0     0.000   11.924172    9.996651    2.475541
 191 Q     0.6645    0     0.000   13.511542   12.528884    2.777897
 192 Q    -1.3290    0     0.000   13.133597   11.092692    2.135391
 193 Q     0.6645    0     0.000    9.070685   28.270303   17.725631
 194 Q     0.6645    0     0.000    6.538452   26.853008   18.481522
 195 Q    -1.3290    0     0.000    8.069131   27.004186   17.914604
 196 Q     0.6645    0     0.000   21.996412   15.968186    4.365267
 197 Q     0.6645    0     0.000   19.237412   16.459515    5.045569
 198 Q    -1.3290    0     0.000   20.749193   16.081569    5.329028
 199 Q     0.6645    0     0.000   33.467050   33.145796   11.697405
 200 Q     0.6645    0     0.000   35.243392   32.087550   13.417056
 201 Q    -1.3290    0     0.000   33.977276   32.843440   13.133597
 202 Q     0.6645    0     0.000   17.083124   31.822988    5.612487
 203 Q     0.6645    0     0.000   15.741419   29.328550    4.913288
 204 Q    -1.3290    0     0.000   16.232747   30.821433    4.724315
 205 Q     0.6645    0     0.000    2.437747   23.602679    9.996651
 206 Q     0.6645    0     0.000    4.176295   23.961727   12.018658
 207 Q    -1.3290    0     0.000    3.533788   23.092453   10.903720
 208 Q     0.6645    0     0.000   24.377467    3.741658   29.385241
 209 Q     0.6645    0     0.000   23.753858    3.023562   26.682933
 210 Q    -1.3290    0     0.000   24.056214    2.702308   28.232508
 211 Q     0.6645    0     0.000   29.139577   25.133358   27.117570
 212 Q     0.6645    0     0.000   29.479728   24.982179   24.320775
 213 Q    -1.3290    0     0.000   28.761632   25.473508   25.643584
 214 Q     0.6645    0     0.000   12.887932   10.582466   29.782084
 215 Q     0.6645    0     0.000   10.034446   11.395049   29.782084
 216 Q    -1.3290    0     0.000   11.319460   10.393494   29.593111
 217 Q     0.6645    0     0.000    7.747877   32.635570   17.782323
 218 Q     0.6645    0     0.000   10.469083   33.183591   17.272097
 219 Q    -1.3290    0     0.000    9.297453   32.578879   18.103576
 220 Q     0.6645    0     0.000   24.037316    7.728980   18.330343
 221 Q     0.6645    0     0.000   24.566440    5.121158   16.988638
 222 Q    -1.3290    0     0.000   24.906590    6.500658   17.631145
 223 Q     0.6645    0     0.000   31.841885   19.275207   10.828131
 224 Q     0.6645    0     0.000   30.897022   16.610693   12.037555
 225 Q    -1.3290    0     0.000   30.972611   18.235857   11.848583
 226 Q     0.6645    0     0.000   25.265638   38.399235   19.539768
 227 Q     0.6645    0     0.000   23.905036   36.263845   21.032652
 228 Q    -1.3290    0     0.000   24.112905   37.359886   19.804330
 229 Q     0.6645    0     0.000    9.278555    8.031336   26.928597
 230 Q     0.6645    0     0.000    6.670733    6.784117   26.777419
 231 Q    -1.3290    0     0.000    8.144720    7.162062   26.286091
 232 Q     0.6645    0     0.000   18.878364    9.788781   29.045091
 233 Q     0.6645    0     0.000   21.297214    8.428179   29.366344
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 323 Q     0.6645    0     0.000   28.818324   21.486186   31.048200
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 470 Q     0.6645    0     0.000   27.325440   14.154049   29.687598
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 473 Q     0.6645    0     0.000   25.756967   11.092692    8.730535
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 476 Q     0.6645    0     0.000   22.657816   26.116015   36.736276
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 478 Q     0.6645    0     0.000   16.686282   35.867002   24.245186
 479 Q     0.6645    0     0.000   18.519316   36.622892   26.437269
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 481 Q     0.6645    0     0.000   19.709844    9.448631   36.698482
 482 Q     0.6645    0     0.000   21.675159    8.465973   34.997728
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 484 Q     0.6645    0     0.000   20.900371   37.208708   29.252961
 485 Q     0.6645    0     0.000   22.563330   35.394570   27.741180
 486 Q    -1.3290    0     0.000   21.353905   35.772516   28.667145
 487 Q     0.6645    0     0.000   16.988638   19.690946    8.919507
 488 Q     0.6645    0     0.000   19.672049   18.387035    8.560459
 489 Q    -1.3290    0     0.000   18.632700   19.539768    9.070685
 490 Q     0.6645    0     0.000    4.081808   32.465495   24.320775
 491 Q     0.6645    0     0.000    1.549575   31.728502   23.886138
 492 Q    -1.3290    0     0.000    3.004665   31.766296   23.394810
 493 Q     0.6645    0     0.000   33.051310   37.284297   29.271858
 494 Q     0.6645    0     0.000   33.164694   34.638680   27.684488
 495 Q    -1.3290    0     0.000   33.315872   35.640235   28.969502
 496 Q     0.6645    0     0.000   35.734721   10.903720   15.817008
 497 Q     0.6645    0     0.000   37.907906   13.039110   16.383926
 498 Q    -1.3290    0     0.000   36.736276   11.905275   16.686282
 499 Q     0.6645    0     0.000   21.920823   16.440617   39.117331
 500 Q     0.6645    0     0.000   22.884583   15.835905   36.188255
 501 Q    -1.3290    0     0.000   22.979070   16.421720   37.775625
 502 Q     0.6645    0     0.000   26.493960   36.169358   27.930152
 503 Q     0.6645    0     0.000   25.643584   33.542639   28.988399
 504 Q    -1.3290    0     0.000   26.286091   34.581988   27.930152
 505 Q     0.6645    0     0.000   16.686282   26.437269   35.621338
 506 Q     0.6645    0     0.000   15.949289   25.605789   32.843440
 507 Q    -1.3290    0     0.000   15.968186   25.605789   34.468605
 508 Q     0.6645    0     0.000   14.494199   10.865925   12.094247
 509 Q     0.6645    0     0.000   12.283220    9.089583   12.755651
 510 Q    -1.3290    0     0.000   13.681617    9.524220   12.056453
 511 Q     0.6645    0     0.000   30.254515   34.298529   18.859467
 512 Q     0.6645    0     0.000   32.106447   36.358331   19.294104
 513 Q    -1.3290    0     0.000   30.934817   35.394570   19.690946
 514 Q     0.6645    0     0.000   15.193398    9.165172   21.561775
 515 Q     0.6645    0     0.000   12.680062   10.110035   22.714508
 516 Q    -1.3290    0     0.000   13.851693    9.032891   22.487741
 517 Q     0.6645    0     0.000   23.829447    0.340151   16.554001
 518 Q     0.6645    0     0.000   21.297214    1.625164   17.461069
 519 Q    -1.3290    0     0.000   22.903481    1.285014   17.498864
 520 Q     0.6645    0     0.000    9.410836   19.747638   30.065543
 521 Q     0.6645    0     0.000    8.636048   17.139816   29.309652
 522 Q    -1.3290    0     0.000    9.410836   18.500419   29.139577
 523 Q     0.6645    0     0.000   31.822988   29.423036   30.216721
 524 Q     0.6645    0     0.000   31.142687   29.971056   27.476618
 525 Q    -1.3290    0     0.000   31.879680   29.158474   28.686043
 526 Q     0.6645    0     0.000   37.718934    9.807679   32.597776
 527 Q     0.6645    0     0.000   35.356776   11.224973   33.542639
 528 Q    -1.3290    0     0.000   36.698482   10.261213   33.731611
 529 Q     0.6645    0     0.000    2.154288   20.994857   22.260974
 530 Q     0.6645    0     0.000    4.894391   20.692501   21.429494
 531 Q    -1.3290    0     0.000    3.684966   21.353905   22.166488
 532 Q     0.6645    0     0.000   39.325201   18.972850   14.569788
 533 Q     0.6645    0     0.000   41.536180   21.240522   14.796556
 534 Q    -1.3290    0     0.000   40.836982   19.728741   14.702069
 535 Q     0.6645    0     0.000    6.632939   14.607583   22.185385
 536 Q     0.6645    0     0.000    7.180959   17.366583   21.089344
 537 Q    -1.3290    0     0.000    6.765220   16.232747   22.185385
 538 Q     0.6645    0     0.000   15.136706   18.424830   37.227605
 539 Q     0.6645    0     0.000   16.705179   16.365028   38.758283
 540 Q    -1.3290    0     0.000   15.798110   16.931946   37.492166
 541 Q     0.6645    0     0.000   22.657816   32.219831   23.149145
 542 Q     0.6645    0     0.000   25.001077   33.542639   24.453056
 543 Q    -1.3290    0     0.000   23.734960   33.429255   23.489296
 544 Q     0.6645    0     0.000   10.884823   23.130248   42.027509
 545 Q     0.6645    0     0.000   11.300562   22.771200   39.192920
 546 Q    -1.3290    0     0.000   11.602918   23.394810   40.629112
 547 Q     0.6645    0     0.000   34.317427   24.226289   25.927043
 548 Q     0.6645    0     0.000   33.429255   26.853008   26.002632
 549 Q    -1.3290    0     0.000   34.147351   25.662481   25.303433
 550 Q     0.6645    0     0.000   23.262529    5.007774   32.975721
 551 Q     0.6645    0     0.000   25.284536    7.237651   32.030858
 552 Q    -1.3290    0     0.000   23.810549    6.387274   32.182036
 553 Q     0.6645    0     0.000   31.388351    8.730535   15.193398
 554 Q     0.6645    0     0.000   33.542639    7.180959   13.889487
 555 Q    -1.3290    0     0.000   32.919029    8.465973   14.645378
 556 Q     0.6645    0     0.000    7.899055   30.519077   28.837221
 557 Q     0.6645    0     0.000    5.291233   28.837221   28.780529
 558 Q    -1.3290    0     0.000    6.916398   29.196269   28.667145
 559 Q     0.6645    0     0.000   17.064227   32.484392   18.764981
 560 Q     0.6645    0     0.000   18.708289   33.448153   16.610693
 561 Q    -1.3290    0     0.000   17.593350   32.503290   17.272097
 562 Q     0.6645    0     0.000   38.852769   31.634015   26.890803
 563 Q     0.6645    0     0.000   38.531516   32.030858   24.131803
 564 Q    -1.3290    0     0.000   39.325201   32.030858   25.473508
 565 Q     0.6645    0     0.000   21.297214   29.441933   34.430810
 566 Q     0.6645    0     0.000   20.276761   30.575769   36.830762
 567 Q    -1.3290    0     0.000   20.503529   29.404139   35.753618
 568 Q     0.6645    0     0.000   28.213611   27.457721   19.823227
 569 Q     0.6645    0     0.000   27.741180   28.081330   22.733405
 570 Q    -1.3290    0     0.000   28.156919   28.383687   21.164933
 571 Q     0.6645    0     0.000   38.758283   18.443727   31.879680
 572 Q     0.6645    0     0.000   36.207153   17.196508   32.295420
 573 Q    -1.3290    0     0.000   37.303194   18.009090   31.407248
 574 Q     0.6645    0     0.000   24.415262    4.743213   11.073795
 575 Q     0.6645    0     0.000   27.098673    4.138500   12.226528
 576 Q    -1.3290    0     0.000   26.002632    4.403062   11.073795
 577 Q     0.6645    0     0.000   15.306782   26.512858    7.237651
 578 Q     0.6645    0     0.000   16.591795   25.775864    4.705418
 579 Q    -1.3290    0     0.000   15.401268   26.210501    5.688076
 580 Q     0.6645    0     0.000    9.958857    6.198302   15.136706
 581 Q     0.6645    0     0.000    8.069131    5.688076   13.076905
 582 Q    -1.3290    0     0.000    8.995096    6.595144   14.002871
 583 Q     0.6645    0     0.000   11.319460   37.926804   14.777658
 584 Q     0.6645    0     0.000    9.108480   37.227605   13.114699
 585 Q    -1.3290    0     0.000    9.996651   38.248057   13.983973
 586 Q     0.6645    0     0.000   33.296974   32.635570   32.163139
 587 Q     0.6645    0     0.000   33.920584   30.575769   34.185146
 588 Q    -1.3290    0     0.000   32.937927   31.369454   33.145796
 589 Q     0.6645    0     0.000    7.558905   20.786987   34.185146
 590 Q     0.6645    0     0.000    8.428179   23.451501   33.259180
 591 Q    -1.3290    0     0.000    8.258103   21.845234   33.240283
 592 Q     0.6645    0     0.000   18.972850   22.771200   35.300084
 593 Q     0.6645    0     0.000   21.183830   21.788542   36.736276
 594 Q    -1.3290    0     0.000   19.709844   21.750748   36.226050
 595 Q     0.6645    0     0.000   17.026432   13.719412   11.432843
 596 Q     0.6645    0     0.000   15.420165   14.645378   13.851693
 597 Q    -1.3290    0     0.000   15.628035   14.135151   12.264323
 598 Q     0.6645    0     0.000   37.870112   29.404139   30.972611
 599 Q     0.6645    0     0.000   35.432365   29.782084   29.782084
 600 Q    -1.3290    0     0.000   36.849660   30.254515   30.141132
 601 Q     0.6645    0     0.000   15.798110   22.827892   40.496831
 602 Q     0.6645    0     0.000   18.160268   21.580672   39.589763
 603 Q    -1.3290    0     0.000   17.215405   22.166488   40.704701
 604 Q     0.6645    0     0.000   27.741180   18.424830    9.391939
 605 Q     0.6645    0     0.000   25.549097   17.839015    7.842363
 606 Q    -1.3290    0     0.000   26.758522   18.764981    8.220309
 607 Q     0.6645    0     0.000   20.711398   38.852769   20.276761
 608 Q     0.6645    0     0.000   18.443727   38.871667   21.977515
 609 Q    -1.3290    0     0.000   19.161823   38.985050   20.598015
 610 Q     0.6645    0     0.000   10.015549   26.286091   27.495515
 611 Q     0.6645    0     0.000   12.491090   27.268748   26.323885
 612 Q    -1.3290    0     0.000   11.527329   26.153810   26.928597
 613 Q     0.6645    0     0.000   11.961966   10.393494    9.089583
 614 Q     0.6645    0     0.000    9.297453   10.487980    7.540007
 615 Q    -1.3290    0     0.000   10.676953   11.092692    8.295898
 616 Q     0.6645    0     0.000   20.390145    8.371487   11.206076
 617 Q     0.6645    0     0.000   19.199618    5.877048   10.922617
 618 Q    -1.3290    0     0.000   20.427940    6.840809   10.847028
 619 Q     0.6645    0     0.000   24.906590   32.937927    7.577802
 620 Q     0.6645    0     0.000   26.853008   32.597776    9.675398
 621 Q    -1.3290    0     0.000   26.248296   32.446598    8.201411
 622 Q     0.6645    0     0.000    7.313240   13.568234   31.596221
 623 Q     0.6645    0     0.000    6.443966   13.643823   28.799426
 624 Q    -1.3290    0     0.000    7.521110   13.757206   29.989954
 625 Q     0.6645    0     0.000   10.525775   14.494199   19.653152
 626 Q     0.6645    0     0.000   10.582466   16.988638   18.216960
 627 Q    -1.3290    0     0.000   10.563569   15.420165   18.311446
 628 Q     0.6645    0     0.000    8.050233   18.708289    8.825021
 629 Q     0.6645    0     0.000    6.254994   21.202727    8.938405
 630 Q    -1.3290    0     0.000    7.180959   20.012200    8.258103
 631 Q     0.6645    0     0.000    6.727425   26.947495   14.607583
 632 Q     0.6645    0     0.000    4.440856   28.251406   13.171391
 633 Q    -1.3290    0     0.000    5.669178   27.174262   13.398158
 634 Q     0.6645    0     0.000    9.013994   14.191843   10.374596
 635 Q     0.6645    0     0.000    6.500658   15.363473    9.788781
 636 Q    -1.3290    0     0.000    7.955747   15.401268   10.412391
 637 Q     0.6645    0     0.000   32.919029   18.916159   40.553523
 638 Q     0.6645    0     0.000   32.503290   19.539768   37.700036
 639 Q    -1.3290    0     0.000   33.353666   19.010645   39.003947

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.061555462517     0.00000000     0.00000000
 H      1   2   0     1.127519401163   107.88075321     0.00000000
 C      1   2   3     1.544830087744   111.87472882   232.34136527
 H      4   1   2     1.144639681297   110.01774988   192.95321389
 H      4   1   2     1.133622512127   103.74500131   305.15671793
 C      4   1   2     1.538993177373   110.08857889    60.34154669
 H      7   4   1     1.147693338832   108.29308378    58.09597375
 H      7   4   1     1.120580206857   111.51230922   302.82175894
 C      7   4   1     1.501565849372   107.52077505   177.72674353
 H     10   7   4     1.085034561662   107.99385463    69.49579474
 H     10   7   4     1.116691542011   103.89961313   310.15056252
 O     10   7   4     1.435374515588   110.02095795   200.30798466
 H     13  10   7     0.956347217280   108.57178719   258.26997953
 O      1   2   3     1.450999655410   107.71533886   110.50546112
 H     15   1   2     0.969174906815   109.55518721    40.50582072
 O     15   1   2     2.999283247711   145.20674448   290.61782581
 H     17  15   1     0.974217634823    11.77178531    34.41806794
 H     17  15   1     0.963068014213   113.45475470   315.27914833
 O      8   7   4     2.294863830383   135.03761340    52.29043323
 H     20   8   7     0.977496803064   163.45997594   211.29673289
 H     20   8   7     0.969587541174    66.49565164   106.26951176
 O     15   1   2     2.849982456086   117.75521826   189.32255809
 H     23  15   1     0.984784240329    96.00058612   315.67503353
 H     23  15   1     1.005683846942     8.01260721   124.25895695
 O     14  13  10     2.434481464296   123.35183122    58.80387521
 H     26  14  13     0.980306074652    65.16926225    64.14385779
 H     26  14  13     0.954882191686    67.72397626   204.08661574
 O      6   4   1     3.140206999546   130.17037184   205.06624015
 H     29   6   4     0.975141015443    86.54010535   109.47702098
 H     29   6   4     0.949157521173    41.64776344   232.69452007
 O     14  13  10     1.962804116564   158.95366409   250.30973908
 H     32  14  13     0.966488489326   123.74883552   233.01099175
 H     32  14  13     0.970257697728    69.86713926   328.52029572
 O     28  26  14     2.838661656485   113.72505840   120.78707040
 H     35  28  26     0.954201236637   165.03606001    69.80133692
 H     35  28  26     0.969690672328    60.05074583    55.91645526
 O     16  15   1     2.169124247248   151.70615085    44.96708139
 H     38  16  15     0.957340064972   100.39539471   188.16320120
 H     38  16  15     0.952575456329    96.92700263    87.50093398
 O     23  15   1     2.944859928757   107.10270428   196.46758911
 H     41  23  15     0.926336871770     5.03643206    95.38807959
 H     41  23  15     0.997647232242   101.29052726   124.16274577
 O     17  15   1     2.925149568825   120.26371131   158.07427663
 H     44  17  15     0.992219733728    21.05587091   246.80125436
 H     44  17  15     0.956033472217   124.63987739   214.11539505
 O     12  10   7     2.282673870705   160.35685448   298.57987356
 H     47  12  10     0.951262319237    68.52633506   287.19951324
 H     47  12  10     0.946889645101   104.79367363    27.48502697
 O     30  29   6     2.259668117224   167.43249092   325.52060264
 H     50  30  29     0.980306074652    73.17712810   296.12412279
 H     50  30  29     0.974987179403    92.73430304   186.19401540
 O      2   1   3     2.667002062241   153.40437570   353.99627131
 H     53   2   1     1.016366075782    71.82070898   305.42446395
 H     53   2   1     0.981835016691    52.71690276   178.61318559
 O     27  26  14     2.348723057323   154.20259054   246.85190955
 H     56  27  26     0.939840411985    94.66163636   223.70690614
 H     56  27  26     0.992068546019    91.58868323   327.06378677
 O     21  20   8     2.146951326882   144.19396111   308.16171802
 H     59  21  20     0.966902270139    94.90508837   328.40069434
 H     59  21  20     0.986762382745    98.43331602   225.51096022
 O     22  20   8     2.060097085091   163.28032232   181.89815039
 H     62  22  20     1.008166652890    94.17482977    56.26666759
 H     62  22  20     0.945832966226    77.20871329   167.16552466
 O     21  20   8     2.794816630836    85.73020555     9.80289949
 H     65  21  20     0.946889645101    29.64452669   353.37807353
 H     65  21  20     0.999299754828    79.92655987   138.04827401
 O     19  17  15     1.967384049951   150.93995800   249.76924721
 H     68  19  17     0.962340895941   101.26655865   274.23162726
 H     68  19  17     0.954567965103    88.01041953    25.34781784
 O     55  53   2     2.075596299862   170.54359709   234.72938991
 H     71  55  53     0.963068014213    95.58380277   308.35981366
 H     71  55  53     0.920054346221   109.23101263   196.00479453
 O     51  50  30     1.736778627229   171.04029147   301.10497537
 H     74  51  50     0.959635347411   108.02058154    41.04679710
 H     74  51  50     1.003693180210   106.31862304   145.78462247
 O     76  74  51     1.739712619946   161.84396440    70.68264078
 H     77  76  74     0.985190336940   110.01050331    58.65138584
 H     77  76  74     0.959895827681   110.97229203   178.56065849
 O     31  29   6     1.715925406304   168.18879416   193.20468638
 H     80  31  29     0.955248658727   105.20856396   304.26008027
 H     80  31  29     0.969174906815   145.41808495   147.63321928
 O     70  68  19     1.820604295282   147.73873377   115.06732718
 H     83  70  68     1.010445446326   118.13942778   135.19765662
 H     83  70  68     0.949157521173   118.35862949   253.77954035
 O     29   6   4     2.717756427644   126.20568717   252.23236714
 H     86  29   6     0.948367017562    32.66853318   260.20231289
 H     86  29   6     0.909340420305   125.87594600   327.42327575
 O     26  14  13     2.967389425067   163.05440073    84.21412782
 H     89  26  14     0.964053940400     9.80935037   334.22985284
 H     89  26  14     0.973344748792   112.94729908   272.35677951
 O     11  10   7     2.753470537340   102.06746976   214.54507645
 H     92  11  10     1.016021653313    64.87136995   140.52268096
 H     92  11  10     0.970154626851    97.82303632   240.76643972
 Q     67  65  21     5.685147315594   131.32310405   138.63845068
 Q     95  67  65     1.626929623555    81.29662810    46.83433246
 Q     96  95  67     0.860464990572    21.84427762   242.63191211
 Q     53   2   1     2.423943068638   156.56715667   147.27106685
 Q     98  53   2     1.484587484792   147.07015069   287.90758605
 Q     98  53   2     0.830301150186   127.57916904   315.64341020
 Q     65  21  20     2.192213493253   102.98619969   275.56552122
 Q    101  65  21     1.510794492974   114.72915447    58.68319119
 Q    101  65  21     0.813510909577   136.41954399    41.58216594
 Q     86  29   6     4.942489251379    98.59512180   162.82563671
 Q    104  86  29     1.532938354925    70.50720503   346.25395981
 Q    104  86  29     0.813080561814    83.81449521   324.62648915
 Q     52  50  30     3.948797285250   170.03122904    40.28213803
 Q    107  52  50     1.549386975549   119.75151770     4.86970486
 Q    107  52  50     0.848822714116   144.38900227     5.99339273
 Q     34  32  14     7.015703813588   103.28479613   161.58413547
 Q    110  34  32     1.636276260293   100.11599483   191.22189196
 Q    110  34  32     0.883289307079   114.07081767   209.59856628
 Q     43  41  23     4.702648190116   146.50342225   173.68251392
 Q    113  43  41     1.516080472798    14.16887282    78.35078019
 Q    114 113  43     0.829939756850    24.95327453   343.95083708
 Q     69  68  19     3.071807285622   151.09265146   228.96449436
 Q    116  69  68     1.558236182355    54.23775998    45.15142765
 Q    116  69  68     0.855686858611    32.63196625    28.05566284
 Q     98  53   2     3.323943441155   109.60188749   137.68923977
 Q    119  98  53     1.497297565616    50.52861449   181.39359714
 Q    120 119  98     0.814677850442    26.00670728   352.44029680
 Q     67  65  21     3.683490192738    85.54217062   185.71756374
 Q    122  67  65     1.477633242723    94.70022380   143.24479140
 Q    122  67  65     0.801623352953    97.80710737   169.09867104
 Q     33  32  14     3.979824116717   117.66646446   202.41790263
 Q    125  33  32     1.671795442032   105.09327312   154.53584358
 Q    125  33  32     0.886397202162    94.28692407   172.68672521
 Q     46  44  17     2.273257574495   136.55120647    78.82054420
 Q    128  46  44     1.632972749313    96.64869751   174.31969967
 Q    129 128  46     0.882836338174    23.55749607    11.43174279
 Q     57  56  27     4.818806906279   146.52307974   252.25216005
 Q    131  57  56     1.611272788823    63.15616808    60.01999139
 Q    131  57  56     0.855102333057    72.71973103    82.98741340
 Q    111 110  34     5.102871740501   132.25216524     5.93858955
 Q    134 111 110     1.545380212116   103.68521950    63.06893390
 Q    135 134 111     0.842258867570    26.98478962   237.90297248
 Q     67  65  21     3.046063032834   109.22896190   105.94747563
 Q    137  67  65     1.485866750419    72.25171683   270.99683048
 Q    138 137  67     0.835104783845    28.06969597   183.41182902
 Q     95  67  65     2.572741728196    71.98233338   214.56507345
 Q    140  95  67     1.611086589852    77.78475668    35.69721797
 Q    141 140  95     0.864291617453    22.86861178     2.10462913
 Q     46  44  17     4.670428245889   114.44302981   261.41148321
 Q    143  46  44     1.631134574460    22.08170073    66.07148770
 Q    143  46  44     0.869770084563     2.08864225   118.22609859
 Q    117 116  69     5.676424931240   101.77544594   109.99382051
 Q    146 117 116     1.631379784109    28.09674125   252.57137605
 Q    146 117 116     0.863597128295    13.09848933   306.74815814
 Q    135 134 111     3.055274128454   105.04485842   277.75809431
 Q    149 135 134     1.519934209102    49.68661195   337.10799273
 Q    149 135 134     0.832586331860    75.11606118   342.32984114
 Q     48  47  12     3.767227096951    88.20262755   217.51848760
 Q    152  48  47     1.588269498542    53.89266272    18.77516332
 Q    153 152  48     0.854809920392    23.52788221    70.47366064
 Q    152  48  47     3.197217540300   151.35836161    58.07751144
 Q    155 152  48     1.583192976235   127.61799876   138.91937275
 Q    156 155 152     0.849646985518    22.37291802    64.30787992
 Q    146 117 116     3.656965955543   129.47666351   226.82850455
 Q    158 146 117     1.426814634071   123.52102269     9.11344850
 Q    158 146 117     0.807465169527    95.45282261    11.46054735
 Q     46  44  17     4.683769849171    88.02143740   189.99433342
 Q    161  46  44     1.512283042291   115.26282917   241.99865957
 Q    162 161  46     0.834745470188    25.30934135   327.62247769
 Q     41  23  15     2.262454419430   106.71103046   271.40237774
 Q    164  41  23     1.398320421077    65.62807997   245.51165151
 Q    165 164  41     0.789113426574    28.95547930   180.62412412
 Q    126 125  33     3.704969635503    96.84482587   218.35364705
 Q    167 126 125     1.514793715329    76.33990987    62.02696618
 Q    168 167 126     0.837735041645    25.46609479   103.95895527
 Q     89  26  14     4.529249385936   146.14432739    94.48764475
 Q    170  89  26     1.487010423635   124.61601117    32.88876225
 Q    171 170  89     0.826196102629    26.19342178    19.66931193
 Q    104  86  29     2.686894117750   109.92238490   109.71035147
 Q    173 104  86     1.430594282108    51.29889865    19.93366573
 Q    173 104  86     0.821279489577    35.96688069    58.02691334
 Q    111 110  34     2.463371673134   147.45754666   271.43814298
 Q    176 111 110     1.682290105778    58.28228743    85.75517338
 Q    177 176 111     0.879545337092    20.51629147    36.88785756
 Q    105 104  86     3.689878046765   116.27550393   210.12366276
 Q    179 105 104     1.604898750700    82.87029260    87.86036451
 Q    179 105 104     0.864638652849   107.00777561    85.28467912
 Q    132 131  57     5.824731753480    87.00235409   249.82344207
 Q    182 132 131     1.533818763740    55.66263837   306.26602616
 Q    182 132 131     0.845872330792    82.28412462   301.00571434
 Q    147 146 117     2.145320488878   143.40201347   198.17137667
 Q    185 147 146     1.568374955169    72.82422547   212.49015217
 Q    186 185 147     0.863075894693    25.16995908   288.14160577
 Q    132 131  57     5.950142855428   108.23492080   134.04601129
 Q    188 132 131     1.598186472224    44.88645762   104.00847199
 Q    188 132 131     0.864233764672    46.18637940    70.43271205
 Q    135 134 111     2.934501661271    99.40166094   112.63184722
 Q    191 135 134     1.589591142401    47.52993338    77.42351974
 Q    192 191 135     0.856270985144    24.27235957   177.83903761
 Q     33  32  14     2.207102172533   175.94545312   321.05875266
 Q    194  33  32     1.586852230045    86.36908593   225.55282691
 Q    194  33  32     0.860116271210    63.76767086   219.26265400
 Q    152  48  47     2.934825378110    94.76487108   251.73184634
 Q    197 152  48     1.526040628555    69.19458517   286.53275928
 Q    197 152  48     0.836241591886    49.47206688   303.28418594
 Q    137  67  65     2.771750349508   136.69473865    50.92321511
 Q    200 137  67     1.423130352427    77.11227745    77.85662869
 Q    201 200 137     0.794606821013    28.86861124   266.70884659
 Q    183 182 132     2.428785704833   118.25408838    25.54626040
 Q    203 183 182     1.543826415113    55.65579017   280.82022977
 Q    204 203 183     0.837675354777    23.00229058   311.38171728
 Q    110  34  32     2.962465189669    57.90771318   101.61643700
 Q    206 110  34     1.423867971407   103.44678742   338.10261199
 Q    206 110  34     0.799812478022    81.06752764   356.70340956
 Q    107  52  50     3.699918918031    67.44435259   130.31530318
 Q    209 107  52     1.515981530230    75.75817801   281.18697136
 Q    209 107  52     0.838749068554    81.80038941   254.80300409
 Q     54  53   2     2.133940017901   161.24483147   223.05560248
 Q    212  54  53     1.493050568467    82.25083304   195.01497029
 Q    212  54  53     0.825106053789    58.30810927   206.80698224
 Q     87  86  29     3.669155216123   107.32454131   193.48650012
 Q    215  87  86     1.570031846811    91.03244980   341.45492167
 Q    215  87  86     0.841961994392    95.65662117     4.75936514
 Q    194  33  32     2.413917977065   171.80801236    40.25471913
 Q    218 194 196     1.493519333655    84.48956278   181.79872745
 Q    219 218 194     0.824863625092    26.30275561   301.84755338
 Q     74  51  50     1.920781091119   122.42231888   249.08613827
 Q    221  74  51     1.576990805300   153.63152374   121.00384734
 Q    222 221  74     0.825166649835    22.93622092   185.23822002
 Q     61  59  21     3.389011655336   107.87035973   285.63490838
 Q    224  61  59     1.627175466875   114.60471553    98.59958294
 Q    225 224  61     0.866717947201    23.16476390   313.55073746
 Q    101  65  21     5.251552151507   125.68999958   170.35378991
 Q    227 101  65     1.555442059352    63.74083816   290.12551083
 Q    227 101  65     0.833186653758    57.86825651   261.79644468
 Q    217 215  87     2.171865557533   129.46952747    67.74085191
 Q    230 217 215     1.531796331109   136.87619809   155.85261110
 Q    230 217 215     0.828975271043   161.00652687   154.65574519
 Q     52  50  30     2.285103936367   142.99497406   297.53509105
 Q    233  52  50     1.478411309481    66.28350743   232.21366755
 Q    234 233  52     0.820792300159    27.16680855   314.47138755
 Q     39  38  16     3.536354054673   118.00588675   154.00134735
 Q    236  39  38     1.545833108715    66.63487181    14.08025258
 Q    237 236  39     0.838152730712    26.01183349    21.94597914
 Q    131  57  56     2.090215299915   114.20195965   272.96027748
 Q    239 131  57     1.517036584925    99.18219844    49.83407076
 Q    239 131  57     0.821340367935    73.93430800    46.97262638
 Q     68  19  17     3.140159231631   135.16373114   124.25943924
 Q    242  68  19     1.428775699681    27.38494452   110.24358976
 Q    242  68  19     0.791517529812    51.02284289    86.93037861
 Q    110  34  32     3.456443258611    75.61970009   306.15122739
 Q    245 110  34     1.477633242723   135.99961149   201.74054047
 Q    245 110  34     0.806039701255   127.24308905   170.42569834
 Q    223 222 221     1.950615287544   122.82015361   227.90448796
 Q    248 223 222     1.678809101715   140.18616375    45.18962236
 Q    248 223 222     0.879715863219   159.67062669    41.45598218
 Q    119  98  53     2.109123040508   167.61278541   159.07584125
 Q    251 119 121     1.378332325675    78.70863510   186.05807648
 Q    251 119 121     0.788986691903    64.40079934   158.08618737
 Q     60  59  21     2.201136070306   158.17239499    94.92816896
 Q    254  60  59     1.581581486993    75.33065004   229.12008520
 Q    255 254  60     0.857554662981    22.77994968   300.06643085
 Q    200 137  67     2.773337339741    84.80293784   236.69661995
 Q    257 200 137     1.569267344973    48.42954162   349.27457177
 Q    257 200 137     0.846994687114    32.64625564   320.25461995
 Q     32  14  13     3.173231791092   139.00059426    32.17879242
 Q    260  32  14     1.693074127143    26.91171441   113.73223511
 Q    261 260  32     0.893812060782    19.60069898   201.04094876
 Q     75  74  51     2.420041321961   160.08660263   171.02870574
 Q    263  75  74     1.592607924129    63.36579213    78.69327123
 Q    264 263  75     0.860871651293    22.33205057    51.35509361
 Q    245 110  34     2.699944443873    76.24894708   281.62137481
 Q    266 245 110     1.614496825639    60.47280937   334.50071368
 Q    267 266 245     0.849588135510    21.35296241   212.47241087
 Q    239 131  57     2.994044087852   106.45012577   316.82890607
 Q    269 239 131     1.470442110387    67.66316618   200.79195994
 Q    269 239 131     0.817618492942    91.36465651   216.00378508
 Q    103 101  65     2.171335994267   121.30450130   165.41455068
 Q    272 103 101     1.571655178466   132.04137151   305.08031555
 Q    272 103 101     0.859185660960   147.57926139   274.81272722
 Q    168 167 126     3.946454104636   114.99535798   248.21114558
 Q    275 168 167     1.650878553983    29.37418259   153.45089931
 Q    275 168 167     0.888875694347     6.42129505   168.99305814
 Q    132 131  57     2.583427955256   164.51468446   289.78372471
 Q    278 132 131     1.592011306493    78.22648209    20.20866206
 Q    278 132 131     0.847643793111    56.87715439    14.56859165
 Q    227 101  65     2.510796686313   127.00718252     6.84828161
 Q    281 227 101     1.527121475194    58.92686029    52.60685118
 Q    282 281 227     0.832225930863    25.34296788    64.25171217
 Q    236  39  38     4.511906470662   128.09663000   131.23885605
 Q    284 236  39     1.595336955004    76.83247363   149.96333374
 Q    284 236  39     0.867986175005    53.47794004   155.40247724
 Q    222 221  74     2.005342863453   125.71126832   191.86395193
 Q    287 222 221     1.582971888569   171.73106218   253.63476174
 Q    287 222 221     0.850940655980   149.68521942   217.08858348
 Q    224  61  59     2.306404127641   110.83867094   240.51277671
 Q    290 224  61     1.477599404440    83.24763928    18.42816406
 Q    290 224  61     0.831444526111    55.76305612    13.80432473
 Q    151 149 135     2.431912827385   110.26779670   135.38960677
 Q    293 151 149     1.570350279396   171.23934319   297.69783281
 Q    294 293 151     0.849352694703    23.40907379   147.68059903
 Q    266 245 110     2.288361859497    86.39022568   124.90468907
 Q    296 266 245     1.614775526196    80.18358100   102.91819275
 Q    297 296 266     0.866371744692    23.08188152   311.25728276
 Q    207 206 110     3.404732001201    89.54497498   276.77576045
 Q    299 207 206     1.550032257729    31.67950569   215.13225742
 Q    299 207 206     0.852760224213     8.07959829   187.34023050
 Q    215  87  86     2.306967706753    71.60962981   215.36418002
 Q    302 215  87     1.433666627916    65.47078942   188.44002142
 Q    303 302 215     0.804860236314    28.06701777    58.76748261
 Q    218 194 196     2.314216930195   104.85300314    14.36665490
 Q    305 218 194     1.600687352358    67.61695247   218.96708060
 Q    306 305 218     0.850764362206    22.42802243    44.52098076
 Q    160 158 146     1.825321889421   113.96244960    78.64331477
 Q    308 160 158     1.527416118810   132.23678088    41.46304896
 Q    308 160 158     0.835344240418   155.50148766    51.56533903
 Q    166 165 164     3.387285048531    99.91178833   214.18513943
 Q    311 166 165     1.579683512606    26.93463784   208.35417287
 Q    312 311 166     0.855336191214    24.09849042   153.83295565
 Q     39  38  16     2.190935873092   159.36451398    33.32329577
 Q    314  39  38     1.537075144552   123.84301640    73.83290115
 Q    315 314  39     0.833366666000    24.72685336   296.04067912
 Q    117 116  69     2.408588798446   127.59101281   196.76127066
 Q    317 117 116     1.574134682929    67.46765005   217.36229843
 Q    317 117 116     0.834326075345    53.05625907   238.18345343
 Q    303 302 215     2.444381312316   157.28017080   255.04098700
 Q    320 303 302     1.559134375222    74.66339364   306.18660900
 Q    321 320 303     0.821340367935    23.24837336   310.65348328
 Q    160 158 146     2.306555874025   147.86911753   347.09400286
 Q    323 160 158     1.533199269502   130.70668558   130.09268992
 Q    323 160 158     0.835583628370   152.69027553   110.82106456
 Q    275 168 167     2.495636191435   136.29881256    61.04225572
 Q    326 275 168     1.446754989623    71.79512839    77.48004878
 Q    327 326 275     0.806783738061    27.43991431    54.22512822
 Q    124 122  67     2.004145703286   105.83197832    32.05850383
 Q    329 124 122     1.621480804697   137.77426551   294.16177654
 Q    330 329 124     0.860987804792    21.82606989   109.77591387
 Q    161  46  44     2.136211600006    88.40097738    56.97478694
 Q    332 161  46     1.534731246831    78.20432929   263.85120291
 Q    332 161  46     0.837197706638    62.56159048   243.01756340
 Q    122  67  65     2.376930794112    46.74867049   296.70050003
 Q    335 122  67     1.569458505345   102.90577836   206.22223899
 Q    335 122  67     0.822982381342   103.81168712   181.03144729
 Q    293 151 149     2.757118060584    79.57474895   197.63851217
 Q    338 293 151     1.501232826713   102.78713786   269.47117619
 Q    339 338 293     0.827828484651    25.64950289   191.21223058
 Q     58  56  27     2.348041737278   135.05402851   161.60173975
 Q    341  58  56     1.541103500742    75.80266644   204.48647939
 Q    341  58  56     0.843208159353    52.17755653   192.81976460
 Q    182 132 131     2.484592521924    87.95114835   110.85137385
 Q    344 182 132     1.521380951636    81.41909070   331.72862558
 Q    344 182 132     0.837854402626    56.54560239   333.41106839
 Q    333 332 161     2.304907807267   136.23125532   111.28965670
 Q    347 333 332     1.480168909280    85.93240195   145.35032344
 Q    347 333 332     0.817985329942    61.43863557   135.80176421
 Q     41  23  15     1.863920599167   100.36957607    10.92478706
 Q    350  41  23     1.554702543897   128.98292761    71.51022028
 Q    350  41  23     0.846049643933   133.79050792   103.21202307
 Q    133 131  57     2.020247509589   104.78328617   181.96318555
 Q    353 133 131     1.549548321286   136.78889874   140.04178225
 Q    354 353 133     0.836301381082    25.23692013   191.81943420
 Q    352 350  41     1.994843352246   115.80545196   112.87410779
 Q    356 352 350     1.550387048450   166.37946336   353.77083181
 Q    357 356 352     0.830602191184    21.86725181   142.21729451
 Q    284 236  39     3.000716581085    74.45268646    26.21829551
 Q    359 284 236     1.528823076749    76.33355370   240.16390795
 Q    359 284 236     0.812526922631    83.63734726   215.08074579
 Q    238 237 236     1.953509662121   117.47084094   133.58618427
 Q    362 238 237     1.580696049214   144.05156188   272.84563379
 Q    362 238 237     0.856737999624   165.67379146   242.96608442
 Q    348 347 333     2.280219287700   163.29078731   190.32752422
 Q    365 348 347     1.512150786132    86.29683090   311.53798207
 Q    366 365 348     0.836241591886    27.07959340   339.78307742
 Q    197 152  48     2.553468229683   131.30975513    88.25649250
 Q    368 197 152     1.535708305636    58.11047654    68.69840932
 Q    369 368 197     0.832225930863    24.25907981    33.95686921
 Q    300 299 207     2.474227152062    81.51160983   121.23268391
 Q    371 300 299     1.412834031300   102.43450033   150.98655076
 Q    371 300 299     0.802059848141    89.00386715   176.26973546
 Q    337 335 122     2.028398382961   122.98421997   206.22778134
 Q    374 337 335     1.532155344604   130.56868331   190.79007991
 Q    375 374 337     0.835344240418    24.97484332   127.96700107
 Q    361 359 284     1.919505144562    92.34075436   197.05966125
 Q    377 361 359     1.593141550522   118.66488322   345.73091935
 Q    378 377 361     0.847879708449    22.09411713   158.44508019
 Q    353 133 131     2.113078323205    77.71942592   231.44140326
 Q    380 353 133     1.427445270404   104.13884413   186.72718248
 Q    380 353 133     0.812711510931   128.05126230   165.67547208
 Q     67  65  21     2.407342933610   135.49197848   289.72715363
 Q    383  67  65     1.556149093114    80.83012523   120.42151893
 Q    383  67  65     0.844570896965    59.46443146   137.26689970
 Q    310 308 160     2.032658357915   134.14048651   159.40308421
 Q    386 310 308     1.688786546607   152.63530960   350.31802277
 Q    387 386 310     0.910000000000    22.00917576   149.67003201
 Q    172 171 170     4.570842373130   114.48078384   117.28571310
 Q    389 172 171     1.549870962371    17.02679376   217.68271053
 Q    389 172 171     0.840178552452     9.02314318    18.22080031
 Q     91  89  26     2.218017132486   113.27858005   261.54429974
 Q    392  91  89     1.566333297865    89.72293317    16.36964053
 Q    393 392  91     0.844570896965    24.47587608   150.21142123
 Q    326 275 168     2.257299271253   134.03129916   137.88470161
 Q    395 326 275     1.543632080517    77.21976785   170.15785147
 Q    395 326 275     0.855628424025    91.32615592   148.35092286
 Q    108 107  52     2.263051037869   124.95502843   334.10626641
 Q    398 108 107     1.568598100216    76.05453163   139.52930915
 Q    398 108 107     0.847702778101    53.85234417   142.51602964
 Q    219 218 194     2.238615643651   177.29849619   160.13706712
 Q    401 219 220     1.551934276959    81.26676391   160.44341743
 Q    402 401 219     0.853053339481    25.47154159    31.89810538
 Q    344 182 132     3.596679023766    94.81435611   248.10968346
 Q    404 344 182     1.600656115473    79.82816141   114.43816526
 Q    405 404 344     0.869310071263    24.13810590    46.62591091
 Q     80  31  29     1.984061490983    98.64947751    45.01070617
 Q    407  80  31     1.514298517466   130.95443142   250.58620814
 Q    407  80  31     0.811726554943   154.20186005   260.21915567
 Q    198 197 152     2.618186395198   121.84337077   179.17793353
 Q    410 198 197     1.607420293514    74.43612624   154.43434240
 Q    411 410 198     0.860813568666    22.77563392   358.39130017
 Q    122  67  65     3.602235417071   131.77576194    22.78720212
 Q    413 122  67     1.534470592745    32.55141003   228.90245460
 Q    414 413 122     0.837376856618    26.23172960   279.55860733
 Q    366 365 348     2.414228655285   105.59935459   170.12345579
 Q    416 366 365     1.542886904475    69.21203507   196.53572735
 Q    417 416 366     0.840476055578    25.25629710    48.38747974
 Q    332 161  46     2.541554642340   116.06990763    69.44941818
 Q    419 332 161     1.457840869231    59.30997252   252.52617114
 Q    419 332 161     0.813265024454    33.92981417   240.60181999
 Q    340 339 338     2.057498481166    99.73820648    99.00575643
 Q    422 340 339     1.508476052180   137.63192127   159.53234740
 Q    422 340 339     0.840178552452   163.47910408   179.15140468
 Q    276 275 168     2.016258911946   142.81912585   189.43935850
 Q    425 276 275     1.440173600647    80.47917534   121.03271369
 Q    426 425 276     0.802807573457    26.84304189    77.11951261
 Q    408 407  80     3.557597503934   132.83436118   249.15427819
 Q    428 408 407     1.627021819153    98.30024632     0.23381814
 Q    428 408 407     0.865158944934   101.15765765   337.37938624
 Q    124 122  67     1.964510117052   115.55371810   125.56709334
 Q    431 124 122     1.571400649103   131.38042605   175.86609104
 Q    432 431 124     0.849705831450    23.07501638   195.26362324
 Q    220 219 218     1.996847515460    84.82386862   254.89811928
 Q    434 220 219     1.450861812855   165.46302139    58.55112713
 Q    435 434 220     0.813019064967    27.19322664   192.79057766
 Q    369 368 197     2.020618717126   116.26528484   240.40104121
 Q    437 369 368     1.561345573536    92.76699232   174.89212782
 Q    438 437 369     0.843563868359    23.74480502   269.97333148
 Q    225 224  61     2.395120038745   113.86703262   124.25928414
 Q    440 225 224     1.625699849296    81.58379030   152.68746782
 Q    441 440 225     0.873441469132    21.95235336    20.38490231
 Q    309 308 160     3.086259872402   115.00772778    51.01950791
 Q    443 309 308     1.454269576110    72.97514818    92.57371109
 Q    443 309 308     0.794795571201    78.57480594    63.50750943
 Q    267 266 245     2.427035228422    76.51867306    78.06356881
 Q    446 267 266     1.506851021170    89.41249020   230.55185833
 Q    446 267 266     0.832225930863    97.11556770   256.05284893
 Q    436 435 434     2.117191535974   132.81660945   112.97177172
 Q    449 436 435     1.476787053031   155.45927756   122.04448456
 Q    449 436 435     0.821401241781   167.20789894    32.16318921
 Q    244 242  68     2.188949519747   128.73431482   171.57784039
 Q    452 244 242     1.476956329754   130.69946340   301.50548351
 Q    453 452 244     0.812219182241    26.82720016   143.54490446
 Q    118 116  69     2.068163436482    81.69892710   356.57011666
 Q    455 118 116     1.504559736268   112.82751215    95.60159038
 Q    455 118 116     0.838272032219   139.10450575    95.64166985
 Q    224  61  59     2.301499511188   133.00445251   359.19501090
 Q    458 224  61     1.510761397442   146.34403043   100.13176458
 Q    458 224  61     0.799562380306   167.70703688   149.62441965
 Q    165 164  41     2.623528158797   168.81880243     9.89830649
 Q    461 165 166     1.490402630164    79.26983788   116.35563054
 Q    462 461 165     0.806783738061    25.34437758    11.36108731
 Q    406 405 404     2.013578903346   118.46907738   196.39337442
 Q    464 406 405     1.523745385555   156.37821559   286.01346323
 Q    465 464 406     0.821340367935    26.24466145   202.54052925
 Q    395 326 275     2.569610865481   125.41270880   260.87672190
 Q    467 395 326     1.486909546677   125.07309843     9.83074768
 Q    467 395 326     0.823468275042   104.13105694    27.78848737
 Q    387 386 310     1.956987480798   128.71808901   281.20422216
 Q    470 387 386     1.469455681537    83.20792662   136.53224235
 Q    470 387 386     0.814493707772    65.29845255   113.17701915
 Q    249 248 223     2.026672149115   168.67947428    92.96108086
 Q    473 249 250     1.470510115572    94.85826284   206.82718125
 Q    473 249 250     0.828794305000    75.95270582   227.01942038
 Q    445 443 309     1.925954308908   100.95123667   285.09588908
 Q    476 445 443     1.524565511875   143.95451356   239.56764846
 Q    476 445 443     0.845813218152   161.12490443   195.18829863
 Q    451 449 450     2.178990591994    98.79293954   253.61927876
 Q    479 451 449     1.564129150678   154.95632820   149.55705452
 Q    480 479 451     0.837496268648    24.18226770   180.10904415
 Q    363 362 238     2.019727704420   144.81566753    26.99355632
 Q    482 363 362     1.470374102057    65.16747951   143.52784391
 Q    483 482 363     0.811295260679    26.38933762    70.49887095
 Q    480 479 451     1.975803633968   174.20158885   352.03418211
 Q    485 480 481     1.528397853963    82.75568844   218.11626442
 Q    486 485 480     0.830481787880    25.33777994   286.79713383
 Q    151 149 135     2.123864402451    97.56505591   242.54271682
 Q    488 151 149     1.590157224931   135.59095413    49.56068644
 Q    489 488 151     0.864580823290    24.28125219   211.38039143
 Q    305 218 194     2.588223328849   107.93441149    83.29072870
 Q    491 305 218     1.414425678500    76.70446238   196.05204173
 Q    492 491 305     0.812957563468    31.55942760    29.78883189
 Q    413 122  67     3.365026002871   125.41957999   180.20118110
 Q    494 413 122     1.633768649473    36.72268357   326.86009620
 Q    495 494 413     0.865852181380    22.34304676   234.18481442
 Q     84  83  70     2.469190150636   146.88347439   212.55922967
 Q    497  84  83     1.639939023257    65.71946446    85.45526626
 Q    498 497  84     0.877496438739    21.05106816    47.71767723
 Q    444 443 309     1.937756434643   145.88945634   142.32767542
 Q    500 444 443     1.662828914832   101.11384308   183.51979016
 Q    501 500 444     0.896771988858    22.69689989    33.16197956
 Q    486 485 480     2.122380738699   114.72537722   145.60894728
 Q    503 486 485     1.564672489692    64.11236680   118.32160690
 Q    503 486 485     0.847171765346    71.40993668   142.32022192
 Q    389 172 171     2.297411586982   143.24223668   163.88044959
 Q    506 389 172     1.583224557667    83.27253870   326.75405485
 Q    506 389 172     0.842674314311    84.01678174   304.80315159
 Q    180 179 105     2.545682619652   141.40559722    56.85971122
 Q    509 180 179     1.541103500742    53.59959129   245.83078779
 Q    509 180 179     0.830301150186    31.26112088   230.08585321
 Q    337 335 122     1.929170806331   126.32133134   334.78551830
 Q    512 337 335     1.483711562265   135.04885034   122.94894395
 Q    512 337 335     0.812157620170   159.21274829   105.93556031
 Q    265 264 263     1.945533345898   104.88017650   143.25784374
 Q    515 265 264     1.546285872664   137.07913314   228.46921972
 Q    516 515 265     0.850705589496    25.95070165   134.72894372
 Q    222 221  74     2.570194545166   151.01501616   320.96609045
 Q    518 222 221     1.577466322937    71.17600169    33.42619952
 Q    518 222 221     0.860290648560    57.47329244    11.00721555
 Q     36  35  37     2.411265228049   155.03760818    22.19370572
 Q    521  36  35     1.494155279748    83.49278232   151.12334930
 Q    521  36  35     0.822009732302    58.06624746   155.05841324
 Q    212  54  53     3.139888533053   113.26102365   314.54720862
 Q    524 212  54     1.521906698849    62.16994978   294.05063782
 Q    524 212  54     0.822556988907    51.61872316   265.21715413
 Q    145 143 144     2.348744345390   112.52818767   191.75367677
 Q    527 145 143     1.541103500742   115.31069171   168.79758329
 Q    527 145 143     0.842140130857   138.36843984   150.56243070
 Q    125  33  32     2.382981325986   118.75052593   350.05705909
 Q    530 125  33     1.523712571320    65.82805350    10.47637911
 Q    531 530 125     0.827163828996    23.52572548    44.05846476
 Q    460 458 459     2.049243762953   116.37525332   168.58568284
 Q    533 460 458     1.680267835793   138.92206384    84.82717284
 Q    534 533 460     0.882836338174    19.43229014   157.19553136
 Q    327 326 275     2.000749859428   138.86807147   179.77671688
 Q    536 327 326     1.597529342454   101.92049144   132.67605403
 Q    536 327 326     0.862844134244    81.86120342   142.32857168
 Q    430 428 408     2.217972046713   117.64994412   287.26121962
 Q    539 430 428     1.591571550387   175.84878381   300.51184534
 Q    539 430 428     0.875328509761   155.68941066    32.28238887
 Q    343 341  58     1.981363167115    94.09825015   246.96356648
 Q    542 343 341     1.582308440223   119.46828330   308.29432823
 Q    543 542 343     0.844156383616    23.52490221   134.75360735
 Q    430 428 408     3.832205631226   104.17132797   197.10275304
 Q    545 430 428     1.527907065237    10.43576159   294.73237919
 Q    545 430 428     0.843563868359    27.38651182   227.46407609
 Q    318 317 117     1.965807722032   151.76295406   304.43749742
 Q    548 318 317     1.467855578727    77.45812454   237.67246749
 Q    549 548 318     0.823528991597    27.82038092    64.15456026
 Q    209 107  52     2.099285592767    75.02364081   102.39531130
 Q    551 209 107     1.669520889357    76.96155425   243.35640537
 Q    551 209 107     0.890730037666    75.12573749   265.64639347
 Q    250 248 223     1.985598146655    99.12443254   238.81378963
 Q    554 250 248     1.564640533797   143.96514331   110.36279007
 Q    555 554 250     0.855160803592    25.28795934   131.42620556
 Q    172 171 170     1.880558427702    92.94406013   192.02217280
 Q    557 172 171     1.642376327155   139.74402604     8.03893165
 Q    557 172 171     0.876641317758   160.83432483     8.85349314
 Q    451 449 450     1.928133812784   123.70666222   129.23529747
 Q    560 451 449     1.522038107276   148.14542108    66.06356662
 Q    560 451 449     0.838212383588   158.15179889    10.99841382
 Q    317 117 116     2.865484252269   140.88688686   255.39807061
 Q    563 317 117     1.484789547377    74.40779203   215.71661279
 Q    563 317 117     0.817985329942    76.41899373   189.47586601
 Q    120 119  98     2.217092690890    93.30359117    78.56432490
 Q    566 120 119     1.504825571287   102.35552502   107.52645360
 Q    566 120 119     0.816578226504   128.36994790   109.41188869
 Q     65  21  20     1.929404053069   150.61357757    46.74074392
 Q    569  65  21     1.594678651014   153.58712270   311.36438719
 Q    569  65  21     0.863191751582   158.90158457   252.03088791
 Q    186 185 147     2.383107215381   147.37852848    63.98787998
 Q    572 186 185     1.518716563418    72.21982018    56.12177304
 Q    572 186 185     0.841605608346    51.49043612    76.41509359
 Q    222 221  74     3.137403384967   120.02770846    93.17151336
 Q    575 222 221     1.578258533954    66.69617537   117.01146200
 Q    576 575 222     0.853287759200    22.90747617   185.79767939
 Q    204 203 183     1.945738934184   123.89078214   139.56858979
 Q    578 204 203     1.552449677123    66.10613486   234.00281655
 Q    578 204 203     0.836958780347    61.31385912   208.75022497
 Q    106 104  86     2.090119613802   104.20403030   249.53524750
 Q    581 106 104     1.503662196107   157.36225321   325.70459756
 Q    581 106 104     0.814984662432   163.63455687    46.14256128
 Q    403 402 401     2.131056076221    87.02025456   137.92305434
 Q    584 403 402     1.510033112220   105.01528726    55.37086187
 Q    584 403 402     0.833846508657   131.61813801    56.35308371
 Q    524 212  54     2.135251741599   173.09328797   343.47298806
 Q    587 524 526     1.562657992012    81.49463436   216.68107902
 Q    588 587 524     0.865621164251    25.79357988   309.34035746
 Q    428 408 407     2.003646675440   104.88680989   149.49310255
 Q    590 428 408     1.561985915429    76.20434526   259.61632098
 Q    590 428 408     0.836958780347    69.07581655   282.38534954
 Q    508 506 389     2.229730925471    83.50312140   187.27086570
 Q    593 508 506     1.488925787271   153.63973717     3.96020778
 Q    594 593 508     0.825651258099    25.73481289   116.24277011
 Q    154 153 152     2.043208261534   121.13626093   202.65222364
 Q    596 154 153     1.612761606686   143.69702803   357.72883095
 Q    596 154 153     0.888594395661   168.25950051   346.32484202
 Q    563 317 117     2.515631133533    90.09061137    12.70411198
 Q    599 563 317     1.449482666333    75.28852699   261.79157445
 Q    600 599 563     0.813080561814    28.34951256   321.16228341
 Q    547 545 430     2.241271960294   116.83211094   257.89876310
 Q    602 547 545     1.492816130674   153.97690873   117.41737105
 Q    603 602 547     0.833186653758    26.53244177   225.38472091
 Q    226 225 224     2.150372060830    94.54226643    95.72036182
 Q    605 226 225     1.453994497926   164.89473445     0.56794934
 Q    605 226 225     0.828975271043   163.95921937   224.43564956
 Q    229 227 101     1.981565038044   115.02878004   214.96948773
 Q    608 229 227     1.500033332963   143.61373343   230.55368476
 Q    609 608 229     0.825166649835    26.01129938   211.19129832
 Q    559 557 172     2.333580939243    97.89513204   176.24932112
 Q    611 559 557     1.539772710500   118.81765729   337.05581640
 Q    612 611 559     0.842970936628    25.31903624   172.58965428
 Q    511 509 180     1.872057691419    93.54460802   242.14351392
 Q    614 511 509     1.631870092869   148.09750621   223.77073321
 Q    614 511 509     0.880738326633   151.45724579   270.26561379
 Q    155 152  48     2.262763796776    56.16994858   356.46976378
 Q    617 155 152     1.470306090581    65.38006558   152.79952907
 Q    618 617 155     0.827163828996    27.71029275    64.05128988
 Q    240 239 131     2.516743928174   148.95753179   209.79418197
 Q    620 240 239     1.524926227724   129.16854926    82.93990860
 Q    620 240 239     0.824984848346   151.07114091   100.83878537
 Q    216 215  87     2.077907601411   144.89339761   245.50398287
 Q    623 216 215     1.550354798103    77.22402216   147.55950059
 Q    624 623 216     0.851704173995    25.46096729   312.40388753
 Q     86  29   6     2.006863224039   111.73776789    87.46211053
 Q    626  86  29     1.523450032000   122.25111995   290.66944898
 Q    627 626  86     0.831564790019    26.48431256   144.37175462
 Q    177 176 111     2.427611995357   168.96226987   105.36093786
 Q    629 177 178     1.627421273057    64.72859749   219.28105132
 Q    630 629 177     0.875556965594    22.26090294   311.62495624
 Q    196 194  33     1.888782676752    97.83275761   258.92807450
 Q    632 196 194     1.586757700470   136.34534993   271.93847177
 Q    632 196 194     0.858836422143   158.95938252   257.14833823
 Q    616 614 511     2.161943570031   112.97405682    28.84765050
 Q    635 616 614     1.499799986665   124.70689650   193.91322718
 Q    636 635 616     0.837973746605    27.57779909   203.45381517
 Q    309 308 160     2.527310823781   119.53273661   254.59547102
 Q    638 309 308     1.561217473640    52.77184204   327.06807127
 Q    638 309 308     0.853111950450    78.06448972   327.91930341

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.006049100126     0.00000000     0.00000000
 H      1   2   0     2.130702878882   107.88075321     0.00000000
 C      1   2   3     2.919305789278   111.87472882   232.34136527
 H      4   1   2     2.163055519670   110.01774988   192.95321389
 H      4   1   2     2.142236087167   103.74500131   305.15671793
 C      4   1   2     2.908275627208   110.08857889    60.34154669
 H      7   4   1     2.168826096119   108.29308378    58.09597375
 H      7   4   1     2.117589702053   111.51230922   302.82175894
 C      7   4   1     2.837548227362   107.52077505   177.72674353
 H     10   7   4     2.050418167380   107.99385463    69.49579474
 H     10   7   4     2.110241190468   103.89961313   310.15056252
 O     10   7   4     2.712464734072   110.02095795   200.30798466
 H     13  10   7     1.807234329598   108.57178719   258.26997953
 O      1   2   3     2.741991969139   107.71533886   110.50546112
 H     15   1   2     1.831475149749   109.55518721    40.50582072
 O     15   1   2     5.667823936232   145.20674448   290.61782581
 H     17  15   1     1.841004524652    11.77178531    34.41806794
 H     17  15   1     1.819934795202   113.45475470   315.27914833
 O      8   7   4     4.336664154065   135.03761340    52.29043323
 H     20   8   7     1.847201254574   163.45997594   211.29673289
 H     20   8   7     1.832254915681    66.49565164   106.26951176
 O     15   1   2     5.385686328483   117.75521826   189.32255809
 H     23  15   1     1.860972515223    96.00058612   315.67503353
 H     23  15   1     1.900467048029     8.01260721   124.25895695
 O     14  13  10     4.600503245627   123.35183122    58.80387521
 H     26  14  13     1.852510008512    65.16926225    64.14385779
 H     26  14  13     1.804465832446    67.72397626   204.08661574
 O      6   4   1     5.934131232965   130.17037184   205.06624015
 H     29   6   4     1.842749461142    86.54010535   109.47702098
 H     29   6   4     1.793647772969    41.64776344   232.69452007
 O     14  13  10     3.709162234839   158.95366409   250.30973908
 H     32  14  13     1.826398556414   123.74883552   233.01099175
 H     32  14  13     1.833521328034    69.86713926   328.52029572
 O     28  26  14     5.364293117621   113.72505840   120.78707040
 H     35  28  26     1.803179013893   165.03606001    69.80133692
 H     35  28  26     1.832449805318    60.05074583    55.91645526
 O     16  15   1     4.099050777747   151.70615085    44.96708139
 H     38  16  15     1.809110539827   100.39539471   188.16320120
 H     38  16  15     1.800106734356    96.92700263    87.50093398
 O     23  15   1     5.564978768110   107.10270428   196.46758911
 H     41  23  15     1.750522995398     5.03643206    95.38807959
 H     41  23  15     1.885280047202   101.29052726   124.16274577
 O     17  15   1     5.527731585838   120.26371131   158.07427663
 H     44  17  15     1.875023561419    21.05587091   246.80125436
 H     44  17  15     1.806641437353   124.63987739   214.11539505
 O     12  10   7     4.313628468691   160.35685448   298.57987356
 H     47  12  10     1.797625264877    68.52633506   287.19951324
 H     47  12  10     1.789362108287   104.79367363    27.48502697
 O     30  29   6     4.270153895107   167.43249092   325.52060264
 H     50  30  29     1.852510008512    73.17712810   296.12412279
 H     50  30  29     1.842458753156    92.73430304   186.19401540
 O      2   1   3     5.039903496239   153.40437570   353.99627131
 H     53   2   1     1.920653535036    71.82070898   305.42446395
 H     53   2   1     1.855399290239    52.71690276   178.61318559
 O     27  26  14     4.438443342766   154.20259054   246.85190955
 H     56  27  26     1.776040988243    94.66163636   223.70690614
 H     56  27  26     1.874737858053    91.58868323   327.06378677
 O     21  20   8     4.057150030666   144.19396111   308.16171802
 H     59  21  20     1.827180488830    94.90508837   328.40069434
 H     59  21  20     1.864710662643    98.43331602   225.51096022
 O     22  20   8     3.893019300111   163.28032232   181.89815039
 H     62  22  20     1.905158871315    94.17482977    56.26666759
 H     62  22  20     1.787365274602    77.20871329   167.16552466
 O     21  20   8     5.281438026809    85.73020555     9.80289949
 H     65  21  20     1.789362108287    29.64452669   353.37807353
 H     65  21  20     1.888402862320    79.92655987   138.04827401
 O     19  17  15     3.717817054651   150.93995800   249.76924721
 H     68  19  17     1.818560740800   101.26655865   274.23162726
 H     68  19  17     1.803872030258    88.01041953    25.34781784
 O     55  53   2     3.922308571319   170.54359709   234.72938991
 H     71  55  53     1.819934795202    95.58380277   308.35981366
 H     71  55  53     1.738650742681   109.23101263   196.00479453
 O     51  50  30     3.282035960711   171.04029147   301.10497537
 H     74  51  50     1.813447995037   108.02058154    41.04679710
 H     74  51  50     1.896705233081   106.31862304   145.78462247
 O     76  74  51     3.287580403425   161.84396440    70.68264078
 H     77  76  74     1.861739926602   110.01050331    58.65138584
 H     77  76  74     1.813940231411   110.97229203   178.56065849
 O     31  29   6     3.242629084152   168.18879416   193.20468638
 H     80  31  29     1.805158354790   105.20856396   304.26008027
 H     80  31  29     1.831475149749   145.41808495   147.63321928
 O     70  68  19     3.440443516324   147.73873377   115.06732718
 H     83  70  68     1.909465166823   118.13942778   135.19765662
 H     83  70  68     1.793647772969   118.35862949   253.77954035
 O     29   6   4     5.135815346951   126.20568717   252.23236714
 H     86  29   6     1.792153937636    32.66853318   260.20231289
 H     86  29   6     1.718404356881   125.87594600   327.42327575
 O     26  14  13     5.607553346071   163.05440073    84.21412782
 H     89  26  14     1.821797925683     9.80935037   334.22985284
 H     89  26  14     1.839355009106   112.94729908   272.35677951
 O     11  10   7     5.203305233394   102.06746976   214.54507645
 H     92  11  10     1.920002670895    64.87136995   140.52268096
 H     92  11  10     1.833326552305    97.82303632   240.76643972
 Q     67  65  21    10.743371457469   131.32310405   138.63845068
 Q     95  67  65     3.074451427682    81.29662810    46.83433246
 Q     96  95  67     1.626043180008    21.84427762   242.63191211
 Q     53   2   1     4.580588563943   156.56715667   147.27106685
 Q     98  53   2     2.805463768103   147.07015069   287.90758605
 Q     98  53   2     1.569041782531   127.57916904   315.64341020
 Q     65  21  20     4.142683129335   102.98619969   275.56552122
 Q    101  65  21     2.854987836357   114.72915447    58.68319119
 Q    101  65  21     1.537312826057   136.41954399    41.58216594
 Q     86  29   6     9.339951104956    98.59512180   162.82563671
 Q    104  86  29     2.896833670992    70.50720503   346.25395981
 Q    104  86  29     1.536499586644    83.81449521   324.62648915
 Q     52  50  30     7.462145427495   170.03122904    40.28213803
 Q    107  52  50     2.927917059252   119.75151770     4.86970486
 Q    107  52  50     1.604042465932   144.38900227     5.99339273
 Q     34  32  14    13.257758844389   103.28479613   161.58413547
 Q    110  34  32     3.092114011392   100.11599483   191.22189196
 Q    110  34  32     1.669174887400   114.07081767   209.59856628
 Q     43  41  23     8.886717183499   146.50342225   173.68251392
 Q    113  43  41     2.864976890574    14.16887282    78.35078019
 Q    114 113  43     1.568358848099    24.95327453   343.95083708
 Q     69  68  19     5.804874506009   151.09265146   228.96449436
 Q    116  69  68     2.944639636618    54.23775998    45.15142765
 Q    116  69  68     1.617013819171    32.63196625    28.05566284
 Q     98  53   2     6.281342788427   109.60188749   137.68923977
 Q    119  98  53     2.829482340001    50.52861449   181.39359714
 Q    120 119  98     1.539518024706    26.00670728   352.44029680
 Q     67  65  21     6.960787681260    85.54217062   185.71756374
 Q    122  67  65     2.792322155124    94.70022380   143.24479140
 Q    122  67  65     1.514848599637    97.80710737   169.09867104
 Q     33  32  14     7.520777641770   117.66646446   202.41790263
 Q    125  33  32     3.159235537379   105.09327312   154.53584358
 Q    125  33  32     1.675047957960    94.28692407   172.68672521
 Q     46  44  17     4.295834247658   136.55120647    78.82054420
 Q    128  46  44     3.085871280359    96.64869751   174.31969967
 Q    129 128  46     1.668318900222    23.55749607    11.43174279
 Q     57  56  27     9.106225345115   146.52307974   252.25216005
 Q    131  57  56     3.044864297914    63.15616808    60.01999139
 Q    131  57  56     1.615909225955    72.71973103    82.98741340
 Q    111 110  34     9.643030086072   132.25216524     5.93858955
 Q    134 111 110     2.920345373681   103.68521950    63.06893390
 Q    135 134 111     1.591638593574    26.98478962   237.90297248
 Q     67  65  21     5.756224918718   109.22896190   105.94747563
 Q    137  67  65     2.807881229791    72.25171683   270.99683048
 Q    138 137  67     1.578119334594    28.06969597   183.41182902
 Q     95  67  65     4.861777279601    71.98233338   214.56507345
 Q    140  95  67     3.044512432853    77.78475668    35.69721797
 Q    141 140  95     1.633274456831    22.86861178     2.10462913
 Q     46  44  17     8.825830312861   114.44302981   261.41148321
 Q    143  46  44     3.082397633300    22.08170073    66.07148770
 Q    143  46  44     1.643627259301     2.08864225   118.22609859
 Q    117 116  69    10.726888539806   101.77544594   109.99382051
 Q    146 117 116     3.082861012382    28.09674125   252.57137605
 Q    146 117 116     1.631962062519    13.09848933   306.74815814
 Q    135 134 111     5.773631366833   105.04485842   277.75809431
 Q    149 135 134     2.872259396782    49.68661195   337.10799273
 Q    149 135 134     1.573360150061    75.11606118   342.32984114
 Q     48  47  12     7.119027497524    88.20262755   217.51848760
 Q    152  48  47     3.001394379105    53.89266272    18.77516332
 Q    153 152  48     1.615356646099    23.52788221    70.47366064
 Q    152  48  47     6.041865541736   151.35836161    58.07751144
 Q    155 152  48     2.991801142232   127.61799876   138.91937275
 Q    156 155 152     1.605600113141    22.37291802    64.30787992
 Q    146 117 116     6.910664137050   129.47666351   226.82850455
 Q    158 146 117     2.696288902266   123.52102269     9.11344850
 Q    158 146 117     1.525888033087    95.45282261    11.46054735
 Q     46  44  17     8.851042289250    88.02143740   189.99433342
 Q    161  46  44     2.857800786903   115.26282917   241.99865957
 Q    162 161  46     1.577440330187    25.30934135   327.62247769
 Q     41  23  15     4.275419243203   106.71103046   271.40237774
 Q    164  41  23     2.642442643304    65.62807997   245.51165151
 Q    165 164  41     1.491208264826    28.95547930   180.62412412
 Q    126 125  33     7.001377945595    96.84482587   218.35364705
 Q    167 126 125     2.862545271357    76.33990987    62.02696618
 Q    168 167 126     1.583089801498    25.46609479   103.95895527
 Q     89  26  14     8.559040931650   146.14432739    94.48764475
 Q    170  89  26     2.810042458957   124.61601117    32.88876225
 Q    171 170  89     1.561284366883    26.19342178    19.66931193
 Q    104  86  29     5.077494033392   109.92238490   109.71035147
 Q    173 104  86     2.703431401938    51.29889865    19.93366573
 Q    173 104  86     1.551993314707    35.96688069    58.02691334
 Q    111 110  34     4.655097828283   147.45754666   271.43814298
 Q    176 111 110     3.179067577727    58.28228743    85.75517338
 Q    177 176 111     1.662099809471    20.51629147    36.88785756
 Q    105 104  86     6.972858975955   116.27550393   210.12366276
 Q    179 105 104     3.032819111496    82.87029260    87.86036451
 Q    179 105 104     1.633930258687   107.00777561    85.28467912
 Q    132 131  57    11.007147817632    87.00235409   249.82344207
 Q    182 132 131     2.898497402538    55.66263837   306.26602616
 Q    182 132 131     1.598467049459    82.28412462   301.00571434
 Q    147 146 117     4.054068193470   143.40201347   198.17137667
 Q    185 147 146     2.963799140570    72.82422547   212.49015217
 Q    186 185 147     1.630977073759    25.16995908   288.14160577
 Q    132 131  57    11.244140454467   108.23492080   134.04601129
 Q    188 132 131     3.020134743441    44.88645762   104.00847199
 Q    188 132 131     1.633165130919    46.18637940    70.43271205
 Q    135 134 111     5.545404479338    99.40166094   112.63184722
 Q    191 135 134     3.003891924045    47.52993338    77.42351974
 Q    192 191 135     1.618117658346    24.27235957   177.83903761
 Q     33  32  14     4.170818655670   175.94545312   321.05875266
 Q    194  33  32     2.998716129788    86.36908593   225.55282691
 Q    194  33  32     1.625384195916    63.76767086   219.26265400
 Q    152  48  47     5.546016215510    94.76487108   251.73184634
 Q    197 152  48     2.883798857206    69.19458517   286.53275928
 Q    197 152  48     1.580267590459    49.47206688   303.28418594
 Q    137  67  65     5.237849072171   136.69473865    50.92321511
 Q    200 137  67     2.689326618959    77.11227745    77.85662869
 Q    201 200 137     1.501589275860    28.86861124   266.70884659
 Q    183 182 132     4.589739820117   118.25408838    25.54626040
 Q    203 183 182     2.917409122877    55.65579017   280.82022977
 Q    204 203 183     1.582977009663    23.00229058   311.38171728
 Q    110  34  32     5.598247889749    57.90771318   101.61643700
 Q    206 110  34     2.690720516822   103.44678742   338.10261199
 Q    206 110  34     1.511426541955    81.06752764   356.70340956
 Q    107  52  50     6.991833472792    67.44435259   130.31530318
 Q    209 107  52     2.864789916219    75.75817801   281.18697136
 Q    209 107  52     1.585006034648    81.80038941   254.80300409
 Q     54  53   2     4.032562220048   161.24483147   223.05560248
 Q    212  54  53     2.821456678498    82.25083304   195.01497029
 Q    212  54  53     1.559224473103    58.30810927   206.80698224
 Q     87  86  29     6.933698501320   107.32454131   193.48650012
 Q    215  87  86     2.966930212007    91.03244980   341.45492167
 Q    215  87  86     1.591077584570    95.65662117     4.75936514
 Q    194  33  32     4.561643886403   171.80801236    40.25471913
 Q    218 194 196     2.822342516324    84.48956278   181.79872745
 Q    219 218 194     1.558766349257    26.30275561   301.84755338
 Q     74  51  50     3.629750225429   122.42231888   249.08613827
 Q    221  74  51     2.980080737728   153.63152374   121.00384734
 Q    222 221  74     1.559338983034    22.93622092   185.23822002
 Q     61  59  21     6.404303893251   107.87035973   285.63490838
 Q    224  61  59     3.074916004229   114.60471553    98.59958294
 Q    225 224  61     1.637859555564    23.16476390   313.55073746
 Q    101  65  21     9.923995344354   125.68999958   170.35378991
 Q    227 101  65     2.939359509357    63.74083816   290.12551083
 Q    227 101  65     1.574494594040    57.86825651   261.79644468
 Q    217 215  87     4.104231103434   129.46952747    67.74085191
 Q    230 217 215     2.894675558742   136.87619809   155.85261110
 Q    230 217 215     1.566536234063   161.00652687   154.65574519
 Q     52  50  30     4.318220627279   142.99497406   297.53509105
 Q    233  52  50     2.793792488210    66.28350743   232.21366755
 Q    234 233  52     1.551072660131    27.16680855   314.47138755
 Q     39  38  16     6.682740675913   118.00588675   154.00134735
 Q    236  39  38     2.921201224220    66.63487181    14.08025258
 Q    237 236  39     1.583879119444    26.01183349    21.94597914
 Q    131  57  56     3.949934477772   114.20195965   272.96027748
 Q    239 131  57     2.866783680647    99.18219844    49.83407076
 Q    239 131  57     1.552108358132    73.93430800    46.97262638
 Q     68  19  17     5.934040964688   135.16373114   124.25943924
 Q    242  68  19     2.699994779200    27.38494452   110.24358976
 Q    242  68  19     1.495751361543    51.02284289    86.93037861
 Q    110  34  32     6.531731156214    75.61970009   306.15122739
 Q    245 110  34     2.792322155124   135.99961149   201.74054047
 Q    245 110  34     1.523194288441   127.24308905   170.42569834
 Q    223 222 221     3.686128686098   122.82015361   227.90448796
 Q    248 223 222     3.172489433375   140.18616375    45.18962236
 Q    248 223 222     1.662422057151   159.67062669    41.45598218
 Q    119  98  53     3.985664929303   167.61278541   159.07584125
 Q    251 119 121     2.604670617056    78.70863510   186.05807648
 Q    251 119 121     1.490968771005    64.40079934   158.08618737
 Q     60  59  21     4.159544356373   158.17239499    94.92816896
 Q    254  60  59     2.988755868897    75.33065004   229.12008520
 Q    255 254  60     1.620543457901    22.77994968   300.06643085
 Q    200 137  67     5.240848049088    84.80293784   236.69661995
 Q    257 200 137     2.965485512906    48.42954162   349.27457177
 Q    257 200 137     1.600587995533    32.64625564   320.25461995
 Q     32  14  13     5.996539044617   139.00059426    32.17879242
 Q    260  32  14     3.199446424727    26.91171441   113.73223511
 Q    261 260  32     1.689060010074    19.60069898   201.04094876
 Q     75  74  51     4.573215331280   160.08660263   171.02870574
 Q    263  75  74     3.009592815318    63.36579213    78.69327123
 Q    264 263  75     1.626811657400    22.33205057    51.35509361
 Q    245 110  34     5.102155575722    76.24894708   281.62137481
 Q    266 245 110     3.050956844544    60.47280937   334.50071368
 Q    267 266 245     1.605488902743    21.35296241   212.47241087
 Q    239 131  57     5.657923358926   106.45012577   316.82890607
 Q    269 239 131     2.778732884417    67.66316618   200.79195994
 Q    269 239 131     1.545075033689    91.36465651   216.00378508
 Q    103 101  65     4.103230373890   121.30450130   165.41455068
 Q    272 103 101     2.969997864260   132.04137151   305.08031555
 Q    272 103 101     1.623625597407   147.57926139   274.81272722
 Q    168 167 126     7.457717457852   114.99535798   248.21114558
 Q    275 168 167     3.119708347391    29.37418259   153.45089931
 Q    275 168 167     1.679731629414     6.42129505   168.99305814
 Q    132 131  57     4.881971322151   164.51468446   289.78372471
 Q    278 132 131     3.008465371377    78.22648209    20.20866206
 Q    278 132 131     1.601814628098    56.87715439    14.56859165
 Q    227 101  65     4.744718115088   127.00718252     6.84828161
 Q    281 227 101     2.885841361347    58.92686029    52.60685118
 Q    282 281 227     1.572679090878    25.34296788    64.25171217
 Q    236  39  38     8.526267571418   128.09663000   131.23885605
 Q    284 236  39     3.014749936281    76.83247363   149.96333374
 Q    284 236  39     1.640256158790    53.47794004   155.40247724
 Q    222 221  74     3.789548816539   125.71126832   191.86395193
 Q    287 222 221     2.991383347092   171.73106218   253.63476174
 Q    287 222 221     1.608044796022   149.68521942   217.08858348
 Q    224  61  59     4.358472155387   110.83867094   240.51277671
 Q    290 224  61     2.792258210036    83.24763928    18.42816406
 Q    290 224  61     1.571202449898    55.76305612    13.80432473
 Q    151 149 135     4.595649225328   110.26779670   135.38960677
 Q    293 151 149     2.967531962386   171.23934319   297.69783281
 Q    294 293 151     1.605043984098    23.40907379   147.68059903
 Q    266 245 110     4.324377209760    86.39022568   124.90468907
 Q    296 266 245     3.051483512268    80.18358100   102.91819275
 Q    297 296 266     1.637205327635    23.08188152   311.25728276
 Q    207 206 110     6.434011041667    89.54497498   276.77576045
 Q    299 207 206     2.929136465851    31.67950569   215.13225742
 Q    299 207 206     1.611483281664     8.07959829   187.34023050
 Q    215  87  86     4.359537165563    71.60962981   215.36418002
 Q    302 215  87     2.709237294104    65.47078942   188.44002142
 Q    303 302 215     1.520965422717    28.06701777    58.76748261
 Q    218 194 196     4.373236212552   104.85300314    14.36665490
 Q    305 218 194     3.024860721989    67.61695247   218.96708060
 Q    306 305 218     1.607711649070    22.42802243    44.52098076
 Q    160 158 146     3.449358477258   113.96244960    78.64331477
 Q    308 160 158     2.886398157087   132.23678088    41.46304896
 Q    308 160 158     1.578571841939   155.50148766    51.56533903
 Q    166 165 164     6.401041079249    99.91178833   214.18513943
 Q    311 166 165     2.985169217097    26.93463784   208.35417287
 Q    312 311 166     1.616351153825    24.09849042   153.83295565
 Q     39  38  16     4.140268777127   159.36451398    33.32329577
 Q    314  39  38     2.904651070461   123.84301640    73.83290115
 Q    315 314  39     1.574834767879    24.72685336   296.04067912
 Q    117 116  69     4.551573198294   127.59101281   196.76127066
 Q    317 117 116     2.974683448643    67.46765005   217.36229843
 Q    317 117 116     1.576647788791    53.05625907   238.18345343
 Q    303 302 215     4.619211247152   157.28017080   255.04098700
 Q    320 303 302     2.946336975153    74.66339364   306.18660900
 Q    321 320 303     1.552108358132    23.24837336   310.65348328
 Q    160 158 146     4.358758914495   147.86911753   347.09400286
 Q    323 160 158     2.897326728086   130.70668558   130.09268992
 Q    323 160 158     1.579024219608   152.69027553   110.82106456
 Q    275 168 167     4.716068931714   136.29881256    61.04225572
 Q    326 275 168     2.733970713272    71.79512839    77.48004878
 Q    327 326 275     1.524600314237    27.43991431    54.22512822
 Q    124 122  67     3.787286511686   105.83197832    32.05850383
 Q    329 124 122     3.064154652287   137.77426551   294.16177654
 Q    330 329 124     1.627031155702    21.82606989   109.77591387
 Q    161  46  44     4.036854888117    88.40097738    56.97478694
 Q    332 161  46     2.900221745682    78.20432929   263.85120291
 Q    332 161  46     1.582074385493    62.56159048   243.01756340
 Q    122  67  65     4.491748240156    46.74867049   296.70050003
 Q    335 122  67     2.965846753656   102.90577836   206.22223899
 Q    335 122  67     1.555211313779   103.81168712   181.03144729
 Q    293 151 149     5.210198053392    79.57474895   197.63851217
 Q    338 293 151     2.836918905740   102.78713786   269.47117619
 Q    339 338 293     1.564369121850    25.64950289   191.21223058
 Q     58  56  27     4.437155834472   135.05402851   161.60173975
 Q    341  58  56     2.912263560430    75.80266644   204.48647939
 Q    341  58  56     1.593432495066    52.17755653   192.81976460
 Q    182 132 131     4.695199420825    87.95114835   110.85137385
 Q    344 182 132     2.874993343956    81.41909070   331.72862558
 Q    344 182 132     1.583315361064    56.54560239   333.41106839
 Q    333 332 161     4.355644519671   136.23125532   111.28965670
 Q    347 333 332     2.797113870485    85.93240195   145.35032344
 Q    347 333 332     1.545768255155    61.43863557   135.80176421
 Q     41  23  15     3.522299467801   100.36957607    10.92478706
 Q    350  41  23     2.937962027676   128.98292761    71.51022028
 Q    350  41  23     1.598802122736   133.79050792   103.21202307
 Q    133 131  57     3.817714515859   104.78328617   181.96318555
 Q    353 133 131     2.928221958508   136.78889874   140.04178225
 Q    354 353 133     1.580380575665    25.23692013   191.81943420
 Q    352 350  41     3.769707615818   115.80545196   112.87410779
 Q    356 352 350     2.929806923148   166.37946336   353.77083181
 Q    357 356 352     1.569610667573    21.86725181   142.21729451
 Q    284 236  39     5.670532543768    74.45268646    26.21829551
 Q    359 284 236     2.889056922274    76.33355370   240.16390795
 Q    359 284 236     1.535453360210    83.63734726   215.08074579
 Q    238 237 236     3.691598261378   117.47084094   133.58618427
 Q    362 238 237     2.987082633985   144.05156188   272.84563379
 Q    362 238 237     1.619000187813   165.67379146   242.96608442
 Q    348 347 333     4.308989979038   163.29078731   190.32752422
 Q    365 348 347     2.857550858983    86.29683090   311.53798207
 Q    366 365 348     1.580267590459    27.07959340   339.78307742
 Q    197 152  48     4.825355645769   131.30975513    88.25649250
 Q    368 197 152     2.902068119241    58.11047654    68.69840932
 Q    369 368 197     1.572679090878    24.25907981    33.95686921
 Q    300 299 207     4.675611710509    81.51160983   121.23268391
 Q    371 300 299     2.669869391841   102.43450033   150.98655076
 Q    371 300 299     1.515673456001    89.00386715   176.26973546
 Q    337 335 122     3.833117434286   122.98421997   206.22778134
 Q    374 337 335     2.895353995926   130.56868331   190.79007991
 Q    375 374 337     1.578571841939    24.97484332   127.96700107
 Q    361 359 284     3.627339035875    92.34075436   197.05966125
 Q    377 361 359     3.010601223057   118.66488322   345.73091935
 Q    378 377 361     1.602260443478    22.09411713   158.44508019
 Q    353 133 131     3.993139330383    77.71942592   231.44140326
 Q    380 353 133     2.697480632226   104.13884413   186.72718248
 Q    380 353 133     1.535802181545   128.05126230   165.67547208
 Q     67  65  21     4.549218854953   135.49197848   289.72715363
 Q    383  67  65     2.940695609536    80.83012523   120.42151893
 Q    383  67  65     1.596007695944    59.46443146   137.26689970
 Q    310 308 160     3.841167620285   134.14048651   159.40308421
 Q    386 310 308     3.191344071737   152.63530960   350.31802277
 Q    387 386 310     1.719650781868    22.00917576   149.67003201
 Q    172 171 170     8.637640286538   114.48078384   117.28571310
 Q    389 172 171     2.928831661798    17.02679376   217.68271053
 Q    389 172 171     1.587707367728     9.02314318    18.22080031
 Q     91  89  26     4.191444940743   113.27858005   261.54429974
 Q    392  91  89     2.959940967406    89.72293317    16.36964053
 Q    393 392  91     1.596007695944    24.47587608   150.21142123
 Q    326 275 168     4.265677424968   134.03129916   137.88470161
 Q    395 326 275     2.917041883711    77.21976785   170.15785147
 Q    395 326 275     1.616903393806    91.32615592   148.35092286
 Q    108 107  52     4.276546688659   124.95502843   334.10626641
 Q    398 108 107     2.964220823597    76.05453163   139.52930915
 Q    398 108 107     1.601926093575    53.85234417   142.51602964
 Q    219 218 194     4.230370485613   177.29849619   160.13706712
 Q    401 219 220     2.932730761297    81.26676391   160.44341743
 Q    402 401 219     1.612037189246    25.47154159    31.89810538
 Q    344 182 132     6.796738346537    94.81435611   248.10968346
 Q    404 344 182     3.024801692830    79.82816141   114.43816526
 Q    405 404 344     1.642757960147    24.13810590    46.62591091
 Q     80  31  29     3.749332850817    98.64947751    45.01070617
 Q    407  80  31     2.861609483014   130.95443142   250.58620814
 Q    407  80  31     1.533940884474   154.20186005   260.21915567
 Q    198 197 152     4.947655254483   121.84337077   179.17793353
 Q    410 198 197     3.037584136848    74.43612624   154.43434240
 Q    411 410 198     1.626701897143    22.77563392   358.39130017
 Q    122  67  65     6.807238408176   131.77576194    22.78720212
 Q    413 122  67     2.899729180844    32.55141003   228.90245460
 Q    414 413 122     1.582412929892    26.23172960   279.55860733
 Q    366 365 348     4.562230983154   105.59935459   170.12345579
 Q    416 366 365     2.915633705071    69.21203507   196.53572735
 Q    417 416 366     1.588269567161    25.25629710    48.38747974
 Q    332 161  46     4.802842228419   116.06990763    69.44941818
 Q    419 332 161     2.754919989684    59.30997252   252.52617114
 Q    419 332 161     1.536848170515    33.92981417   240.60181999
 Q    340 339 338     3.888108650362    99.73820648    99.00575643
 Q    422 340 339     2.850606618199   137.63192127   159.53234740
 Q    422 340 339     1.587707367728   163.47910408   179.15140468
 Q    276 275 168     3.810177158655   142.81912585   189.43935850
 Q    425 276 275     2.721533690526    80.47917534   121.03271369
 Q    426 425 276     1.517086452072    26.84304189    77.11951261
 Q    408 407  80     6.722884977158   132.83436118   249.15427819
 Q    428 408 407     3.074625652114    98.30024632     0.23381814
 Q    428 408 407     1.634913468238   101.15765765   337.37938624
 Q    124 122  67     3.712386108546   115.55371810   125.56709334
 Q    431 124 122     2.969516873470   131.38042605   175.86609104
 Q    432 431 124     1.605711315836    23.07501638   195.26362324
 Q    220 219 218     3.773494935421    84.82386862   254.89811928
 Q    434 220 219     2.741731484460   165.46302139    58.55112713
 Q    435 434 220     1.536383374445    27.19322664   192.79057766
 Q    369 368 197     3.818415996443   116.26528484   240.40104121
 Q    437 369 368     2.950515534393    92.76699232   174.89212782
 Q    438 437 369     1.594104687669    23.74480502   269.97333148
 Q    225 224  61     4.526120931096   113.86703262   124.25928414
 Q    440 225 224     3.072127491126    81.58379030   152.68746782
 Q    441 440 225     1.650565170670    21.95235336    20.38490231
 Q    309 308 160     5.832185936951   115.00772778    51.01950791
 Q    443 309 308     2.748171223742    72.97514818    92.57371109
 Q    443 309 308     1.501945962023    78.57480594    63.50750943
 Q    267 266 245     4.586431899096    76.51867306    78.06356881
 Q    446 267 266     2.847535754630    89.41249020   230.55185833
 Q    446 267 266     1.572679090878    97.11556770   256.05284893
 Q    436 435 434     4.000912176047   132.81660945   112.97177172
 Q    449 436 435     2.790723088349   155.45927756   122.04448456
 Q    449 436 435     1.552223393030   167.20789894    32.16318921
 Q    244 242  68     4.136515113300   128.73431482   171.57784039
 Q    452 244 242     2.791042974996   130.69946340   301.50548351
 Q    453 452 244     1.534871815153    26.82720016   143.54490446
 Q    118 116  69     3.908262495140    81.69892710   356.57011666
 Q    455 118 116     2.843205853672   112.82751215    95.60159038
 Q    455 118 116     1.584104566619   139.10450575    95.64166985
 Q    224  61  59     4.349203773500   133.00445251   359.19501090
 Q    458 224  61     2.854925294865   146.34403043   100.13176458
 Q    458 224  61     1.510953925764   167.70703688   149.62441965
 Q    165 164  41     4.957749724757   168.81880243     9.89830649
 Q    461 165 166     2.816452800286    79.26983788   116.35563054
 Q    462 461 165     1.524600314237    25.34437758    11.36108731
 Q    406 405 404     3.805112676365   118.46907738   196.39337442
 Q    464 406 405     2.879461476525   156.37821559   286.01346323
 Q    465 464 406     1.552108358132    26.24466145   202.54052925
 Q    395 326 275     4.855860806508   125.41270880   260.87672190
 Q    467 395 326     2.809851829133   125.07309843     9.83074768
 Q    467 395 326     1.556129519801   104.13105694    27.78848737
 Q    387 386 310     3.698170386221   128.71808901   281.20422216
 Q    470 387 386     2.776868804039    83.20792662   136.53224235
 Q    470 387 386     1.539170045491    65.29845255   113.17701915
 Q    249 248 223     3.829855325074   168.67947428    92.96108086
 Q    473 249 250     2.778861395592    94.85826284   206.82718125
 Q    473 249 250     1.566194257803    75.95270582   227.01942038
 Q    445 443 309     3.639526190281   100.95123667   285.09588908
 Q    476 445 443     2.881011290666   143.95451356   239.56764846
 Q    476 445 443     1.598355342757   161.12490443   195.18829863
 Q    451 449 450     4.117695467260    98.79293954   253.61927876
 Q    479 451 449     2.955775732864   154.95632820   149.55705452
 Q    480 479 451     1.582638585926    24.18226770   180.10904415
 Q    363 362 238     3.816732226446   144.81566753    26.99355632
 Q    482 363 362     2.778604367298    65.16747951   143.52784391
 Q    483 482 363     1.533125856431    26.38933762    70.49887095
 Q    480 479 451     3.733727762605   174.20158885   352.03418211
 Q    485 480 481     2.888253367664    82.75568844   218.11626442
 Q    486 485 480     1.569383138302    25.33777994   286.79713383
 Q    151 149 135     4.013522066217    97.56505591   242.54271682
 Q    488 151 149     3.004961664996   135.59095413    49.56068644
 Q    489 488 151     1.633820976657    24.28125219   211.38039143
 Q    305 218 194     4.891033264951   107.93441149    83.29072870
 Q    491 305 218     2.672877169151    76.70446238   196.05204173
 Q    492 491 305     1.536267153455    31.55942760    29.78883189
 Q    413 122  67     6.358977578950   125.41957999   180.20118110
 Q    494 413 122     3.087375313690    36.72268357   326.86009620
 Q    495 494 413     1.636223495266    22.34304676   234.18481442
 Q     84  83  70     4.666093157279   146.88347439   212.55922967
 Q    497  84  83     3.099035630285    65.71946446    85.45526626
 Q    498 497  84     1.658227952708    21.05106816    47.71767723
 Q    444 443 309     3.661828975719   145.88945634   142.32767542
 Q    500 444 443     3.142291256597   101.11384308   183.51979016
 Q    501 500 444     1.694653463513    22.69689989    33.16197956
 Q    486 485 480     4.010718348050   114.72537722   145.60894728
 Q    503 486 485     2.956802494799    64.11236680   118.32160690
 Q    503 486 485     1.600922624895    71.40993668   142.32022192
 Q    389 172 171     4.341478716294   143.24223668   163.88044959
 Q    506 389 172     2.991860822489    83.27253870   326.75405485
 Q    506 389 172     1.592423674138    84.01678174   304.80315159
 Q    180 179 105     4.810642975026   141.40559722    56.85971122
 Q    509 180 179     2.912263560430    53.59959129   245.83078779
 Q    509 180 179     1.569041782531    31.26112088   230.08585321
 Q    337 335 122     3.645604489522   126.32133134   334.78551830
 Q    512 337 335     2.803808514414   135.04885034   122.94894395
 Q    512 337 335     1.534755479698   159.21274829   105.93556031
 Q    265 264 263     3.676525208158   104.88017650   143.25784374
 Q    515 265 264     2.922056824086   137.07913314   228.46921972
 Q    516 515 265     1.607600584744    25.95070165   134.72894372
 Q    222 221  74     4.856963801262   151.01501616   320.96609045
 Q    518 222 221     2.980979335834    71.17600169    33.42619952
 Q    518 222 221     1.625713721352    57.47329244    11.00721555
 Q     36  35  37     4.556630917260   155.03760818    22.19370572
 Q    521  36  35     2.823544280277    83.49278232   151.12334930
 Q    521  36  35     1.553373273470    58.06624746   155.05841324
 Q    212  54  53     5.933529418511   113.26102365   314.54720862
 Q    524 212  54     2.875986862204    62.16994978   294.05063782
 Q    524 212  54     1.554407438577    51.61872316   265.21715413
 Q    145 143 144     4.438483571383   112.52818767   191.75367677
 Q    527 145 143     2.912263560430   115.31069171   168.79758329
 Q    527 145 143     1.591414213705   138.36843984   150.56243070
 Q    125  33  32     4.503182088363   118.75052593   350.05705909
 Q    530 125  33     2.879399466609    65.82805350    10.47637911
 Q    531 530 125     1.563113104689    23.52572548    44.05846476
 Q    460 458 459     3.872509493627   116.37525332   168.58568284
 Q    533 460 458     3.175246041285   138.92206384    84.82717284
 Q    534 533 460     1.668318900222    19.43229014   157.19553136
 Q    327 326 275     3.780869296800   138.86807147   179.77671688
 Q    536 327 326     3.018892948140   101.92049144   132.67605403
 Q    536 327 326     1.630539109982    81.86120342   142.32857168
 Q    430 428 408     4.191359740980   117.64994412   287.26121962
 Q    539 430 428     3.007634352771   175.84878381   300.51184534
 Q    539 430 428     1.654131160661   155.68941066    32.28238887
 Q    343 341  58     3.744233757686    94.09825015   246.96356648
 Q    542 343 341     2.990129611413   119.46828330   308.29432823
 Q    543 542 343     1.595224379236    23.52490221   134.75360735
 Q    430 428 408     7.241819131888   104.17132797   197.10275304
 Q    545 430 428     2.887325911381    10.43576159   294.73237919
 Q    545 430 428     1.594104687669    27.38651182   227.46407609
 Q    318 317 117     3.714838226588   151.76295406   304.43749742
 Q    548 318 317     2.773845047943    77.45812454   237.67246749
 Q    549 548 318     1.556244257462    27.82038092    64.15456026
 Q    209 107  52     3.967074847217    75.02364081   102.39531130
 Q    551 209 107     3.154937255746    76.96155425   243.35640537
 Q    551 209 107     1.683235830446    75.12573749   265.64639347
 Q    250 248 223     3.752236709200    99.12443254   238.81378963
 Q    554 250 248     2.956742106908   143.96514331   110.36279007
 Q    555 554 250     1.616019719253    25.28795934   131.42620556
 Q    172 171 170     3.553740407194    92.94406013   192.02217280
 Q    557 172 171     3.103641467159   139.74402604     8.03893165
 Q    557 172 171     1.656612008242   160.83432483     8.85349314
 Q    451 449 450     3.643644855715   123.70666222   129.23529747
 Q    560 451 449     2.876235188143   148.14542108    66.06356662
 Q    560 451 449     1.583991847042   158.15179889    10.99841382
 Q    317 117 116     5.414980477852   140.88688686   255.39807061
 Q    563 317 117     2.805845611051    74.40779203   215.71661279
 Q    563 317 117     1.545768255155    76.41899373   189.47586601
 Q    120 119  98     4.189697999302    93.30359117    78.56432490
 Q    566 120 119     2.843708209054   102.35552502   107.52645360
 Q    566 120 119     1.543109215015   128.36994790   109.41188869
 Q     65  21  20     3.646045261979   150.61357757    46.74074392
 Q    569  65  21     3.013505922028   153.58712270   311.36438719
 Q    569  65  21     1.631196011551   158.90158457   252.03088791
 Q    186 185 147     4.503419984841   147.37852848    63.98787998
 Q    572 186 185     2.869958379910    72.21982018    56.12177304
 Q    572 186 185     1.590404112547    51.49043612    76.41509359
 Q    222 221  74     5.928833169224   120.02770846    93.17151336
 Q    575 222 221     2.982476397698    66.69617537   117.01146200
 Q    576 575 222     1.612480178315    22.90747617   185.79767939
 Q    204 203 183     3.676913713716   123.89078214   139.56858979
 Q    578 204 203     2.933704726457    66.10613486   234.00281655
 Q    578 204 203     1.581622880237    61.31385912   208.75022497
 Q    106 104  86     3.949753657223   104.20403030   249.53524750
 Q    581 106 104     2.841509748572   157.36225321   325.70459756
 Q    581 106 104     1.540097815343   163.63455687    46.14256128
 Q    403 402 401     4.027112360087    87.02025456   137.92305434
 Q    584 403 402     2.853549035248   105.01528726    55.37086187
 Q    584 403 402     1.575741539089   131.61813801    56.35308371
 Q    524 212  54     4.035041018600   173.09328797   343.47298806
 Q    587 524 526     2.952995645887    81.49463436   216.68107902
 Q    588 587 524     1.635786936161    25.79357988   309.34035746
 Q    428 408 407     3.786343485723   104.88680989   149.49310255
 Q    590 428 408     2.951725605204    76.20434526   259.61632098
 Q    590 428 408     1.581622880237    69.07581655   282.38534954
 Q    508 506 389     4.213580801474    83.50312140   187.27086570
 Q    593 508 506     2.813661971675   153.63973717     3.96020778
 Q    594 593 508     1.560254759934    25.73481289   116.24277011
 Q    154 153 152     3.861104048864   121.13626093   202.65222364
 Q    596 154 153     3.047677755939   143.69702803   357.72883095
 Q    596 154 153     1.679200051936   168.25950051   346.32484202
 Q    563 317 117     4.753853896343    90.09061137    12.70411198
 Q    599 563 317     2.739125275235    75.28852699   261.79157445
 Q    600 599 563     1.536499586644    28.34951256   321.16228341
 Q    547 545 430     4.235390196592   116.83211094   257.89876310
 Q    602 547 545     2.821013655274   153.97690873   117.41737105
 Q    603 602 547     1.574494594040    26.53244177   225.38472091
 Q    226 225 224     4.063614281005    94.54226643    95.72036182
 Q    605 226 225     2.747651401309   164.89473445     0.56794934
 Q    605 226 225     1.566536234063   163.95921937   224.43564956
 Q    229 227 101     3.744615238457   115.02878004   214.96948773
 Q    608 229 227     2.834652191053   143.61373343   230.55368476
 Q    609 608 229     1.559338983034    26.01129938   211.19129832
 Q    559 557 172     4.409828886509    97.89513204   176.24932112
 Q    611 559 557     2.909748731330   118.81765729   337.05581640
 Q    612 611 559     1.592984209083    25.31903624   172.58965428
 Q    511 509 180     3.537676343682    93.54460802   242.14351392
 Q    614 511 509     3.083787561659   148.09750621   223.77073321
 Q    614 511 509     1.664354232984   151.45724579   270.26561379
 Q    155 152  48     4.276003881658    56.16994858   356.46976378
 Q    617 155 152     2.778475844235    65.38006558   152.79952907
 Q    618 617 155     1.563113104689    27.71029275    64.05128988
 Q    240 239 131     4.755956773458   148.95753179   209.79418197
 Q    620 240 239     2.881692944832   129.16854926    82.93990860
 Q    620 240 239     1.558995428008   151.07114091   100.83878537
 Q    216 215  87     3.926676298259   144.89339761   245.50398287
 Q    623 216 215     2.929745978825    77.22402216   147.55950059
 Q    624 623 216     1.609487635968    25.46096729   312.40388753
 Q     86  29   6     3.792421881672   111.73776789    87.46211053
 Q    626  86  29     2.878903339193   122.25111995   290.66944898
 Q    627 626  86     1.571429715748    26.48431256   144.37175462
 Q    177 176 111     4.587521830646   168.96226987   105.36093786
 Q    629 177 178     3.075380510596    64.72859749   219.28105132
 Q    630 629 177     1.654562879620    22.26090294   311.62495624
 Q    196 194  33     3.569281985557    97.83275761   258.92807450
 Q    632 196 194     2.998537494778   136.34534993   271.93847177
 Q    632 196 194     1.622965631688   158.95938252   257.14833823
 Q    616 614 511     4.085481264351   112.97405682    28.84765050
 Q    635 616 614     2.834211230455   124.70689650   193.91322718
 Q    636 635 616     1.583540888500    27.57779909   203.45381517
 Q    309 308 160     4.775925312241   119.53273661   254.59547102
 Q    638 309 308     2.950273460673    52.77184204   327.06807127
 Q    638 309 308     1.612147947925    78.06448972   327.91930341

---------------------
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  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    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  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    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 final045.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    640
Number of basis functions                   ...   2532
Number of shells                            ...   1012
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            ...   2250
   # of shells in Aux-J                     ...    790
   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 (  0.3 sec) Dimension = 1012
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 820
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    512578
Shell pairs after pre-screening             ...    220210
Total number of primitive shell pairs       ...    720882
Primitive shell pairs kept                  ...    262419
          la=0 lb=0:  57997 shell pairs
          la=1 lb=0:  62690 shell pairs
          la=1 lb=1:  17043 shell pairs
          la=2 lb=0:  33232 shell pairs
          la=2 lb=1:  18666 shell pairs
          la=2 lb=2:   5028 shell pairs
          la=3 lb=0:  13100 shell pairs
          la=3 lb=1:   7592 shell pairs
          la=3 lb=2:   4020 shell pairs
          la=3 lb=3:    842 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4513.394231637944 Eh

SHARK setup successfully completed in   7.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 304.8 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       .... 2250
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final045.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  310
 Basis Dimension        Dim             .... 2340
 Nuclear Repulsion      ENuc            ....   4513.3942316379 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                        ... 1.538e-06
Time for diagonalization                   ...    0.898 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.046 sec
Total time needed                          ...    1.980 sec

Time for model grid setup =    1.793 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 (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    309.971331067
     EX              =   -268.352119226
     EC              =    -10.581045194
     EX+EC           =   -278.933164421
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.4 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                  ...   399996
Total number of batches                      ...     6400
Average number of points per batch           ...       62
Average number of grid points per atom       ...      625
Time for grid setup =    6.152 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                  ...    50800
Total number of batches                      ...     1000
Average number of points per batch           ...       50
Average number of grid points per atom       ...       79
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                  ...   110826
Total number of batches                      ...     1899
Average number of points per batch           ...       58
Average number of grid points per atom       ...      173
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                  ...   236908
Total number of batches                      ...     3858
Average number of points per batch           ...       61
Average number of grid points per atom       ...      370
UseSFitting                                  ... on

Time for X-Grid setup             =   11.173 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.196 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2469.6569605823   0.000000000000 1.36012654  0.00178792  0.3951808 0.7000
  1  -2471.0593846360  -1.402424053746 0.98119182  0.00128095  0.1553989 0.7000
                               ***Turning on DIIS***
  2  -2471.5035140471  -0.444129411086 0.60608415  0.00094097  0.0328898 0.0000
  3  -2472.3089115269  -0.805397479794 0.88364090  0.00113213  0.0896875 0.0000
  4  -2472.4597735055  -0.150861978622 0.20859800  0.00027897  0.0147760 0.0000
  5  -2472.4648354201  -0.005061914637 0.06401824  0.00008837  0.0048685 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  -2472.46516365  -0.0003282274  0.000201  0.000201  0.012997  0.000022
               *** Restarting incremental Fock matrix formation ***
  7  -2472.46522102  -0.0000573733  0.000119  0.000428  0.013142  0.000039
  8  -2472.46522269  -0.0000016654  0.000088  0.000087  0.014214  0.000014
  9  -2472.46522884  -0.0000061500  0.000017  0.000076  0.015776  0.000015
 10  -2472.46522894  -0.0000001010  0.000013  0.000011  0.006963  0.000006
 11  -2472.46522902  -0.0000000830  0.000003  0.000013  0.008908  0.000008
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -54.543729660 Eh
New exchange energy                            =    -54.543966121 Eh
Exchange energy change after final integration =     -0.000236461 Eh
Total energy after final integration           =  -2472.465465523 Eh
Final COS-X integration done in                =    78.581 sec

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

Total Energy       :        -2472.46546552 Eh          -67279.20573 eV

Components:
Nuclear Repulsion  :         4513.39423164 Eh          122815.70087 eV
Electronic Energy  :        -6985.85969716 Eh         -190094.90660 eV
One Electron Energy:       -12510.62818385 Eh         -340431.50009 eV
Two Electron Energy:         5524.76848669 Eh          150336.59349 eV
Max COSX asymmetry :            0.00002588 Eh               0.00070 eV

Virial components:
Potential Energy   :        -4755.75739323 Eh         -129410.73778 eV
Kinetic Energy     :         2283.29192770 Eh           62131.53206 eV
Virial Ratio       :            2.08285123


DFT components:
N(Alpha)           :      154.999931606492 electrons
N(Beta)            :      154.999931606492 electrons
N(Total)           :      309.999863212985 electrons
E(X)               :     -217.240966109532 Eh       
E(C)               :      -12.555217658403 Eh       
E(XC)              :     -229.796183767935 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -4.2291e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.8834e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.1458e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6901e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3034e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final045.orca.gbw) ****
             **** DENSITY final045.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final045.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final045.orca.gbw) ****
             **** DENSITY final045.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190705      -522.2056 
   1   2.0000     -19.180516      -521.9284 
   2   2.0000     -19.180271      -521.9217 
   3   2.0000     -19.171609      -521.6860 
   4   2.0000     -19.169157      -521.6193 
   5   2.0000     -19.165240      -521.5127 
   6   2.0000     -19.165160      -521.5105 
   7   2.0000     -19.165052      -521.5076 
   8   2.0000     -19.163986      -521.4786 
   9   2.0000     -19.162239      -521.4310 
  10   2.0000     -19.160633      -521.3873 
  11   2.0000     -19.157434      -521.3003 
  12   2.0000     -19.155437      -521.2459 
  13   2.0000     -19.154618      -521.2236 
  14   2.0000     -19.153229      -521.1859 
  15   2.0000     -19.153051      -521.1810 
  16   2.0000     -19.152558      -521.1676 
  17   2.0000     -19.152010      -521.1527 
  18   2.0000     -19.147201      -521.0218 
  19   2.0000     -19.143760      -520.9282 
  20   2.0000     -19.140183      -520.8309 
  21   2.0000     -19.139652      -520.8164 
  22   2.0000     -19.139638      -520.8160 
  23   2.0000     -19.133024      -520.6360 
  24   2.0000     -19.121968      -520.3352 
  25   2.0000     -19.109847      -520.0054 
  26   2.0000     -19.106141      -519.9045 
  27   2.0000     -19.084621      -519.3189 
  28   2.0000     -10.233851      -278.4772 
  29   2.0000     -10.220399      -278.1112 
  30   2.0000     -10.185150      -277.1520 
  31   2.0000     -10.172973      -276.8207 
  32   2.0000      -1.073935       -29.2233 
  33   2.0000      -1.065803       -29.0020 
  34   2.0000      -1.064636       -28.9702 
  35   2.0000      -1.061783       -28.8926 
  36   2.0000      -1.059210       -28.8226 
  37   2.0000      -1.058983       -28.8164 
  38   2.0000      -1.052777       -28.6475 
  39   2.0000      -1.051010       -28.5994 
  40   2.0000      -1.049571       -28.5603 
  41   2.0000      -1.047540       -28.5050 
  42   2.0000      -1.045492       -28.4493 
  43   2.0000      -1.042469       -28.3670 
  44   2.0000      -1.037677       -28.2366 
  45   2.0000      -1.036438       -28.2029 
  46   2.0000      -1.034165       -28.1411 
  47   2.0000      -1.031344       -28.0643 
  48   2.0000      -1.027901       -27.9706 
  49   2.0000      -1.027664       -27.9642 
  50   2.0000      -1.021236       -27.7892 
  51   2.0000      -1.020981       -27.7823 
  52   2.0000      -1.020212       -27.7614 
  53   2.0000      -1.014959       -27.6184 
  54   2.0000      -1.012810       -27.5600 
  55   2.0000      -1.009791       -27.4778 
  56   2.0000      -1.006342       -27.3839 
  57   2.0000      -0.994957       -27.0741 
  58   2.0000      -0.984771       -26.7970 
  59   2.0000      -0.959928       -26.1210 
  60   2.0000      -0.799410       -21.7531 
  61   2.0000      -0.724477       -19.7140 
  62   2.0000      -0.640286       -17.4231 
  63   2.0000      -0.597905       -16.2698 
  64   2.0000      -0.593873       -16.1601 
  65   2.0000      -0.590819       -16.0770 
  66   2.0000      -0.586731       -15.9658 
  67   2.0000      -0.585012       -15.9190 
  68   2.0000      -0.584326       -15.9003 
  69   2.0000      -0.581710       -15.8291 
  70   2.0000      -0.578984       -15.7550 
  71   2.0000      -0.578637       -15.7455 
  72   2.0000      -0.568759       -15.4767 
  73   2.0000      -0.567741       -15.4490 
  74   2.0000      -0.565456       -15.3869 
  75   2.0000      -0.563474       -15.3329 
  76   2.0000      -0.555153       -15.1065 
  77   2.0000      -0.553792       -15.0695 
  78   2.0000      -0.546660       -14.8754 
  79   2.0000      -0.545953       -14.8561 
  80   2.0000      -0.543143       -14.7797 
  81   2.0000      -0.539211       -14.6727 
  82   2.0000      -0.538490       -14.6531 
  83   2.0000      -0.535225       -14.5642 
  84   2.0000      -0.532005       -14.4766 
  85   2.0000      -0.531044       -14.4504 
  86   2.0000      -0.528226       -14.3738 
  87   2.0000      -0.527400       -14.3513 
  88   2.0000      -0.524228       -14.2650 
  89   2.0000      -0.517571       -14.0838 
  90   2.0000      -0.503597       -13.7036 
  91   2.0000      -0.485149       -13.2016 
  92   2.0000      -0.475347       -12.9348 
  93   2.0000      -0.464125       -12.6295 
  94   2.0000      -0.462779       -12.5929 
  95   2.0000      -0.461086       -12.5468 
  96   2.0000      -0.458400       -12.4737 
  97   2.0000      -0.446525       -12.1506 
  98   2.0000      -0.445764       -12.1298 
  99   2.0000      -0.443699       -12.0737 
 100   2.0000      -0.440401       -11.9839 
 101   2.0000      -0.439714       -11.9652 
 102   2.0000      -0.436013       -11.8645 
 103   2.0000      -0.434167       -11.8143 
 104   2.0000      -0.430428       -11.7125 
 105   2.0000      -0.428501       -11.6601 
 106   2.0000      -0.427248       -11.6260 
 107   2.0000      -0.426511       -11.6059 
 108   2.0000      -0.422808       -11.5052 
 109   2.0000      -0.421249       -11.4628 
 110   2.0000      -0.420813       -11.4509 
 111   2.0000      -0.415001       -11.2928 
 112   2.0000      -0.411684       -11.2025 
 113   2.0000      -0.407725       -11.0948 
 114   2.0000      -0.406720       -11.0674 
 115   2.0000      -0.405929       -11.0459 
 116   2.0000      -0.405100       -11.0233 
 117   2.0000      -0.403141       -10.9700 
 118   2.0000      -0.398579       -10.8459 
 119   2.0000      -0.390435       -10.6243 
 120   2.0000      -0.381275       -10.3750 
 121   2.0000      -0.379963       -10.3393 
 122   2.0000      -0.377720       -10.2783 
 123   2.0000      -0.375272       -10.2117 
 124   2.0000      -0.371485       -10.1086 
 125   2.0000      -0.370236       -10.0746 
 126   2.0000      -0.366935        -9.9848 
 127   2.0000      -0.364477        -9.9179 
 128   2.0000      -0.362553        -9.8656 
 129   2.0000      -0.361930        -9.8486 
 130   2.0000      -0.360663        -9.8141 
 131   2.0000      -0.359033        -9.7698 
 132   2.0000      -0.358695        -9.7606 
 133   2.0000      -0.355444        -9.6721 
 134   2.0000      -0.354858        -9.6562 
 135   2.0000      -0.350625        -9.5410 
 136   2.0000      -0.347002        -9.4424 
 137   2.0000      -0.346087        -9.4175 
 138   2.0000      -0.344902        -9.3852 
 139   2.0000      -0.342112        -9.3093 
 140   2.0000      -0.340926        -9.2771 
 141   2.0000      -0.338822        -9.2198 
 142   2.0000      -0.337172        -9.1749 
 143   2.0000      -0.335729        -9.1357 
 144   2.0000      -0.335336        -9.1250 
 145   2.0000      -0.333764        -9.0822 
 146   2.0000      -0.330962        -9.0059 
 147   2.0000      -0.327058        -8.8997 
 148   2.0000      -0.320254        -8.7146 
 149   2.0000      -0.313007        -8.5174 
 150   2.0000      -0.308401        -8.3920 
 151   2.0000      -0.304963        -8.2985 
 152   2.0000      -0.297196        -8.0871 
 153   2.0000      -0.285543        -7.7700 
 154   2.0000      -0.272599        -7.4178 
 155   0.0000      -0.045899        -1.2490 
 156   0.0000      -0.035771        -0.9734 
 157   0.0000      -0.026996        -0.7346 
 158   0.0000      -0.025842        -0.7032 
 159   0.0000      -0.010922        -0.2972 
 160   0.0000      -0.007905        -0.2151 
 161   0.0000      -0.002930        -0.0797 
 162   0.0000       0.001254         0.0341 
 163   0.0000       0.004867         0.1324 
 164   0.0000       0.014896         0.4053 
 165   0.0000       0.021452         0.5837 
 166   0.0000       0.023297         0.6340 
 167   0.0000       0.027342         0.7440 
 168   0.0000       0.029122         0.7925 
 169   0.0000       0.031655         0.8614 
 170   0.0000       0.037445         1.0189 
 171   0.0000       0.041410         1.1268 
 172   0.0000       0.047469         1.2917 
 173   0.0000       0.049327         1.3422 
 174   0.0000       0.052814         1.4371 
 175   0.0000       0.054235         1.4758 
 176   0.0000       0.055504         1.5104 
 177   0.0000       0.059787         1.6269 
 178   0.0000       0.063082         1.7165 
 179   0.0000       0.064887         1.7657 
 180   0.0000       0.067072         1.8251 
 181   0.0000       0.068680         1.8689 
 182   0.0000       0.071876         1.9558 
 183   0.0000       0.074705         2.0328 
 184   0.0000       0.077432         2.1070 
 185   0.0000       0.079032         2.1506 
 186   0.0000       0.081481         2.2172 
 187   0.0000       0.082954         2.2573 
 188   0.0000       0.087203         2.3729 
 189   0.0000       0.087907         2.3921 
 190   0.0000       0.089592         2.4379 
 191   0.0000       0.092461         2.5160 
 192   0.0000       0.094857         2.5812 
 193   0.0000       0.097107         2.6424 
 194   0.0000       0.098529         2.6811 
 195   0.0000       0.099721         2.7135 
 196   0.0000       0.100681         2.7397 
 197   0.0000       0.106006         2.8846 
 198   0.0000       0.106946         2.9102 
 199   0.0000       0.108272         2.9462 
 200   0.0000       0.110491         3.0066 
 201   0.0000       0.110877         3.0171 
 202   0.0000       0.113042         3.0760 
 203   0.0000       0.115923         3.1544 
 204   0.0000       0.117436         3.1956 
 205   0.0000       0.117923         3.2088 
 206   0.0000       0.118972         3.2374 
 207   0.0000       0.124302         3.3824 
 208   0.0000       0.124509         3.3881 
 209   0.0000       0.126159         3.4330 
 210   0.0000       0.127159         3.4602 
 211   0.0000       0.130786         3.5589 
 212   0.0000       0.132115         3.5950 
 213   0.0000       0.133569         3.6346 
 214   0.0000       0.134290         3.6542 
 215   0.0000       0.136300         3.7089 
 216   0.0000       0.137861         3.7514 
 217   0.0000       0.140397         3.8204 
 218   0.0000       0.141850         3.8599 
 219   0.0000       0.142294         3.8720 
 220   0.0000       0.143662         3.9092 
 221   0.0000       0.144963         3.9446 
 222   0.0000       0.146393         3.9836 
 223   0.0000       0.148124         4.0307 
 224   0.0000       0.150280         4.0893 
 225   0.0000       0.152874         4.1599 
 226   0.0000       0.153272         4.1707 
 227   0.0000       0.154075         4.1926 
 228   0.0000       0.155720         4.2373 
 229   0.0000       0.156266         4.2522 
 230   0.0000       0.156925         4.2701 
 231   0.0000       0.160017         4.3543 
 232   0.0000       0.160845         4.3768 
 233   0.0000       0.162949         4.4341 
 234   0.0000       0.165736         4.5099 
 235   0.0000       0.166611         4.5337 
 236   0.0000       0.167919         4.5693 
 237   0.0000       0.169974         4.6252 
 238   0.0000       0.171720         4.6727 
 239   0.0000       0.173391         4.7182 
 240   0.0000       0.174146         4.7388 
 241   0.0000       0.174971         4.7612 
 242   0.0000       0.178853         4.8668 
 243   0.0000       0.180631         4.9152 
 244   0.0000       0.182477         4.9654 
 245   0.0000       0.183452         4.9920 
 246   0.0000       0.184016         5.0073 
 247   0.0000       0.185766         5.0550 
 248   0.0000       0.186150         5.0654 
 249   0.0000       0.189520         5.1571 
 250   0.0000       0.190963         5.1964 
 251   0.0000       0.192111         5.2276 
 252   0.0000       0.193334         5.2609 
 253   0.0000       0.194650         5.2967 
 254   0.0000       0.197765         5.3815 
 255   0.0000       0.199227         5.4213 
 256   0.0000       0.200126         5.4457 
 257   0.0000       0.202072         5.4987 
 258   0.0000       0.202801         5.5185 
 259   0.0000       0.205184         5.5833 
 260   0.0000       0.206344         5.6149 
 261   0.0000       0.208381         5.6703 
 262   0.0000       0.210274         5.7218 
 263   0.0000       0.212690         5.7876 
 264   0.0000       0.213580         5.8118 
 265   0.0000       0.214764         5.8440 
 266   0.0000       0.217136         5.9086 
 267   0.0000       0.217873         5.9286 
 268   0.0000       0.219582         5.9751 
 269   0.0000       0.222184         6.0459 
 270   0.0000       0.223962         6.0943 
 271   0.0000       0.224694         6.1142 
 272   0.0000       0.225176         6.1273 
 273   0.0000       0.227542         6.1917 
 274   0.0000       0.229682         6.2500 
 275   0.0000       0.230553         6.2737 
 276   0.0000       0.231582         6.3017 
 277   0.0000       0.233608         6.3568 
 278   0.0000       0.234036         6.3684 
 279   0.0000       0.236474         6.4348 
 280   0.0000       0.237895         6.4735 
 281   0.0000       0.239564         6.5189 
 282   0.0000       0.242403         6.5961 
 283   0.0000       0.243406         6.6234 
 284   0.0000       0.243803         6.6342 
 285   0.0000       0.247672         6.7395 
 286   0.0000       0.248568         6.7639 
 287   0.0000       0.250059         6.8045 
 288   0.0000       0.253378         6.8948 
 289   0.0000       0.253784         6.9058 
 290   0.0000       0.254690         6.9305 
 291   0.0000       0.256367         6.9761 
 292   0.0000       0.259982         7.0745 
 293   0.0000       0.261680         7.1207 
 294   0.0000       0.265055         7.2125 
 295   0.0000       0.265855         7.2343 
 296   0.0000       0.267577         7.2812 
 297   0.0000       0.267692         7.2843 
 298   0.0000       0.270498         7.3606 
 299   0.0000       0.273231         7.4350 
 300   0.0000       0.275454         7.4955 
 301   0.0000       0.276000         7.5103 
 302   0.0000       0.277093         7.5401 
 303   0.0000       0.278774         7.5858 
 304   0.0000       0.281730         7.6663 
 305   0.0000       0.284562         7.7433 
 306   0.0000       0.286620         7.7993 
 307   0.0000       0.287803         7.8315 
 308   0.0000       0.290712         7.9107 
 309   0.0000       0.291429         7.9302 
 310   0.0000       0.295199         8.0328 
 311   0.0000       0.298126         8.1124 
 312   0.0000       0.299248         8.1429 
 313   0.0000       0.302400         8.2287 
 314   0.0000       0.304676         8.2907 
 315   0.0000       0.305751         8.3199 
 316   0.0000       0.308244         8.3877 
 317   0.0000       0.309503         8.4220 
 318   0.0000       0.313096         8.5198 
 319   0.0000       0.314168         8.5489 
 320   0.0000       0.315070         8.5735 
 321   0.0000       0.319159         8.6848 
 322   0.0000       0.321756         8.7554 
 323   0.0000       0.322384         8.7725 
 324   0.0000       0.323866         8.8128 
 325   0.0000       0.324907         8.8412 
 326   0.0000       0.331462         9.0195 
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 1219   0.0000       2.604870        70.8821 
 1220   0.0000       2.611997        71.0760 
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 1227   0.0000       2.641567        71.8807 
 1228   0.0000       2.642991        71.9194 
 1229   0.0000       2.649999        72.1101 
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 1657   0.0000       4.392595       119.5286 
 1658   0.0000       4.397181       119.6534 
 1659   0.0000       4.401491       119.7707 
 1660   0.0000       4.403252       119.8186 
 1661   0.0000       4.410269       120.0095 
 1662   0.0000       4.413788       120.1053 
 1663   0.0000       4.417415       120.2040 
 1664   0.0000       4.426900       120.4621 
 1665   0.0000       4.428533       120.5065 
 1666   0.0000       4.435971       120.7089 
 1667   0.0000       4.439252       120.7982 
 1668   0.0000       4.441017       120.8462 
 1669   0.0000       4.445908       120.9793 
 1670   0.0000       4.455646       121.2443 
 1671   0.0000       4.462709       121.4365 
 1672   0.0000       4.466277       121.5336 
 1673   0.0000       4.474285       121.7515 
 1674   0.0000       4.481413       121.9454 
 1675   0.0000       4.487990       122.1244 
 1676   0.0000       4.491019       122.2068 
 1677   0.0000       4.497198       122.3750 
 1678   0.0000       4.501916       122.5034 
 1679   0.0000       4.509736       122.7162 
 1680   0.0000       4.511919       122.7756 
 1681   0.0000       4.516796       122.9083 
 1682   0.0000       4.523793       123.0987 
 1683   0.0000       4.527438       123.1978 
 1684   0.0000       4.530682       123.2861 
 1685   0.0000       4.536313       123.4394 
 1686   0.0000       4.551008       123.8392 
 1687   0.0000       4.556263       123.9822 
 1688   0.0000       4.558071       124.0314 
 1689   0.0000       4.564483       124.2059 
 1690   0.0000       4.569183       124.3338 
 1691   0.0000       4.572454       124.4228 
 1692   0.0000       4.580720       124.6477 
 1693   0.0000       4.584923       124.7621 
 1694   0.0000       4.592109       124.9576 
 1695   0.0000       4.596343       125.0728 
 1696   0.0000       4.602440       125.2388 
 1697   0.0000       4.610963       125.4707 
 1698   0.0000       4.617398       125.6458 
 1699   0.0000       4.627998       125.9342 
 1700   0.0000       4.631104       126.0187 
 1701   0.0000       4.638408       126.2175 
 1702   0.0000       4.640439       126.2728 
 1703   0.0000       4.648910       126.5033 
 1704   0.0000       4.654212       126.6476 
 1705   0.0000       4.660209       126.8107 
 1706   0.0000       4.661318       126.8409 
 1707   0.0000       4.666214       126.9741 
 1708   0.0000       4.672364       127.1415 
 1709   0.0000       4.676740       127.2606 
 1710   0.0000       4.682798       127.4254 
 1711   0.0000       4.684565       127.4735 
 1712   0.0000       4.687137       127.5435 
 1713   0.0000       4.689989       127.6211 
 1714   0.0000       4.692035       127.6768 
 1715   0.0000       4.699635       127.8836 
 1716   0.0000       4.702763       127.9687 
 1717   0.0000       4.704492       128.0157 
 1718   0.0000       4.706478       128.0698 
 1719   0.0000       4.709193       128.1437 
 1720   0.0000       4.715771       128.3227 
 1721   0.0000       4.717644       128.3736 
 1722   0.0000       4.722698       128.5111 
 1723   0.0000       4.724837       128.5694 
 1724   0.0000       4.725752       128.5943 
 1725   0.0000       4.728634       128.6727 
 1726   0.0000       4.731040       128.7381 
 1727   0.0000       4.735345       128.8553 
 1728   0.0000       4.736536       128.8877 
 1729   0.0000       4.741670       129.0274 
 1730   0.0000       4.744241       129.0974 
 1731   0.0000       4.745201       129.1235 
 1732   0.0000       4.748034       129.2006 
 1733   0.0000       4.750543       129.2689 
 1734   0.0000       4.751695       129.3002 
 1735   0.0000       4.754871       129.3866 
 1736   0.0000       4.757386       129.4550 
 1737   0.0000       4.759632       129.5162 
 1738   0.0000       4.765650       129.6799 
 1739   0.0000       4.768992       129.7709 
 1740   0.0000       4.771564       129.8409 
 1741   0.0000       4.773964       129.9062 
 1742   0.0000       4.774206       129.9127 
 1743   0.0000       4.776262       129.9687 
 1744   0.0000       4.779082       130.0454 
 1745   0.0000       4.782026       130.1256 
 1746   0.0000       4.785932       130.2318 
 1747   0.0000       4.788280       130.2957 
 1748   0.0000       4.792659       130.4149 
 1749   0.0000       4.795046       130.4798 
 1750   0.0000       4.797524       130.5473 
 1751   0.0000       4.798370       130.5703 
 1752   0.0000       4.801995       130.6689 
 1753   0.0000       4.802537       130.6837 
 1754   0.0000       4.808368       130.8424 
 1755   0.0000       4.811040       130.9150 
 1756   0.0000       4.812292       130.9491 
 1757   0.0000       4.819708       131.1509 
 1758   0.0000       4.822126       131.2167 
 1759   0.0000       4.823706       131.2597 
 1760   0.0000       4.826757       131.3427 
 1761   0.0000       4.833789       131.5341 
 1762   0.0000       4.836990       131.6212 
 1763   0.0000       4.838687       131.6674 
 1764   0.0000       4.842483       131.7707 
 1765   0.0000       4.844592       131.8281 
 1766   0.0000       4.846973       131.8928 
 1767   0.0000       4.853360       132.0666 
 1768   0.0000       4.853560       132.0721 
 1769   0.0000       4.856380       132.1488 
 1770   0.0000       4.859979       132.2467 
 1771   0.0000       4.861342       132.2838 
 1772   0.0000       4.864962       132.3824 
 1773   0.0000       4.867281       132.4455 
 1774   0.0000       4.869962       132.5184 
 1775   0.0000       4.879314       132.7729 
 1776   0.0000       4.883602       132.8896 
 1777   0.0000       4.890002       133.0637 
 1778   0.0000       4.891208       133.0965 
 1779   0.0000       4.896283       133.2346 
 1780   0.0000       4.903045       133.4186 
 1781   0.0000       4.908789       133.5749 
 1782   0.0000       4.910539       133.6226 
 1783   0.0000       4.914594       133.7329 
 1784   0.0000       4.919153       133.8570 
 1785   0.0000       4.919535       133.8674 
 1786   0.0000       4.926124       134.0466 
 1787   0.0000       4.926531       134.0577 
 1788   0.0000       4.926661       134.0613 
 1789   0.0000       4.928546       134.1125 
 1790   0.0000       4.932707       134.2258 
 1791   0.0000       4.936910       134.3402 
 1792   0.0000       4.942450       134.4909 
 1793   0.0000       4.943547       134.5208 
 1794   0.0000       4.945066       134.5621 
 1795   0.0000       4.953226       134.7841 
 1796   0.0000       4.956938       134.8851 
 1797   0.0000       4.958828       134.9366 
 1798   0.0000       4.966919       135.1567 
 1799   0.0000       4.968003       135.1862 
 1800   0.0000       4.971919       135.2928 
 1801   0.0000       4.976014       135.4042 
 1802   0.0000       4.982882       135.5911 
 1803   0.0000       4.984894       135.6459 
 1804   0.0000       4.989225       135.7637 
 1805   0.0000       4.997778       135.9964 
 1806   0.0000       4.999636       136.0470 
 1807   0.0000       5.005060       136.1946 
 1808   0.0000       5.011006       136.3564 
 1809   0.0000       5.013862       136.4341 
 1810   0.0000       5.018720       136.5663 
 1811   0.0000       5.022405       136.6666 
 1812   0.0000       5.023767       136.7036 
 1813   0.0000       5.030621       136.8902 
 1814   0.0000       5.035034       137.0103 
 1815   0.0000       5.041188       137.1777 
 1816   0.0000       5.044754       137.2747 
 1817   0.0000       5.048050       137.3644 
 1818   0.0000       5.051654       137.4625 
 1819   0.0000       5.057333       137.6170 
 1820   0.0000       5.067939       137.9056 
 1821   0.0000       5.073664       138.0614 
 1822   0.0000       5.078309       138.1878 
 1823   0.0000       5.083426       138.3271 
 1824   0.0000       5.085114       138.3730 
 1825   0.0000       5.099623       138.7678 
 1826   0.0000       5.104050       138.8883 
 1827   0.0000       5.106004       138.9414 
 1828   0.0000       5.110140       139.0540 
 1829   0.0000       5.119048       139.2964 
 1830   0.0000       5.124013       139.4315 
 1831   0.0000       5.126689       139.5043 
 1832   0.0000       5.131276       139.6291 
 1833   0.0000       5.136369       139.7677 
 1834   0.0000       5.139886       139.8634 
 1835   0.0000       5.144226       139.9815 
 1836   0.0000       5.145146       140.0065 
 1837   0.0000       5.151180       140.1707 
 1838   0.0000       5.153651       140.2380 
 1839   0.0000       5.157915       140.3540 
 1840   0.0000       5.160562       140.4260 
 1841   0.0000       5.168545       140.6433 
 1842   0.0000       5.170456       140.6953 
 1843   0.0000       5.178436       140.9124 
 1844   0.0000       5.184908       141.0885 
 1845   0.0000       5.187526       141.1598 
 1846   0.0000       5.195397       141.3739 
 1847   0.0000       5.196900       141.4148 
 1848   0.0000       5.202007       141.5538 
 1849   0.0000       5.205947       141.6610 
 1850   0.0000       5.210928       141.7966 
 1851   0.0000       5.216072       141.9365 
 1852   0.0000       5.218776       142.0101 
 1853   0.0000       5.220700       142.0625 
 1854   0.0000       5.222275       142.1053 
 1855   0.0000       5.227663       142.2519 
 1856   0.0000       5.233274       142.4046 
 1857   0.0000       5.242031       142.6429 
 1858   0.0000       5.246256       142.7579 
 1859   0.0000       5.251550       142.9019 
 1860   0.0000       5.258332       143.0865 
 1861   0.0000       5.274352       143.5224 
 1862   0.0000       5.282794       143.7521 
 1863   0.0000       5.294840       144.0799 
 1864   0.0000       5.297058       144.1403 
 1865   0.0000       5.299594       144.2093 
 1866   0.0000       5.300740       144.2405 
 1867   0.0000       5.314662       144.6193 
 1868   0.0000       5.317517       144.6970 
 1869   0.0000       5.325518       144.9147 
 1870   0.0000       5.335597       145.1890 
 1871   0.0000       5.340426       145.3204 
 1872   0.0000       5.350994       145.6079 
 1873   0.0000       5.355042       145.7181 
 1874   0.0000       5.374927       146.2592 
 1875   0.0000       5.383096       146.4815 
 1876   0.0000       5.389154       146.6463 
 1877   0.0000       5.391403       146.7075 
 1878   0.0000       5.397214       146.8657 
 1879   0.0000       5.407674       147.1503 
 1880   0.0000       5.412999       147.2952 
 1881   0.0000       5.426898       147.6734 
 1882   0.0000       5.429356       147.7403 
 1883   0.0000       5.437318       147.9569 
 1884   0.0000       5.444364       148.1487 
 1885   0.0000       5.445935       148.1914 
 1886   0.0000       5.460353       148.5838 
 1887   0.0000       5.460831       148.5968 
 1888   0.0000       5.485236       149.2609 
 1889   0.0000       5.520210       150.2126 
 1890   0.0000       5.527436       150.4092 
 1891   0.0000       5.545488       150.9004 
 1892   0.0000       5.548054       150.9702 
 1893   0.0000       5.557054       151.2151 
 1894   0.0000       5.580853       151.8627 
 1895   0.0000       5.589575       152.1001 
 1896   0.0000       5.597923       152.3272 
 1897   0.0000       5.609803       152.6505 
 1898   0.0000       5.616686       152.8378 
 1899   0.0000       5.620355       152.9376 
 1900   0.0000       5.633681       153.3002 
 1901   0.0000       5.637107       153.3935 
 1902   0.0000       5.652811       153.8208 
 1903   0.0000       5.657876       153.9586 
 1904   0.0000       5.664098       154.1279 
 1905   0.0000       5.676134       154.4555 
 1906   0.0000       5.683922       154.6674 
 1907   0.0000       5.689856       154.8289 
 1908   0.0000       5.696844       155.0190 
 1909   0.0000       5.704902       155.2383 
 1910   0.0000       5.713468       155.4714 
 1911   0.0000       5.715251       155.5199 
 1912   0.0000       5.720974       155.6756 
 1913   0.0000       5.744467       156.3149 
 1914   0.0000       5.748514       156.4250 
 1915   0.0000       5.754101       156.5770 
 1916   0.0000       5.755978       156.6281 
 1917   0.0000       5.770814       157.0318 
 1918   0.0000       5.790370       157.5640 
 1919   0.0000       5.794473       157.6756 
 1920   0.0000       5.798044       157.7728 
 1921   0.0000       5.806663       158.0073 
 1922   0.0000       5.812105       158.1554 
 1923   0.0000       5.818842       158.3387 
 1924   0.0000       5.835289       158.7863 
 1925   0.0000       5.844826       159.0458 
 1926   0.0000       5.850808       159.2086 
 1927   0.0000       5.870384       159.7413 
 1928   0.0000       5.881885       160.0542 
 1929   0.0000       5.889574       160.2635 
 1930   0.0000       5.893044       160.3579 
 1931   0.0000       5.907263       160.7448 
 1932   0.0000       5.920816       161.1136 
 1933   0.0000       5.936373       161.5369 
 1934   0.0000       5.949176       161.8853 
 1935   0.0000       5.954015       162.0170 
 1936   0.0000       5.967395       162.3811 
 1937   0.0000       5.970201       162.4574 
 1938   0.0000       5.972804       162.5282 
 1939   0.0000       5.974535       162.5754 
 1940   0.0000       6.000185       163.2733 
 1941   0.0000       6.006953       163.4575 
 1942   0.0000       6.014289       163.6571 
 1943   0.0000       6.018714       163.7775 
 1944   0.0000       6.024444       163.9335 
 1945   0.0000       6.026683       163.9944 
 1946   0.0000       6.028346       164.0396 
 1947   0.0000       6.030478       164.0976 
 1948   0.0000       6.036255       164.2549 
 1949   0.0000       6.040335       164.3659 
 1950   0.0000       6.042458       164.4236 
 1951   0.0000       6.045929       164.5181 
 1952   0.0000       6.052326       164.6922 
 1953   0.0000       6.058043       164.8477 
 1954   0.0000       6.063943       165.0083 
 1955   0.0000       6.066362       165.0741 
 1956   0.0000       6.070627       165.1902 
 1957   0.0000       6.073475       165.2677 
 1958   0.0000       6.075321       165.3179 
 1959   0.0000       6.079200       165.4234 
 1960   0.0000       6.083342       165.5362 
 1961   0.0000       6.083704       165.5460 
 1962   0.0000       6.087722       165.6553 
 1963   0.0000       6.092907       165.7964 
 1964   0.0000       6.097351       165.9174 
 1965   0.0000       6.098658       165.9529 
 1966   0.0000       6.102310       166.0523 
 1967   0.0000       6.106954       166.1787 
 1968   0.0000       6.119293       166.5144 
 1969   0.0000       6.122359       166.5979 
 1970   0.0000       6.128420       166.7628 
 1971   0.0000       6.141584       167.1210 
 1972   0.0000       6.146738       167.2613 
 1973   0.0000       6.153161       167.4360 
 1974   0.0000       6.154223       167.4649 
 1975   0.0000       6.161098       167.6520 
 1976   0.0000       6.165129       167.7617 
 1977   0.0000       6.173357       167.9856 
 1978   0.0000       6.177164       168.0892 
 1979   0.0000       6.182936       168.2462 
 1980   0.0000       6.192566       168.5083 
 1981   0.0000       6.199558       168.6986 
 1982   0.0000       6.205352       168.8562 
 1983   0.0000       6.209085       168.9578 
 1984   0.0000       6.213528       169.0787 
 1985   0.0000       6.220960       169.2809 
 1986   0.0000       6.226896       169.4425 
 1987   0.0000       6.240720       169.8186 
 1988   0.0000       6.244421       169.9193 
 1989   0.0000       6.246956       169.9883 
 1990   0.0000       6.265681       170.4979 
 1991   0.0000       6.267371       170.5438 
 1992   0.0000       6.269801       170.6099 
 1993   0.0000       6.273370       170.7071 
 1994   0.0000       6.288652       171.1229 
 1995   0.0000       6.293419       171.2526 
 1996   0.0000       6.295771       171.3166 
 1997   0.0000       6.315033       171.8408 
 1998   0.0000       6.318448       171.9337 
 1999   0.0000       6.329324       172.2296 
 2000   0.0000       6.338079       172.4679 
 2001   0.0000       6.339725       172.5127 
 2002   0.0000       6.347612       172.7273 
 2003   0.0000       6.352965       172.8730 
 2004   0.0000       6.355550       172.9433 
 2005   0.0000       6.363502       173.1597 
 2006   0.0000       6.370777       173.3577 
 2007   0.0000       6.382952       173.6890 
 2008   0.0000       6.385467       173.7574 
 2009   0.0000       6.391391       173.9186 
 2010   0.0000       6.403777       174.2556 
 2011   0.0000       6.415942       174.5867 
 2012   0.0000       6.431700       175.0155 
 2013   0.0000       6.442489       175.3090 
 2014   0.0000       6.448714       175.4784 
 2015   0.0000       6.453324       175.6039 
 2016   0.0000       6.457725       175.7236 
 2017   0.0000       6.463137       175.8709 
 2018   0.0000       6.470963       176.0838 
 2019   0.0000       6.472654       176.1299 
 2020   0.0000       6.476611       176.2375 
 2021   0.0000       6.482000       176.3842 
 2022   0.0000       6.488317       176.5561 
 2023   0.0000       6.492615       176.6730 
 2024   0.0000       6.515122       177.2855 
 2025   0.0000       6.521280       177.4531 
 2026   0.0000       6.524652       177.5448 
 2027   0.0000       6.526505       177.5952 
 2028   0.0000       6.531674       177.7359 
 2029   0.0000       6.540534       177.9770 
 2030   0.0000       6.543264       178.0513 
 2031   0.0000       6.547697       178.1719 
 2032   0.0000       6.552424       178.3005 
 2033   0.0000       6.555798       178.3923 
 2034   0.0000       6.561958       178.5600 
 2035   0.0000       6.566604       178.6864 
 2036   0.0000       6.570139       178.7826 
 2037   0.0000       6.573465       178.8731 
 2038   0.0000       6.575459       178.9273 
 2039   0.0000       6.584081       179.1620 
 2040   0.0000       6.586520       179.2283 
 2041   0.0000       6.587660       179.2593 
 2042   0.0000       6.589944       179.3215 
 2043   0.0000       6.591002       179.3503 
 2044   0.0000       6.596615       179.5030 
 2045   0.0000       6.598684       179.5593 
 2046   0.0000       6.603858       179.7001 
 2047   0.0000       6.604644       179.7215 
 2048   0.0000       6.606296       179.7664 
 2049   0.0000       6.609362       179.8499 
 2050   0.0000       6.610946       179.8930 
 2051   0.0000       6.612565       179.9370 
 2052   0.0000       6.614126       179.9795 
 2053   0.0000       6.616449       180.0427 
 2054   0.0000       6.619255       180.1191 
 2055   0.0000       6.619851       180.1353 
 2056   0.0000       6.620282       180.1470 
 2057   0.0000       6.623225       180.2271 
 2058   0.0000       6.624875       180.2720 
 2059   0.0000       6.628386       180.3675 
 2060   0.0000       6.629675       180.4026 
 2061   0.0000       6.631860       180.4621 
 2062   0.0000       6.635937       180.5730 
 2063   0.0000       6.639553       180.6714 
 2064   0.0000       6.642801       180.7598 
 2065   0.0000       6.646378       180.8571 
 2066   0.0000       6.648001       180.9013 
 2067   0.0000       6.648770       180.9222 
 2068   0.0000       6.650498       180.9692 
 2069   0.0000       6.652257       181.0171 
 2070   0.0000       6.654023       181.0652 
 2071   0.0000       6.656061       181.1206 
 2072   0.0000       6.660096       181.2304 
 2073   0.0000       6.661246       181.2617 
 2074   0.0000       6.665288       181.3717 
 2075   0.0000       6.666639       181.4085 
 2076   0.0000       6.669184       181.4777 
 2077   0.0000       6.670730       181.5198 
 2078   0.0000       6.673124       181.5849 
 2079   0.0000       6.677622       181.7073 
 2080   0.0000       6.679170       181.7495 
 2081   0.0000       6.682793       181.8480 
 2082   0.0000       6.686143       181.9392 
 2083   0.0000       6.686415       181.9466 
 2084   0.0000       6.689116       182.0201 
 2085   0.0000       6.692808       182.1206 
 2086   0.0000       6.694437       182.1649 
 2087   0.0000       6.697619       182.2515 
 2088   0.0000       6.698381       182.2722 
 2089   0.0000       6.702114       182.3738 
 2090   0.0000       6.703607       182.4144 
 2091   0.0000       6.706696       182.4985 
 2092   0.0000       6.707172       182.5114 
 2093   0.0000       6.710425       182.5999 
 2094   0.0000       6.711034       182.6165 
 2095   0.0000       6.715629       182.7415 
 2096   0.0000       6.715926       182.7496 
 2097   0.0000       6.718698       182.8251 
 2098   0.0000       6.721177       182.8925 
 2099   0.0000       6.723113       182.9452 
 2100   0.0000       6.725972       183.0230 
 2101   0.0000       6.728667       183.0963 
 2102   0.0000       6.730960       183.1587 
 2103   0.0000       6.732105       183.1899 
 2104   0.0000       6.733846       183.2373 
 2105   0.0000       6.735671       183.2869 
 2106   0.0000       6.739506       183.3913 
 2107   0.0000       6.740086       183.4071 
 2108   0.0000       6.744815       183.5358 
 2109   0.0000       6.747728       183.6150 
 2110   0.0000       6.748896       183.6468 
 2111   0.0000       6.749648       183.6673 
 2112   0.0000       6.752043       183.7324 
 2113   0.0000       6.755890       183.8371 
 2114   0.0000       6.758300       183.9027 
 2115   0.0000       6.760540       183.9636 
 2116   0.0000       6.762602       184.0198 
 2117   0.0000       6.764232       184.0641 
 2118   0.0000       6.767482       184.1525 
 2119   0.0000       6.768977       184.1932 
 2120   0.0000       6.771289       184.2561 
 2121   0.0000       6.774299       184.3380 
 2122   0.0000       6.776346       184.3937 
 2123   0.0000       6.778401       184.4497 
 2124   0.0000       6.783322       184.5836 
 2125   0.0000       6.788885       184.7350 
 2126   0.0000       6.789193       184.7433 
 2127   0.0000       6.792690       184.8385 
 2128   0.0000       6.796328       184.9375 
 2129   0.0000       6.798135       184.9867 
 2130   0.0000       6.800974       185.0639 
 2131   0.0000       6.802323       185.1006 
 2132   0.0000       6.807096       185.2305 
 2133   0.0000       6.808899       185.2795 
 2134   0.0000       6.813142       185.3950 
 2135   0.0000       6.814044       185.4196 
 2136   0.0000       6.817555       185.5151 
 2137   0.0000       6.820938       185.6072 
 2138   0.0000       6.824697       185.7095 
 2139   0.0000       6.826369       185.7549 
 2140   0.0000       6.828728       185.8191 
 2141   0.0000       6.830130       185.8573 
 2142   0.0000       6.833639       185.9528 
 2143   0.0000       6.835413       186.0011 
 2144   0.0000       6.836847       186.0401 
 2145   0.0000       6.842177       186.1851 
 2146   0.0000       6.846832       186.3118 
 2147   0.0000       6.849371       186.3809 
 2148   0.0000       6.850600       186.4143 
 2149   0.0000       6.853630       186.4967 
 2150   0.0000       6.856662       186.5793 
 2151   0.0000       6.858963       186.6419 
 2152   0.0000       6.862400       186.7354 
 2153   0.0000       6.865496       186.8196 
 2154   0.0000       6.869724       186.9347 
 2155   0.0000       6.874876       187.0749 
 2156   0.0000       6.878601       187.1762 
 2157   0.0000       6.880524       187.2286 
 2158   0.0000       6.882169       187.2733 
 2159   0.0000       6.884611       187.3398 
 2160   0.0000       6.889417       187.4706 
 2161   0.0000       6.892143       187.5447 
 2162   0.0000       6.893575       187.5837 
 2163   0.0000       6.899539       187.7460 
 2164   0.0000       6.904697       187.8864 
 2165   0.0000       6.905782       187.9159 
 2166   0.0000       6.908306       187.9846 
 2167   0.0000       6.911400       188.0687 
 2168   0.0000       6.912703       188.1042 
 2169   0.0000       6.918828       188.2709 
 2170   0.0000       6.919549       188.2905 
 2171   0.0000       6.922196       188.3625 
 2172   0.0000       6.926222       188.4721 
 2173   0.0000       6.929564       188.5630 
 2174   0.0000       6.933168       188.6611 
 2175   0.0000       6.934911       188.7085 
 2176   0.0000       6.937051       188.7668 
 2177   0.0000       6.940762       188.8677 
 2178   0.0000       6.950621       189.1360 
 2179   0.0000       6.957203       189.3151 
 2180   0.0000       6.962025       189.4463 
 2181   0.0000       6.965673       189.5456 
 2182   0.0000       6.968148       189.6129 
 2183   0.0000       6.973412       189.7562 
 2184   0.0000       6.981925       189.9878 
 2185   0.0000       6.987387       190.1365 
 2186   0.0000       6.992650       190.2797 
 2187   0.0000       6.995999       190.3708 
 2188   0.0000       7.002191       190.5393 
 2189   0.0000       7.004696       190.6075 
 2190   0.0000       7.008592       190.7135 
 2191   0.0000       7.013789       190.8549 
 2192   0.0000       7.018349       190.9790 
 2193   0.0000       7.027861       191.2378 
 2194   0.0000       7.037758       191.5071 
 2195   0.0000       7.043415       191.6611 
 2196   0.0000       7.053178       191.9267 
 2197   0.0000       7.058842       192.0809 
 2198   0.0000       7.066708       192.2949 
 2199   0.0000       7.076932       192.5731 
 2200   0.0000       7.086976       192.8464 
 2201   0.0000       7.096109       193.0949 
 2202   0.0000       7.104206       193.3153 
 2203   0.0000       7.108309       193.4269 
 2204   0.0000       7.119165       193.7223 
 2205   0.0000       7.125369       193.8912 
 2206   0.0000       7.127687       193.9542 
 2207   0.0000       7.157013       194.7522 
 2208   0.0000       7.162639       194.9053 
 2209   0.0000       7.181791       195.4265 
 2210   0.0000       7.183129       195.4629 
 2211   0.0000       7.188679       195.6139 
 2212   0.0000       7.203269       196.0109 
 2213   0.0000       7.211701       196.2404 
 2214   0.0000       7.222560       196.5359 
 2215   0.0000       7.223108       196.5508 
 2216   0.0000       7.231460       196.7780 
 2217   0.0000       7.238363       196.9659 
 2218   0.0000       7.240706       197.0296 
 2219   0.0000       7.245827       197.1690 
 2220   0.0000       7.248355       197.2378 
 2221   0.0000       7.257070       197.4749 
 2222   0.0000       7.262663       197.6271 
 2223   0.0000       7.275090       197.9653 
 2224   0.0000       7.277459       198.0297 
 2225   0.0000       7.286980       198.2888 
 2226   0.0000       7.289433       198.3556 
 2227   0.0000       7.293075       198.4547 
 2228   0.0000       7.300413       198.6543 
 2229   0.0000       7.313531       199.0113 
 2230   0.0000       7.315530       199.0657 
 2231   0.0000       7.324420       199.3076 
 2232   0.0000       7.337871       199.6736 
 2233   0.0000       7.339883       199.7284 
 2234   0.0000       7.341946       199.7845 
 2235   0.0000       7.348651       199.9669 
 2236   0.0000       7.354988       200.1394 
 2237   0.0000       7.365758       200.4325 
 2238   0.0000       7.370410       200.5590 
 2239   0.0000       7.374493       200.6702 
 2240   0.0000       7.376377       200.7214 
 2241   0.0000       7.381603       200.8636 
 2242   0.0000       7.383612       200.9183 
 2243   0.0000       7.390710       201.1115 
 2244   0.0000       7.395162       201.2326 
 2245   0.0000       7.404198       201.4785 
 2246   0.0000       7.410686       201.6550 
 2247   0.0000       7.417166       201.8314 
 2248   0.0000       7.418195       201.8594 
 2249   0.0000       7.421456       201.9481 
 2250   0.0000       7.439066       202.4273 
 2251   0.0000       7.441204       202.4854 
 2252   0.0000       7.446866       202.6395 
 2253   0.0000       7.451887       202.7762 
 2254   0.0000       7.460450       203.0092 
 2255   0.0000       7.466221       203.1662 
 2256   0.0000       7.468676       203.2330 
 2257   0.0000       7.473057       203.3522 
 2258   0.0000       7.475409       203.4162 
 2259   0.0000       7.478757       203.5073 
 2260   0.0000       7.485879       203.7011 
 2261   0.0000       7.495659       203.9673 
 2262   0.0000       7.505691       204.2402 
 2263   0.0000       7.507800       204.2976 
 2264   0.0000       7.519000       204.6024 
 2265   0.0000       7.520778       204.6508 
 2266   0.0000       7.539114       205.1497 
 2267   0.0000       7.540811       205.1959 
 2268   0.0000       7.548885       205.4156 
 2269   0.0000       7.555137       205.5857 
 2270   0.0000       7.563225       205.8058 
 2271   0.0000       7.576828       206.1760 
 2272   0.0000       7.586988       206.4525 
 2273   0.0000       7.594550       206.6582 
 2274   0.0000       7.596887       206.7218 
 2275   0.0000       7.609990       207.0784 
 2276   0.0000       7.614255       207.1944 
 2277   0.0000       7.678710       208.9483 
 2278   0.0000       7.692323       209.3188 
 2279   0.0000       7.763996       211.2691 
 2280   0.0000       7.996662       217.6002 
 2281   0.0000       8.021172       218.2672 
 2282   0.0000       8.079035       219.8417 
 2283   0.0000       8.081478       219.9082 
 2284   0.0000       8.095126       220.2796 
 2285   0.0000       8.144461       221.6221 
 2286   0.0000       8.154859       221.9050 
 2287   0.0000       8.157902       221.9878 
 2288   0.0000       8.160818       222.0671 
 2289   0.0000       8.162948       222.1251 
 2290   0.0000       8.168647       222.2802 
 2291   0.0000       8.174576       222.4415 
 2292   0.0000       8.200493       223.1468 
 2293   0.0000       8.211710       223.4520 
 2294   0.0000       8.212375       223.4701 
 2295   0.0000       8.232253       224.0110 
 2296   0.0000       8.236519       224.1271 
 2297   0.0000       8.258233       224.7179 
 2298   0.0000       8.262603       224.8369 
 2299   0.0000       8.271172       225.0700 
 2300   0.0000       8.280891       225.3345 
 2301   0.0000       8.284673       225.4374 
 2302   0.0000       8.291619       225.6264 
 2303   0.0000       8.299643       225.8448 
 2304   0.0000       8.328106       226.6193 
 2305   0.0000       8.392395       228.3687 
 2306   0.0000       8.405846       228.7347 
 2307   0.0000       8.439339       229.6461 
 2308   0.0000      12.900727       351.0466 
 2309   0.0000      12.936691       352.0253 
 2310   0.0000      12.994645       353.6023 
 2311   0.0000      13.318532       362.4157 
 2312   0.0000      13.464482       366.3872 
 2313   0.0000      13.517212       367.8220 
 2314   0.0000      13.671061       372.0085 
 2315   0.0000      13.706823       372.9816 
 2316   0.0000      13.718823       373.3082 
 2317   0.0000      13.816444       375.9646 
 2318   0.0000      13.868387       377.3780 
 2319   0.0000      13.875368       377.5680 
 2320   0.0000      13.886859       377.8806 
 2321   0.0000      13.926864       378.9692 
 2322   0.0000      14.014525       381.3546 
 2323   0.0000      14.139218       384.7477 
 2324   0.0000      14.167594       385.5198 
 2325   0.0000      14.216270       386.8444 
 2326   0.0000      14.270443       388.3185 
 2327   0.0000      14.301999       389.1772 
 2328   0.0000      14.438980       392.9046 
 2329   0.0000      14.457237       393.4014 
 2330   0.0000      14.560442       396.2098 
 2331   0.0000      14.656421       398.8215 
 2332   0.0000      14.774069       402.0228 
 2333   0.0000      15.079338       410.3296 
 2334   0.0000      15.155480       412.4016 
 2335   0.0000      15.506866       421.9633 
 2336   0.0000      15.736152       428.2025 
 2337   0.0000      16.157273       439.6617 
 2338   0.0000      16.340640       444.6514 
 2339   0.0000      16.843594       458.3375 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.405008
   1 H :    0.190343
   2 H :    0.183633
   3 C :   -0.233807
   4 H :    0.188917
   5 H :    0.178671
   6 C :    0.055126
   7 H :    0.055342
   8 H :    0.159368
   9 C :   -0.056271
  10 H :    0.129388
  11 H :    0.208831
  12 O :   -0.590200
  13 H :    0.183615
  14 O :   -0.531588
  15 H :    0.211390
  16 O :   -0.541248
  17 H :    0.286856
  18 H :    0.236623
  19 O :   -0.532137
  20 H :    0.224858
  21 H :    0.288834
  22 O :   -0.623906
  23 H :    0.256520
  24 H :    0.382433
  25 O :   -0.490601
  26 H :    0.244014
  27 H :    0.235240
  28 O :   -0.532492
  29 H :    0.195556
  30 H :    0.306033
  31 O :   -0.555856
  32 H :    0.318960
  33 H :    0.273768
  34 O :   -0.552077
  35 H :    0.283971
  36 H :    0.303307
  37 O :   -0.368692
  38 H :    0.180543
  39 H :    0.207415
  40 O :   -0.469653
  41 H :    0.234996
  42 H :    0.223379
  43 O :   -0.544289
  44 H :    0.278313
  45 H :    0.258948
  46 O :   -0.427880
  47 H :    0.220647
  48 H :    0.205479
  49 O :   -0.669557
  50 H :    0.306376
  51 H :    0.356248
  52 O :   -0.683128
  53 H :    0.371555
  54 H :    0.284235
  55 O :   -0.665249
  56 H :    0.337040
  57 H :    0.345630
  58 O :   -0.518350
  59 H :    0.298057
  60 H :    0.246797
  61 O :   -0.670302
  62 H :    0.373931
  63 H :    0.314944
  64 O :   -0.594274
  65 H :    0.254179
  66 H :    0.323592
  67 O :   -0.505642
  68 H :    0.257430
  69 H :    0.261219
  70 O :   -0.442583
  71 H :    0.249425
  72 H :    0.208924
  73 O :   -0.631593
  74 H :    0.301573
  75 H :    0.341219
  76 O :   -0.531368
  77 H :    0.309842
  78 H :    0.268800
  79 O :   -0.581324
  80 H :    0.297783
  81 H :    0.274058
  82 O :   -0.544121
  83 H :    0.332915
  84 H :    0.238590
  85 O :   -0.446687
  86 H :    0.252105
  87 H :    0.182857
  88 O :   -0.592037
  89 H :    0.304448
  90 H :    0.272408
  91 O :   -0.727979
  92 H :    0.348962
  93 H :    0.353436
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 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
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.615501
   1 H :    0.129108
   2 H :    0.174557
   3 C :   -0.437294
   4 H :    0.203978
   5 H :    0.203089
   6 C :   -0.500485
   7 H :    0.215822
   8 H :    0.193090
   9 C :   -0.699835
  10 H :    0.151015
  11 H :    0.186199
  12 O :    0.321412
  13 H :   -0.079024
  14 O :    0.277022
  15 H :   -0.039758
  16 O :    0.243288
  17 H :   -0.123111
  18 H :   -0.151801
  19 O :    0.271585
  20 H :   -0.104614
  21 H :   -0.115912
  22 O :    0.215761
  23 H :   -0.110681
  24 H :   -0.074092
  25 O :    0.280014
  26 H :   -0.083764
  27 H :   -0.145692
  28 O :    0.276042
  29 H :   -0.097717
  30 H :   -0.204781
  31 O :    0.243870
  32 H :   -0.081006
  33 H :   -0.075810
  34 O :    0.282794
  35 H :   -0.115286
  36 H :   -0.079247
  37 O :    0.312867
  38 H :   -0.110724
  39 H :   -0.124604
  40 O :    0.228601
  41 H :   -0.219956
  42 H :   -0.051495
  43 O :    0.193172
  44 H :   -0.104639
  45 H :   -0.129861
  46 O :    0.308731
  47 H :   -0.110959
  48 H :   -0.158716
  49 O :    0.191196
  50 H :   -0.172191
  51 H :   -0.078601
  52 O :    0.105871
  53 H :   -0.015039
  54 H :   -0.121366
  55 O :    0.255923
  56 H :   -0.143560
  57 H :   -0.038068
  58 O :    0.205121
  59 H :   -0.086204
  60 H :   -0.077510
  61 O :    0.184311
  62 H :   -0.012375
  63 H :   -0.175497
  64 O :    0.171986
  65 H :   -0.178559
  66 H :   -0.037203
  67 O :    0.263379
  68 H :   -0.105909
  69 H :   -0.177451
  70 O :    0.354905
  71 H :   -0.088728
  72 H :   -0.190866
  73 O :    0.226078
  74 H :   -0.104985
  75 H :   -0.122482
  76 O :    0.299874
  77 H :   -0.050453
  78 H :   -0.144880
  79 O :    0.275563
  80 H :   -0.162889
  81 H :   -0.100934
  82 O :    0.207569
  83 H :   -0.013131
  84 H :   -0.194282
  85 O :    0.312401
  86 H :   -0.147021
  87 H :   -0.201813
  88 O :    0.188573
  89 H :   -0.147938
  90 H :   -0.097896
  91 O :    0.142811
  92 H :   -0.064707
  93 H :   -0.098679
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 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
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589739  s :     2.589739
      pz      :     0.866291  p :     2.520193
      px      :     0.850150
      py      :     0.803752
      dz2     :     0.120003  d :     1.028758
      dxz     :     0.219722
      dyz     :     0.231239
      dx2y2   :     0.191569
      dxy     :     0.266226
      f0      :     0.030464  f :     0.476811
      f+1     :     0.068973
      f-1     :     0.065513
      f+2     :     0.065201
      f-2     :     0.071164
      f+3     :     0.087178
      f-3     :     0.088318
  1 H s       :     0.681127  s :     0.681127
      pz      :     0.060541  p :     0.159362
      px      :     0.044631
      py      :     0.054190
      dz2     :     0.006470  d :     0.030403
      dxz     :     0.006790
      dyz     :     0.008674
      dx2y2   :     0.004093
      dxy     :     0.004375
  2 H s       :     0.671047  s :     0.671047
      pz      :     0.047162  p :     0.130213
      px      :     0.042547
      py      :     0.040504
      dz2     :     0.004828  d :     0.024184
      dxz     :     0.005987
      dyz     :     0.004726
      dx2y2   :     0.003358
      dxy     :     0.005285
  3 C s       :     2.586427  s :     2.586427
      pz      :     0.858547  p :     2.599253
      px      :     0.877965
      py      :     0.862741
      dz2     :     0.108985  d :     0.892298
      dxz     :     0.192767
      dyz     :     0.221129
      dx2y2   :     0.161611
      dxy     :     0.207806
      f0      :     0.024639  f :     0.359316
      f+1     :     0.055424
      f-1     :     0.045606
      f+2     :     0.057802
      f-2     :     0.058003
      f+3     :     0.060704
      f-3     :     0.057137
  4 H s       :     0.646738  s :     0.646738
      pz      :     0.043237  p :     0.125974
      px      :     0.032769
      py      :     0.049969
      dz2     :     0.004192  d :     0.023310
      dxz     :     0.003771
      dyz     :     0.006281
      dx2y2   :     0.004313
      dxy     :     0.004753
  5 H s       :     0.631590  s :     0.631590
      pz      :     0.054558  p :     0.140396
      px      :     0.044537
      py      :     0.041301
      dz2     :     0.006329  d :     0.024925
      dxz     :     0.006032
      dyz     :     0.005970
      dx2y2   :     0.002809
      dxy     :     0.003785
  6 C s       :     2.579274  s :     2.579274
      pz      :     0.858513  p :     2.600046
      px      :     0.878450
      py      :     0.863083
      dz2     :     0.110179  d :     0.945329
      dxz     :     0.197884
      dyz     :     0.244598
      dx2y2   :     0.170102
      dxy     :     0.222566
      f0      :     0.023642  f :     0.375837
      f+1     :     0.058221
      f-1     :     0.051187
      f+2     :     0.064884
      f-2     :     0.056859
      f+3     :     0.060594
      f-3     :     0.060450
  7 H s       :     0.627058  s :     0.627058
      pz      :     0.048775  p :     0.133525
      px      :     0.042265
      py      :     0.042485
      dz2     :     0.004842  d :     0.023595
      dxz     :     0.005230
      dyz     :     0.005378
      dx2y2   :     0.003509
      dxy     :     0.004637
  8 H s       :     0.643786  s :     0.643786
      pz      :     0.051469  p :     0.137745
      px      :     0.037857
      py      :     0.048419
      dz2     :     0.005625  d :     0.025379
      dxz     :     0.004914
      dyz     :     0.006927
      dx2y2   :     0.003621
      dxy     :     0.004292
  9 C s       :     2.573458  s :     2.573458
      pz      :     0.840914  p :     2.532718
      px      :     0.855930
      py      :     0.835874
      dz2     :     0.168266  d :     1.093097
      dxz     :     0.255476
      dyz     :     0.269962
      dx2y2   :     0.168912
      dxy     :     0.230481
      f0      :     0.053323  f :     0.500561
      f+1     :     0.075905
      f-1     :     0.082966
      f+2     :     0.095863
      f-2     :     0.073530
      f+3     :     0.060001
      f-3     :     0.058972
 10 H s       :     0.668701  s :     0.668701
      pz      :     0.061280  p :     0.152168
      px      :     0.045538
      py      :     0.045350
      dz2     :     0.006693  d :     0.028116
      dxz     :     0.007231
      dyz     :     0.005921
      dx2y2   :     0.002763
      dxy     :     0.005508
 11 H s       :     0.639196  s :     0.639196
      pz      :     0.047342  p :     0.148865
      px      :     0.049961
      py      :     0.051563
      dz2     :     0.003591  d :     0.025740
      dxz     :     0.005480
      dyz     :     0.006339
      dx2y2   :     0.004986
      dxy     :     0.005344
 12 O s       :     3.101802  s :     3.101802
      pz      :     1.431438  p :     4.178879
      px      :     1.313124
      py      :     1.434317
      dz2     :     0.069319  d :     0.323128
      dxz     :     0.071803
      dyz     :     0.063612
      dx2y2   :     0.056626
      dxy     :     0.061768
      f0      :     0.008016  f :     0.074779
      f+1     :     0.010323
      f-1     :     0.013599
      f+2     :     0.016840
      f-2     :     0.011877
      f+3     :     0.008017
      f-3     :     0.006108
 13 H s       :     0.576516  s :     0.576516
      pz      :     0.114372  p :     0.401171
      px      :     0.181027
      py      :     0.105772
      dz2     :     0.013500  d :     0.101337
      dxz     :     0.026830
      dyz     :     0.008960
      dx2y2   :     0.026947
      dxy     :     0.025100
 14 O s       :     3.123003  s :     3.123003
      pz      :     1.313309  p :     4.194693
      px      :     1.454408
      py      :     1.426976
      dz2     :     0.055892  d :     0.333188
      dxz     :     0.067159
      dyz     :     0.073483
      dx2y2   :     0.073756
      dxy     :     0.062898
      f0      :     0.005888  f :     0.072094
      f+1     :     0.010165
      f-1     :     0.009968
      f+2     :     0.010517
      f-2     :     0.012445
      f+3     :     0.011704
      f-3     :     0.011406
 15 H s       :     0.576031  s :     0.576031
      pz      :     0.160734  p :     0.366670
      px      :     0.110177
      py      :     0.095759
      dz2     :     0.032567  d :     0.097057
      dxz     :     0.026503
      dyz     :     0.024663
      dx2y2   :     0.006049
      dxy     :     0.007276
 16 O s       :     3.187885  s :     3.187885
      pz      :     1.593715  p :     4.463538
      px      :     1.273229
      py      :     1.596594
      dz2     :     0.007016  d :     0.087618
      dxz     :     0.025549
      dyz     :     0.014698
      dx2y2   :     0.019562
      dxy     :     0.020794
      f0      :     0.001996  f :     0.017672
      f+1     :     0.000517
      f-1     :     0.001017
      f+2     :     0.003691
      f-2     :     0.005288
      f+3     :     0.000797
      f-3     :     0.004366
 17 H s       :     0.623946  s :     0.623946
      pz      :     0.123456  p :     0.403719
      px      :     0.159640
      py      :     0.120623
      dz2     :     0.011689  d :     0.095446
      dxz     :     0.028642
      dyz     :     0.005228
      dx2y2   :     0.021108
      dxy     :     0.028779
 18 H s       :     0.621956  s :     0.621956
      pz      :     0.147185  p :     0.429635
      px      :     0.147619
      py      :     0.134831
      dz2     :     0.018625  d :     0.100210
      dxz     :     0.023087
      dyz     :     0.013216
      dx2y2   :     0.021598
      dxy     :     0.023683
 19 O s       :     3.170490  s :     3.170490
      pz      :     1.536879  p :     4.421357
      px      :     1.294262
      py      :     1.590216
      dz2     :     0.014546  d :     0.119737
      dxz     :     0.046846
      dyz     :     0.010301
      dx2y2   :     0.024856
      dxy     :     0.023188
      f0      :     0.001870  f :     0.016831
      f+1     :     0.003567
      f-1     :     0.000750
      f+2     :     0.003623
      f-2     :     0.001968
      f+3     :     0.001791
      f-3     :     0.003264
 20 H s       :     0.619314  s :     0.619314
      pz      :     0.159705  p :     0.388835
      px      :     0.121025
      py      :     0.108105
      dz2     :     0.023995  d :     0.096465
      dxz     :     0.025223
      dyz     :     0.015503
      dx2y2   :     0.013383
      dxy     :     0.018362
 21 H s       :     0.612996  s :     0.612996
      pz      :     0.110530  p :     0.404065
      px      :     0.170815
      py      :     0.122719
      dz2     :     0.009419  d :     0.098851
      dxz     :     0.028836
      dyz     :     0.005712
      dx2y2   :     0.025860
      dxy     :     0.029024
 22 O s       :     3.206946  s :     3.206946
      pz      :     1.424321  p :     4.444789
      px      :     1.481915
      py      :     1.538554
      dz2     :     0.008101  d :     0.110483
      dxz     :     0.034524
      dyz     :     0.024446
      dx2y2   :     0.027491
      dxy     :     0.015922
      f0      :     0.002556  f :     0.022020
      f+1     :     0.003138
      f-1     :     0.001205
      f+2     :     0.005319
      f-2     :     0.004547
      f+3     :     0.003696
      f-3     :     0.001559
 23 H s       :     0.616236  s :     0.616236
      pz      :     0.121006  p :     0.400567
      px      :     0.175291
      py      :     0.104270
      dz2     :     0.021272  d :     0.093878
      dxz     :     0.024009
      dyz     :     0.011605
      dx2y2   :     0.018260
      dxy     :     0.018731
 24 H s       :     0.581647  s :     0.581647
      pz      :     0.139431  p :     0.404509
      px      :     0.119530
      py      :     0.145548
      dz2     :     0.021199  d :     0.087936
      dxz     :     0.017974
      dyz     :     0.019316
      dx2y2   :     0.014426
      dxy     :     0.015021
 25 O s       :     3.162360  s :     3.162360
      pz      :     1.517703  p :     4.445003
      px      :     1.405040
      py      :     1.522261
      dz2     :     0.014443  d :     0.097033
      dxz     :     0.024014
      dyz     :     0.026807
      dx2y2   :     0.011256
      dxy     :     0.020513
      f0      :     0.001326  f :     0.015590
      f+1     :     0.003263
      f-1     :     0.002203
      f+2     :     0.001171
      f-2     :     0.002867
      f+3     :     0.001265
      f-3     :     0.003495
 26 H s       :     0.613836  s :     0.613836
      pz      :     0.155316  p :     0.374750
      px      :     0.104455
      py      :     0.114979
      dz2     :     0.025194  d :     0.095177
      dxz     :     0.020332
      dyz     :     0.022246
      dx2y2   :     0.015419
      dxy     :     0.011986
 27 H s       :     0.623104  s :     0.623104
      pz      :     0.117038  p :     0.417704
      px      :     0.170215
      py      :     0.130451
      dz2     :     0.010033  d :     0.104884
      dxz     :     0.025138
      dyz     :     0.010051
      dx2y2   :     0.033567
      dxy     :     0.026096
 28 O s       :     3.164049  s :     3.164049
      pz      :     1.559436  p :     4.417142
      px      :     1.496133
      py      :     1.361573
      dz2     :     0.018617  d :     0.122665
      dxz     :     0.024145
      dyz     :     0.022012
      dx2y2   :     0.040158
      dxy     :     0.017732
      f0      :     0.002846  f :     0.020102
      f+1     :     0.001985
      f-1     :     0.000839
      f+2     :     0.004559
      f-2     :     0.003847
      f+3     :     0.000945
      f-3     :     0.005080
 29 H s       :     0.619800  s :     0.619800
      pz      :     0.129985  p :     0.382195
      px      :     0.159952
      py      :     0.092258
      dz2     :     0.017565  d :     0.095723
      dxz     :     0.022053
      dyz     :     0.012849
      dx2y2   :     0.025368
      dxy     :     0.017888
 30 H s       :     0.605291  s :     0.605291
      pz      :     0.138751  p :     0.492208
      px      :     0.103930
      py      :     0.249527
      dz2     :     0.013353  d :     0.107283
      dxz     :     0.003108
      dyz     :     0.035248
      dx2y2   :     0.023789
      dxy     :     0.031785
 31 O s       :     3.194580  s :     3.194580
      pz      :     1.424412  p :     4.444406
      px      :     1.563104
      py      :     1.456890
      dz2     :     0.036475  d :     0.097122
      dxz     :     0.014497
      dyz     :     0.011433
      dx2y2   :     0.016259
      dxy     :     0.018459
      f0      :     0.005278  f :     0.020021
      f+1     :     0.003647
      f-1     :     0.004097
      f+2     :     0.000485
      f-2     :     0.000753
      f+3     :     0.004369
      f-3     :     0.001392
 32 H s       :     0.611786  s :     0.611786
      pz      :     0.085576  p :     0.369594
      px      :     0.121716
      py      :     0.162301
      dz2     :     0.008740  d :     0.099627
      dxz     :     0.006922
      dyz     :     0.022525
      dx2y2   :     0.033020
      dxy     :     0.028420
 33 H s       :     0.611201  s :     0.611201
      pz      :     0.175323  p :     0.365921
      px      :     0.102020
      py      :     0.088578
      dz2     :     0.036285  d :     0.098687
      dxz     :     0.030341
      dyz     :     0.026147
      dx2y2   :     0.003132
      dxy     :     0.002782
 34 O s       :     3.187789  s :     3.187789
      pz      :     1.502183  p :     4.425965
      px      :     1.591970
      py      :     1.331812
      dz2     :     0.019856  d :     0.084963
      dxz     :     0.009051
      dyz     :     0.018583
      dx2y2   :     0.022746
      dxy     :     0.014728
      f0      :     0.002475  f :     0.018488
      f+1     :     0.002513
      f-1     :     0.005029
      f+2     :     0.002004
      f-2     :     0.001465
      f+3     :     0.000852
      f-3     :     0.004151
 35 H s       :     0.627207  s :     0.627207
      pz      :     0.170557  p :     0.385586
      px      :     0.122522
      py      :     0.092507
      dz2     :     0.033752  d :     0.102493
      dxz     :     0.026915
      dyz     :     0.021594
      dx2y2   :     0.010985
      dxy     :     0.009247
 36 H s       :     0.614958  s :     0.614958
      pz      :     0.102265  p :     0.366357
      px      :     0.105898
      py      :     0.158194
      dz2     :     0.008570  d :     0.097932
      dxz     :     0.002714
      dyz     :     0.030985
      dx2y2   :     0.024394
      dxy     :     0.031269
 37 O s       :     3.181913  s :     3.181913
      pz      :     1.408152  p :     4.400095
      px      :     1.592107
      py      :     1.399837
      dz2     :     0.024162  d :     0.086379
      dxz     :     0.019051
      dyz     :     0.008311
      dx2y2   :     0.026590
      dxy     :     0.008265
      f0      :     0.002512  f :     0.018746
      f+1     :     0.004810
      f-1     :     0.002969
      f+2     :     0.002728
      f-2     :     0.000633
      f+3     :     0.001378
      f-3     :     0.003717
 38 H s       :     0.626773  s :     0.626773
      pz      :     0.158213  p :     0.381630
      px      :     0.131554
      py      :     0.091862
      dz2     :     0.033706  d :     0.102321
      dxz     :     0.030051
      dyz     :     0.024811
      dx2y2   :     0.007548
      dxy     :     0.006206
 39 H s       :     0.623847  s :     0.623847
      pz      :     0.096051  p :     0.397201
      px      :     0.115668
      py      :     0.185481
      dz2     :     0.012406  d :     0.103556
      dxz     :     0.001916
      dyz     :     0.028757
      dx2y2   :     0.025632
      dxy     :     0.034845
 40 O s       :     3.212752  s :     3.212752
      pz      :     1.568292  p :     4.469185
      px      :     1.613040
      py      :     1.287852
      dz2     :     0.003460  d :     0.070714
      dxz     :     0.007999
      dyz     :     0.029951
      dx2y2   :     0.010154
      dxy     :     0.019149
      f0      :     0.002548  f :     0.018748
      f+1     :     0.000591
      f-1     :     0.001628
      f+2     :     0.003713
      f-2     :     0.006338
      f+3     :     0.003703
      f-3     :     0.000227
 41 H s       :     0.638145  s :     0.638145
      pz      :     0.167892  p :     0.469369
      px      :     0.153648
      py      :     0.147829
      dz2     :     0.024871  d :     0.112442
      dxz     :     0.015834
      dyz     :     0.024947
      dx2y2   :     0.022869
      dxy     :     0.023921
 42 H s       :     0.617149  s :     0.617149
      pz      :     0.121136  p :     0.344769
      px      :     0.113235
      py      :     0.110399
      dz2     :     0.015749  d :     0.089576
      dxz     :     0.010195
      dyz     :     0.023554
      dx2y2   :     0.018056
      dxy     :     0.022023
 43 O s       :     3.219145  s :     3.219145
      pz      :     1.488650  p :     4.503790
      px      :     1.584786
      py      :     1.430354
      dz2     :     0.012764  d :     0.067243
      dxz     :     0.018209
      dyz     :     0.011501
      dx2y2   :     0.022105
      dxy     :     0.002664
      f0      :     0.001112  f :     0.016650
      f+1     :     0.004130
      f-1     :     0.002129
      f+2     :     0.004407
      f-2     :     0.000227
      f+3     :     0.001084
      f-3     :     0.003562
 44 H s       :     0.619203  s :     0.619203
      pz      :     0.102128  p :     0.394270
      px      :     0.098702
      py      :     0.193440
      dz2     :     0.012636  d :     0.091166
      dxz     :     0.002893
      dyz     :     0.024632
      dx2y2   :     0.024544
      dxy     :     0.026461
 45 H s       :     0.638477  s :     0.638477
      pz      :     0.154576  p :     0.389897
      px      :     0.142613
      py      :     0.092707
      dz2     :     0.032651  d :     0.101487
      dxz     :     0.026371
      dyz     :     0.019166
      dx2y2   :     0.012379
      dxy     :     0.010921
 46 O s       :     3.165590  s :     3.165590
      pz      :     1.601481  p :     4.407450
      px      :     1.290808
      py      :     1.515160
      dz2     :     0.010532  d :     0.099303
      dxz     :     0.020665
      dyz     :     0.012424
      dx2y2   :     0.013390
      dxy     :     0.042293
      f0      :     0.001641  f :     0.018925
      f+1     :     0.001131
      f-1     :     0.001390
      f+2     :     0.001688
      f-2     :     0.004169
      f+3     :     0.003689
      f-3     :     0.005217
 47 H s       :     0.624419  s :     0.624419
      pz      :     0.129148  p :     0.382598
      px      :     0.130199
      py      :     0.123251
      dz2     :     0.017576  d :     0.103941
      dxz     :     0.026900
      dyz     :     0.010127
      dx2y2   :     0.021521
      dxy     :     0.027816
 48 H s       :     0.623008  s :     0.623008
      pz      :     0.119792  p :     0.429287
      px      :     0.124234
      py      :     0.185260
      dz2     :     0.008832  d :     0.106421
      dxz     :     0.020294
      dyz     :     0.018481
      dx2y2   :     0.033890
      dxy     :     0.024924
 49 O s       :     3.207898  s :     3.207898
      pz      :     1.331076  p :     4.506378
      px      :     1.624827
      py      :     1.550475
      dz2     :     0.032358  d :     0.078962
      dxz     :     0.009742
      dyz     :     0.022835
      dx2y2   :     0.005613
      dxy     :     0.008415
      f0      :     0.005202  f :     0.015566
      f+1     :     0.000887
      f-1     :     0.003382
      f+2     :     0.001370
      f-2     :     0.002894
      f+3     :     0.001318
      f-3     :     0.000514
 50 H s       :     0.604204  s :     0.604204
      pz      :     0.250556  p :     0.472265
      px      :     0.108242
      py      :     0.113467
      dz2     :     0.029913  d :     0.095722
      dxz     :     0.031028
      dyz     :     0.031347
      dx2y2   :     0.001663
      dxy     :     0.001770
 51 H s       :     0.613655  s :     0.613655
      pz      :     0.093484  p :     0.368819
      px      :     0.126123
      py      :     0.149212
      dz2     :     0.019338  d :     0.096127
      dxz     :     0.013666
      dyz     :     0.019592
      dx2y2   :     0.023022
      dxy     :     0.020509
 52 O s       :     3.249031  s :     3.249031
      pz      :     1.704614  p :     4.563247
      px      :     1.320888
      py      :     1.537745
      dz2     :     0.011628  d :     0.065702
      dxz     :     0.001872
      dyz     :     0.005796
      dx2y2   :     0.019117
      dxy     :     0.027289
      f0      :     0.001463  f :     0.016149
      f+1     :     0.002125
      f-1     :     0.001035
      f+2     :     0.000378
      f-2     :     0.000743
      f+3     :     0.005684
      f-3     :     0.004721
 53 H s       :     0.596927  s :     0.596927
      pz      :     0.096237  p :     0.333675
      px      :     0.142760
      py      :     0.094679
      dz2     :     0.007906  d :     0.084437
      dxz     :     0.025695
      dyz     :     0.003032
      dx2y2   :     0.020591
      dxy     :     0.027214
 54 H s       :     0.620493  s :     0.620493
      pz      :     0.114182  p :     0.406520
      px      :     0.108571
      py      :     0.183768
      dz2     :     0.010044  d :     0.094352
      dxz     :     0.010829
      dyz     :     0.022652
      dx2y2   :     0.028636
      dxy     :     0.022191
 55 O s       :     3.197969  s :     3.197969
      pz      :     1.401059  p :     4.459314
      px      :     1.555285
      py      :     1.502970
      dz2     :     0.018920  d :     0.070262
      dxz     :     0.012429
      dyz     :     0.014915
      dx2y2   :     0.008053
      dxy     :     0.015944
      f0      :     0.002915  f :     0.016532
      f+1     :     0.002142
      f-1     :     0.003562
      f+2     :     0.001905
      f-2     :     0.002262
      f+3     :     0.002960
      f-3     :     0.000786
 56 H s       :     0.628983  s :     0.628983
      pz      :     0.100547  p :     0.406811
      px      :     0.130864
      py      :     0.175400
      dz2     :     0.015865  d :     0.107766
      dxz     :     0.009535
      dyz     :     0.022704
      dx2y2   :     0.032352
      dxy     :     0.027310
 57 H s       :     0.598268  s :     0.598268
      pz      :     0.148377  p :     0.348648
      px      :     0.103798
      py      :     0.096473
      dz2     :     0.029947  d :     0.091153
      dxz     :     0.023542
      dyz     :     0.025426
      dx2y2   :     0.005362
      dxy     :     0.006875
 58 O s       :     3.225393  s :     3.225393
      pz      :     1.518976  p :     4.476942
      px      :     1.505147
      py      :     1.452820
      dz2     :     0.012346  d :     0.075128
      dxz     :     0.007091
      dyz     :     0.028300
      dx2y2   :     0.009655
      dxy     :     0.017735
      f0      :     0.001299  f :     0.017416
      f+1     :     0.001690
      f-1     :     0.004336
      f+2     :     0.003639
      f-2     :     0.002416
      f+3     :     0.000414
      f-3     :     0.003621
 59 H s       :     0.612973  s :     0.612973
      pz      :     0.105173  p :     0.374119
      px      :     0.160075
      py      :     0.108871
      dz2     :     0.009164  d :     0.099112
      dxz     :     0.023491
      dyz     :     0.011020
      dx2y2   :     0.032074
      dxy     :     0.023363
 60 H s       :     0.626422  s :     0.626422
      pz      :     0.149059  p :     0.358093
      px      :     0.089733
      py      :     0.119301
      dz2     :     0.028255  d :     0.092995
      dxz     :     0.015202
      dyz     :     0.024464
      dx2y2   :     0.011964
      dxy     :     0.013111
 61 O s       :     3.200875  s :     3.200875
      pz      :     1.377709  p :     4.513292
      px      :     1.630292
      py      :     1.505292
      dz2     :     0.020006  d :     0.086387
      dxz     :     0.018947
      dyz     :     0.027673
      dx2y2   :     0.012574
      dxy     :     0.007187
      f0      :     0.003496  f :     0.015135
      f+1     :     0.003569
      f-1     :     0.001040
      f+2     :     0.003414
      f-2     :     0.001481
      f+3     :     0.000307
      f-3     :     0.001828
 62 H s       :     0.591888  s :     0.591888
      pz      :     0.085872  p :     0.334037
      px      :     0.093322
      py      :     0.154842
      dz2     :     0.016284  d :     0.086450
      dxz     :     0.008316
      dyz     :     0.021709
      dx2y2   :     0.019295
      dxy     :     0.020847
 63 H s       :     0.611124  s :     0.611124
      pz      :     0.205379  p :     0.456597
      px      :     0.143434
      py      :     0.107784
      dz2     :     0.033576  d :     0.107776
      dxz     :     0.032953
      dyz     :     0.030092
      dx2y2   :     0.006009
      dxy     :     0.005147
 64 O s       :     3.216761  s :     3.216761
      pz      :     1.671149  p :     4.524223
      px      :     1.288418
      py      :     1.564656
      dz2     :     0.015073  d :     0.070260
      dxz     :     0.005610
      dyz     :     0.004518
      dx2y2   :     0.009641
      dxy     :     0.035419
      f0      :     0.001545  f :     0.016769
      f+1     :     0.001159
      f-1     :     0.001101
      f+2     :     0.000756
      f-2     :     0.002546
      f+3     :     0.002979
      f-3     :     0.006684
 65 H s       :     0.626796  s :     0.626796
      pz      :     0.129282  p :     0.446741
      px      :     0.139284
      py      :     0.178175
      dz2     :     0.011022  d :     0.105021
      dxz     :     0.021429
      dyz     :     0.016388
      dx2y2   :     0.030295
      dxy     :     0.025888
 66 H s       :     0.606784  s :     0.606784
      pz      :     0.105692  p :     0.341263
      px      :     0.119461
      py      :     0.116110
      dz2     :     0.010195  d :     0.089156
      dxz     :     0.022553
      dyz     :     0.008166
      dx2y2   :     0.021600
      dxy     :     0.026642
 67 O s       :     3.181025  s :     3.181025
      pz      :     1.482662  p :     4.443850
      px      :     1.463412
      py      :     1.497777
      dz2     :     0.006579  d :     0.094507
      dxz     :     0.034332
      dyz     :     0.018807
      dx2y2   :     0.022836
      dxy     :     0.011954
      f0      :     0.001742  f :     0.017239
      f+1     :     0.002602
      f-1     :     0.001349
      f+2     :     0.005200
      f-2     :     0.001371
      f+3     :     0.003092
      f-3     :     0.001882
 68 H s       :     0.632257  s :     0.632257
      pz      :     0.137363  p :     0.373978
      px      :     0.140735
      py      :     0.095879
      dz2     :     0.027707  d :     0.099673
      dxz     :     0.024227
      dyz     :     0.015491
      dx2y2   :     0.015568
      dxy     :     0.016680
 69 H s       :     0.614043  s :     0.614043
      pz      :     0.137196  p :     0.458702
      px      :     0.110997
      py      :     0.210508
      dz2     :     0.017374  d :     0.104706
      dxz     :     0.007578
      dyz     :     0.026855
      dx2y2   :     0.027367
      dxy     :     0.025532
 70 O s       :     3.152213  s :     3.152213
      pz      :     1.493038  p :     4.384909
      px      :     1.496881
      py      :     1.394990
      dz2     :     0.010399  d :     0.090744
      dxz     :     0.019044
      dyz     :     0.025909
      dx2y2   :     0.007112
      dxy     :     0.028280
      f0      :     0.002406  f :     0.017230
      f+1     :     0.002431
      f-1     :     0.003328
      f+2     :     0.000953
      f-2     :     0.004569
      f+3     :     0.002158
      f-3     :     0.001385
 71 H s       :     0.620762  s :     0.620762
      pz      :     0.153484  p :     0.369095
      px      :     0.115362
      py      :     0.100250
      dz2     :     0.027135  d :     0.098870
      dxz     :     0.022299
      dyz     :     0.021006
      dx2y2   :     0.016451
      dxy     :     0.011978
 72 H s       :     0.632432  s :     0.632432
      pz      :     0.130441  p :     0.443965
      px      :     0.136238
      py      :     0.177286
      dz2     :     0.013189  d :     0.114468
      dxz     :     0.013924
      dyz     :     0.028582
      dx2y2   :     0.033661
      dxy     :     0.025112
 73 O s       :     3.215112  s :     3.215112
      pz      :     1.519069  p :     4.436945
      px      :     1.366064
      py      :     1.551812
      dz2     :     0.026211  d :     0.100448
      dxz     :     0.012427
      dyz     :     0.027098
      dx2y2   :     0.022585
      dxy     :     0.012128
      f0      :     0.002818  f :     0.021416
      f+1     :     0.002391
      f-1     :     0.003095
      f+2     :     0.004022
      f-2     :     0.002706
      f+3     :     0.004928
      f-3     :     0.001458
 74 H s       :     0.621206  s :     0.621206
      pz      :     0.109477  p :     0.382121
      px      :     0.165875
      py      :     0.106770
      dz2     :     0.009314  d :     0.101658
      dxz     :     0.034429
      dyz     :     0.000840
      dx2y2   :     0.023526
      dxy     :     0.033548
 75 H s       :     0.585725  s :     0.585725
      pz      :     0.156868  p :     0.446513
      px      :     0.104741
      py      :     0.184904
      dz2     :     0.021447  d :     0.090244
      dxz     :     0.011370
      dyz     :     0.023016
      dx2y2   :     0.019674
      dxy     :     0.014737
 76 O s       :     3.182050  s :     3.182050
      pz      :     1.510660  p :     4.389297
      px      :     1.426951
      py      :     1.451686
      dz2     :     0.003862  d :     0.108644
      dxz     :     0.034467
      dyz     :     0.032969
      dx2y2   :     0.003167
      dxy     :     0.034180
      f0      :     0.003297  f :     0.020136
      f+1     :     0.002077
      f-1     :     0.002010
      f+2     :     0.000422
      f-2     :     0.008917
      f+3     :     0.001690
      f-3     :     0.001723
 77 H s       :     0.609030  s :     0.609030
      pz      :     0.126179  p :     0.348748
      px      :     0.117016
      py      :     0.105554
      dz2     :     0.016734  d :     0.092675
      dxz     :     0.020855
      dyz     :     0.017325
      dx2y2   :     0.021942
      dxy     :     0.015819
 78 H s       :     0.616519  s :     0.616519
      pz      :     0.154581  p :     0.427657
      px      :     0.126682
      py      :     0.146394
      dz2     :     0.019732  d :     0.100704
      dxz     :     0.019518
      dyz     :     0.021483
      dx2y2   :     0.023862
      dxy     :     0.016109
 79 O s       :     3.153772  s :     3.153772
      pz      :     1.591655  p :     4.418660
      px      :     1.382078
      py      :     1.444927
      dz2     :     0.017431  d :     0.129985
      dxz     :     0.012773
      dyz     :     0.027669
      dx2y2   :     0.047536
      dxy     :     0.024576
      f0      :     0.003051  f :     0.022020
      f+1     :     0.001839
      f-1     :     0.000782
      f+2     :     0.003482
      f-2     :     0.002064
      f+3     :     0.006371
      f-3     :     0.004432
 80 H s       :     0.610137  s :     0.610137
      pz      :     0.116514  p :     0.448103
      px      :     0.220956
      py      :     0.110632
      dz2     :     0.012908  d :     0.104649
      dxz     :     0.032742
      dyz     :     0.004432
      dx2y2   :     0.023652
      dxy     :     0.030915
 81 H s       :     0.605116  s :     0.605116
      pz      :     0.123156  p :     0.397008
      px      :     0.095331
      py      :     0.178521
      dz2     :     0.014813  d :     0.098810
      dxz     :     0.008400
      dyz     :     0.026385
      dx2y2   :     0.027861
      dxy     :     0.021352
 82 O s       :     3.210329  s :     3.210329
      pz      :     1.650477  p :     4.457262
      px      :     1.359817
      py      :     1.446968
      dz2     :     0.017308  d :     0.102687
      dxz     :     0.009421
      dyz     :     0.019551
      dx2y2   :     0.033676
      dxy     :     0.022730
      f0      :     0.001294  f :     0.022153
      f+1     :     0.002495
      f-1     :     0.003104
      f+2     :     0.000778
      f-2     :     0.001573
      f+3     :     0.007483
      f-3     :     0.005426
 83 H s       :     0.596608  s :     0.596608
      pz      :     0.096329  p :     0.330031
      px      :     0.075829
      py      :     0.157874
      dz2     :     0.008475  d :     0.086492
      dxz     :     0.004947
      dyz     :     0.024660
      dx2y2   :     0.028149
      dxy     :     0.020262
 84 H s       :     0.617112  s :     0.617112
      pz      :     0.121642  p :     0.469417
      px      :     0.235299
      py      :     0.112476
      dz2     :     0.008459  d :     0.107753
      dxz     :     0.037002
      dyz     :     0.002050
      dx2y2   :     0.023901
      dxy     :     0.036342
 85 O s       :     3.152202  s :     3.152202
      pz      :     1.555057  p :     4.441949
      px      :     1.345403
      py      :     1.541490
      dz2     :     0.008106  d :     0.076339
      dxz     :     0.022508
      dyz     :     0.010198
      dx2y2   :     0.022601
      dxy     :     0.012927
      f0      :     0.002416  f :     0.017109
      f+1     :     0.001165
      f-1     :     0.000712
      f+2     :     0.004601
      f-2     :     0.004174
      f+3     :     0.003792
      f-3     :     0.000248
 86 H s       :     0.617927  s :     0.617927
      pz      :     0.127271  p :     0.423319
      px      :     0.189908
      py      :     0.106140
      dz2     :     0.015036  d :     0.105774
      dxz     :     0.033386
      dyz     :     0.006666
      dx2y2   :     0.022383
      dxy     :     0.028303
 87 H s       :     0.654299  s :     0.654299
      pz      :     0.158096  p :     0.430822
      px      :     0.113760
      py      :     0.158966
      dz2     :     0.025337  d :     0.116692
      dxz     :     0.019496
      dyz     :     0.022936
      dx2y2   :     0.030163
      dxy     :     0.018760
 88 O s       :     3.211733  s :     3.211733
      pz      :     1.474905  p :     4.517187
      px      :     1.473963
      py      :     1.568318
      dz2     :     0.006868  d :     0.065980
      dxz     :     0.014444
      dyz     :     0.022671
      dx2y2   :     0.017691
      dxy     :     0.004306
      f0      :     0.001739  f :     0.016527
      f+1     :     0.001160
      f-1     :     0.003383
      f+2     :     0.004973
      f-2     :     0.000989
      f+3     :     0.002564
      f-3     :     0.001719
 89 H s       :     0.623214  s :     0.623214
      pz      :     0.165244  p :     0.425125
      px      :     0.095454
      py      :     0.164426
      dz2     :     0.030342  d :     0.099600
      dxz     :     0.018614
      dyz     :     0.024406
      dx2y2   :     0.013368
      dxy     :     0.012870
 90 H s       :     0.632100  s :     0.632100
      pz      :     0.098298  p :     0.369419
      px      :     0.170446
      py      :     0.100676
      dz2     :     0.015308  d :     0.096377
      dxz     :     0.024886
      dyz     :     0.005956
      dx2y2   :     0.024561
      dxy     :     0.025665
 91 O s       :     3.235732  s :     3.235732
      pz      :     1.446045  p :     4.536897
      px      :     1.405861
      py      :     1.684991
      dz2     :     0.030383  d :     0.066960
      dxz     :     0.009166
      dyz     :     0.004073
      dx2y2   :     0.019242
      dxy     :     0.004095
      f0      :     0.007433  f :     0.017600
      f+1     :     0.004921
      f-1     :     0.000457
      f+2     :     0.000345
      f-2     :     0.000119
      f+3     :     0.003004
      f-3     :     0.001320
 92 H s       :     0.586654  s :     0.586654
      pz      :     0.213532  p :     0.392723
      px      :     0.080438
      py      :     0.098753
      dz2     :     0.032805  d :     0.085330
      dxz     :     0.021569
      dyz     :     0.027508
      dx2y2   :     0.001777
      dxy     :     0.001670
 93 H s       :     0.620186  s :     0.620186
      pz      :     0.089379  p :     0.379933
      px      :     0.174314
      py      :     0.116239
      dz2     :     0.008523  d :     0.098560
      dxz     :     0.028636
      dyz     :     0.000654
      dx2y2   :     0.026074
      dxy     :     0.034673
 94 Q 
 95 Q 
 96 Q 
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
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104 Q 
105 Q 
106 Q 
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108 Q 
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114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
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159 Q 
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168 Q 
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178 Q 
179 Q 
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222 Q 
223 Q 
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314 Q 
315 Q 
316 Q 
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322 Q 
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324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
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335 Q 
336 Q 
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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 
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395 Q 
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397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
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405 Q 
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411 Q 
412 Q 
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414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
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426 Q 
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428 Q 
429 Q 
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431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
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441 Q 
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445 Q 
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447 Q 
448 Q 
449 Q 
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455 Q 
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458 Q 
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460 Q 
461 Q 
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475 Q 
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477 Q 
478 Q 
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484 Q 
485 Q 
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488 Q 
489 Q 
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505 Q 
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507 Q 
508 Q 
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516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
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524 Q 
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527 Q 
528 Q 
529 Q 
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531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 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      6.4050     6.0000    -0.4050     3.6195     3.6195    -0.0000
  1 H      0.8097     1.0000     0.1903     1.0004     1.0004     0.0000
  2 H      0.8164     1.0000     0.1836     0.9555     0.9555    -0.0000
  3 C      6.2338     6.0000    -0.2338     3.6431     3.6431     0.0000
  4 H      0.8111     1.0000     0.1889     0.9171     0.9171     0.0000
  5 H      0.8213     1.0000     0.1787     0.9424     0.9424     0.0000
  6 C      5.9449     6.0000     0.0551     3.1262     3.1262    -0.0000
  7 H      0.9447     1.0000     0.0553     1.0343     1.0343     0.0000
  8 H      0.8406     1.0000     0.1594     0.9488     0.9488    -0.0000
  9 C      6.0563     6.0000    -0.0563     3.4257     3.4257     0.0000
 10 H      0.8706     1.0000     0.1294     1.0434     1.0434     0.0000
 11 H      0.7912     1.0000     0.2088     0.9579     0.9579     0.0000
 12 O      8.5902     8.0000    -0.5902     1.7253     1.7253     0.0000
 13 H      0.8164     1.0000     0.1836     1.0268     1.0268    -0.0000
 14 O      8.5316     8.0000    -0.5316     1.8194     1.8194    -0.0000
 15 H      0.7886     1.0000     0.2114     0.9972     0.9972    -0.0000
 16 O      8.5412     8.0000    -0.5412     1.9398     1.9398    -0.0000
 17 H      0.7131     1.0000     0.2869     0.9249     0.9249    -0.0000
 18 H      0.7634     1.0000     0.2366     1.0005     1.0005     0.0000
 19 O      8.5321     8.0000    -0.5321     1.9693     1.9693     0.0000
 20 H      0.7751     1.0000     0.2249     1.0012     1.0012     0.0000
 21 H      0.7112     1.0000     0.2888     0.9816     0.9816     0.0000
 22 O      8.6239     8.0000    -0.6239     1.9261     1.9261     0.0000
 23 H      0.7435     1.0000     0.2565     0.9783     0.9783    -0.0000
 24 H      0.6176     1.0000     0.3824     0.8582     0.8582     0.0000
 25 O      8.4906     8.0000    -0.4906     1.9034     1.9034     0.0000
 26 H      0.7560     1.0000     0.2440     1.0108     1.0108    -0.0000
 27 H      0.7648     1.0000     0.2352     0.9900     0.9900     0.0000
 28 O      8.5325     8.0000    -0.5325     1.9115     1.9115    -0.0000
 29 H      0.8044     1.0000     0.1956     1.0358     1.0358    -0.0000
 30 H      0.6940     1.0000     0.3060     0.9113     0.9113    -0.0000
 31 O      8.5559     8.0000    -0.5559     1.9178     1.9178     0.0000
 32 H      0.6810     1.0000     0.3190     0.9206     0.9206     0.0000
 33 H      0.7262     1.0000     0.2738     0.9762     0.9762     0.0000
 34 O      8.5521     8.0000    -0.5521     1.9128     1.9128    -0.0000
 35 H      0.7160     1.0000     0.2840     0.9562     0.9562     0.0000
 36 H      0.6967     1.0000     0.3033     0.9308     0.9308    -0.0000
 37 O      8.3687     8.0000    -0.3687     1.9602     1.9602    -0.0000
 38 H      0.8195     1.0000     0.1805     1.0064     1.0064    -0.0000
 39 H      0.7926     1.0000     0.2074     0.9895     0.9895    -0.0000
 40 O      8.4697     8.0000    -0.4697     1.9418     1.9418     0.0000
 41 H      0.7650     1.0000     0.2350     0.9799     0.9799    -0.0000
 42 H      0.7766     1.0000     0.2234     1.0029     1.0029    -0.0000
 43 O      8.5443     8.0000    -0.5443     1.8620     1.8620     0.0000
 44 H      0.7217     1.0000     0.2783     0.9340     0.9340     0.0000
 45 H      0.7411     1.0000     0.2589     0.9814     0.9814     0.0000
 46 O      8.4279     8.0000    -0.4279     1.9252     1.9252     0.0000
 47 H      0.7794     1.0000     0.2206     0.9936     0.9936    -0.0000
 48 H      0.7945     1.0000     0.2055     1.0214     1.0214     0.0000
 49 O      8.6696     8.0000    -0.6696     1.8448     1.8448    -0.0000
 50 H      0.6936     1.0000     0.3064     0.9677     0.9677     0.0000
 51 H      0.6438     1.0000     0.3562     0.9151     0.9151    -0.0000
 52 O      8.6831     8.0000    -0.6831     1.8397     1.8397     0.0000
 53 H      0.6284     1.0000     0.3716     0.9080     0.9080     0.0000
 54 H      0.7158     1.0000     0.2842     0.9897     0.9897     0.0000
 55 O      8.6652     8.0000    -0.6652     1.9094     1.9094    -0.0000
 56 H      0.6630     1.0000     0.3370     0.8981     0.8981    -0.0000
 57 H      0.6544     1.0000     0.3456     0.9020     0.9020    -0.0000
 58 O      8.5183     8.0000    -0.5183     1.9750     1.9750    -0.0000
 59 H      0.7019     1.0000     0.2981     0.9634     0.9634    -0.0000
 60 H      0.7532     1.0000     0.2468     0.9807     0.9807    -0.0000
 61 O      8.6703     8.0000    -0.6703     1.8658     1.8658    -0.0000
 62 H      0.6261     1.0000     0.3739     0.9139     0.9139     0.0000
 63 H      0.6851     1.0000     0.3149     0.9923     0.9923    -0.0000
 64 O      8.5943     8.0000    -0.5943     1.8472     1.8472     0.0000
 65 H      0.7458     1.0000     0.2542     0.9896     0.9896     0.0000
 66 H      0.6764     1.0000     0.3236     0.9121     0.9121     0.0000
 67 O      8.5056     8.0000    -0.5056     1.8740     1.8740    -0.0000
 68 H      0.7426     1.0000     0.2574     0.9603     0.9603     0.0000
 69 H      0.7388     1.0000     0.2612     0.9981     0.9981     0.0000
 70 O      8.4426     8.0000    -0.4426     1.9736     1.9736    -0.0000
 71 H      0.7506     1.0000     0.2494     0.9647     0.9647    -0.0000
 72 H      0.7911     1.0000     0.2089     1.0049     1.0049    -0.0000
 73 O      8.6316     8.0000    -0.6316     1.9077     1.9077    -0.0000
 74 H      0.6984     1.0000     0.3016     0.9510     0.9510     0.0000
 75 H      0.6588     1.0000     0.3412     0.9046     0.9046    -0.0000
 76 O      8.5314     8.0000    -0.5314     1.9725     1.9725    -0.0000
 77 H      0.6902     1.0000     0.3098     0.9352     0.9352    -0.0000
 78 H      0.7312     1.0000     0.2688     0.9727     0.9727    -0.0000
 79 O      8.5813     8.0000    -0.5813     2.0770     2.0770    -0.0000
 80 H      0.7022     1.0000     0.2978     0.9340     0.9340     0.0000
 81 H      0.7259     1.0000     0.2741     0.9247     0.9247    -0.0000
 82 O      8.5441     8.0000    -0.5441     1.8495     1.8495    -0.0000
 83 H      0.6671     1.0000     0.3329     0.9211     0.9211     0.0000
 84 H      0.7614     1.0000     0.2386     1.0357     1.0357    -0.0000
 85 O      8.4467     8.0000    -0.4467     1.8753     1.8753    -0.0000
 86 H      0.7479     1.0000     0.2521     0.9471     0.9471     0.0000
 87 H      0.8171     1.0000     0.1829     1.0324     1.0324     0.0000
 88 O      8.5920     8.0000    -0.5920     1.8131     1.8131    -0.0000
 89 H      0.6956     1.0000     0.3044     0.9429     0.9429    -0.0000
 90 H      0.7276     1.0000     0.2724     0.9649     0.9649    -0.0000
 91 O      8.7280     8.0000    -0.7280     1.7338     1.7338     0.0000
 92 H      0.6510     1.0000     0.3490     0.8525     0.8525    -0.0000
 93 H      0.6466     1.0000     0.3534     0.8827     0.8827     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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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634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0735 B(  0-C ,  2-H ) :   1.0575 B(  0-C ,  3-C ) :   0.6099 
B(  0-C , 14-O ) :   0.7726 B(  3-C ,  4-H ) :   0.9418 B(  3-C ,  5-H ) :   0.9925 
B(  3-C ,  6-C ) :   0.7301 B(  6-C ,  7-H ) :   1.0360 B(  6-C ,  8-H ) :   0.9798 
B(  6-C ,  9-C ) :   0.6699 B(  6-C , 55-O ) :   0.1826 B(  9-C , 10-H ) :   1.0063 
B(  9-C , 11-H ) :   1.0465 B(  9-C , 12-O ) :   0.6549 B( 12-O , 13-H ) :   0.9854 
B( 14-O , 15-H ) :   0.9465 B( 16-O , 17-H ) :   0.9040 B( 16-O , 18-H ) :   0.9351 
B( 19-O , 20-H ) :   0.9416 B( 19-O , 21-H ) :   0.9218 B( 22-O , 23-H ) :   0.9238 
B( 22-O , 24-H ) :   0.8354 B( 25-O , 26-H ) :   0.9208 B( 25-O , 27-H ) :   0.9595 
B( 28-O , 29-H ) :   0.9415 B( 28-O , 30-H ) :   0.8749 B( 31-O , 32-H ) :   0.9092 
B( 31-O , 33-H ) :   0.9583 B( 34-O , 35-H ) :   0.9415 B( 34-O , 36-H ) :   0.9263 
B( 37-O , 38-H ) :   0.9866 B( 37-O , 39-H ) :   0.9629 B( 40-O , 41-H ) :   0.9413 
B( 40-O , 42-H ) :   0.9918 B( 43-O , 44-H ) :   0.8996 B( 43-O , 45-H ) :   0.9671 
B( 46-O , 47-H ) :   0.9702 B( 46-O , 48-H ) :   0.9480 B( 49-O , 50-H ) :   0.8858 
B( 49-O , 51-H ) :   0.9012 B( 52-O , 53-H ) :   0.9005 B( 52-O , 54-H ) :   0.9330 
B( 55-O , 56-H ) :   0.9027 B( 55-O , 57-H ) :   0.9051 B( 58-O , 59-H ) :   0.9554 
B( 58-O , 60-H ) :   0.9684 B( 61-O , 62-H ) :   0.9025 B( 61-O , 63-H ) :   0.9036 
B( 64-O , 65-H ) :   0.9272 B( 64-O , 66-H ) :   0.9015 B( 67-O , 68-H ) :   0.9440 
B( 67-O , 69-H ) :   0.9018 B( 70-O , 71-H ) :   0.9570 B( 70-O , 72-H ) :   0.9733 
B( 73-O , 74-H ) :   0.9546 B( 73-O , 75-H ) :   0.8209 B( 76-O , 77-H ) :   0.9250 
B( 76-O , 78-H ) :   0.9224 B( 79-O , 80-H ) :   0.9384 B( 79-O , 81-H ) :   0.9179 
B( 82-O , 83-H ) :   0.8962 B( 82-O , 84-H ) :   0.9339 B( 85-O , 86-H ) :   0.8876 
B( 85-O , 87-H ) :   1.0133 B( 88-O , 89-H ) :   0.8605 B( 88-O , 90-H ) :   0.9529 
B( 91-O , 92-H ) :   0.8141 B( 91-O , 93-H ) :   0.8851 

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

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

Total SCF time: 0 days 0 hours 8 min 40 sec 

Total time                  ....     520.538 sec
Sum of individual times     ....     506.014 sec  ( 97.2%)

Fock matrix formation       ....     450.855 sec  ( 86.6%)
  Split-RI-J                ....      37.570 sec  (  8.3% of F)
  Chain of spheres X        ....     378.673 sec  ( 84.0% of F)
  XC integration            ....      28.343 sec  (  6.3% of F)
    Basis function eval.    ....       5.375 sec  ( 19.0% of XC)
    Density eval.           ....      11.493 sec  ( 40.5% of XC)
    XC-Functional eval.     ....       0.263 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.451 sec  ( 26.3% of XC)
Diagonalization             ....       8.767 sec  (  1.7%)
Density matrix formation    ....       1.560 sec  (  0.3%)
Population analysis         ....       2.633 sec  (  0.5%)
Initial guess               ....       4.645 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.421 sec  (  1.8%)
SOSCF solution              ....       9.016 sec  (  1.7%)
Grid generation             ....      19.118 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 909.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2472.465465523076
-------------------------   --------------------



           ************************************************************
           *        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                  ...  640
Basis set dimensions             ... 2340
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 ( 24.8 sec)
RI-J gradient            (SHARK) ... done (  8.7 sec)
COSX-gradient                    ... done ( 97.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1638 FIXED CARTESIAN COORDINATES
   1   C   :   -0.023061265    0.014559074    0.025903412
   2   H   :    0.009058260   -0.011908360   -0.009755512
   3   H   :    0.019037758    0.010412776   -0.007186153
   4   C   :   -0.007807851    0.007663659   -0.030891534
   5   H   :    0.012774687   -0.029407565   -0.009483503
   6   H   :   -0.011329674   -0.006372124    0.020119824
   7   C   :   -0.030355688   -0.017429653    0.006340056
   8   H   :    0.019752488    0.018639850   -0.020832395
   9   H   :   -0.005692414    0.015588578    0.010149675
  10   C   :   -0.035754722   -0.000632565    0.023443235
  11   H   :    0.011537201   -0.001175494    0.010210855
  12   H   :    0.017634129   -0.002745118   -0.016138121
  13   O   :    0.012887392    0.007260024   -0.001403059
  14   H   :    0.003417018   -0.004531847   -0.003337304
  15   O   :   -0.006727538    0.000786298   -0.005611068
  16   H   :    0.006997270    0.001734095    0.004027927
  17   O   :    0.017192839    0.003851802   -0.010184204
  18   H   :   -0.013152551   -0.001921659    0.001570155
  19   H   :   -0.004391699   -0.002879143    0.007957827
  20   O   :   -0.015805628    0.012096198   -0.011091315
  21   H   :    0.019088058   -0.012868027    0.005169563
  22   H   :   -0.012387145   -0.005678206    0.016615575
  23   O   :    0.024926460   -0.013276046   -0.004504308
  24   H   :   -0.009719772    0.000581342   -0.010751737
  25   H   :   -0.007778742    0.016153558    0.014495554
  26   O   :   -0.023300078   -0.020544308   -0.024078502
  27   H   :    0.015810987    0.014438059    0.000247015
  28   H   :    0.000043178   -0.003951932    0.018825293
  29   O   :   -0.001922585    0.033714936    0.007889102
  30   H   :    0.002729721   -0.008455571    0.002466147
  31   H   :   -0.008378004   -0.023617624   -0.014394902
  32   O   :    0.010022697    0.005652345    0.001640683
  33   H   :    0.011952615   -0.008888231    0.000816482
  34   H   :    0.008804484   -0.001326426    0.003407764
  35   O   :   -0.000064607   -0.008635236    0.008946817
  36   H   :    0.009053568    0.007566245   -0.016198809
  37   H   :    0.002468469   -0.003028671   -0.003207811
  38   O   :   -0.008020195   -0.007292901   -0.004085280
  39   H   :   -0.001896810   -0.008002081   -0.011744429
  40   H   :    0.006145072    0.017696955    0.014360010
  41   O   :    0.004460906    0.054020662   -0.004063293
  42   H   :    0.016023388   -0.047523014    0.020810717
  43   H   :   -0.021859127   -0.008939563   -0.022293560
  44   O   :    0.011114164   -0.023586234    0.013306004
  45   H   :   -0.004833834    0.020208009   -0.002384895
  46   H   :   -0.005831301    0.001337681   -0.010758249
  47   O   :   -0.000470816    0.027653185   -0.002011941
  48   H   :    0.012118567   -0.000032584    0.007923844
  49   H   :   -0.012539526   -0.019446549   -0.003267239
  50   O   :   -0.000139946   -0.007601159   -0.013137374
  51   H   :   -0.001223399    0.007327337   -0.005153515
  52   H   :    0.004063129    0.004431123   -0.003638987
  53   O   :   -0.030030798    0.011145607    0.008454126
  54   H   :    0.022526334   -0.009837233   -0.001258970
  55   H   :   -0.003178099   -0.007161037    0.002660042
  56   O   :   -0.019159892    0.008720519   -0.027252699
  57   H   :    0.021120296   -0.036082435    0.012140489
  58   H   :   -0.007702288    0.005382001    0.011692498
  59   O   :   -0.006581003    0.017848295    0.018426843
  60   H   :    0.009849182   -0.008724544   -0.000908973
  61   H   :   -0.001377228   -0.010405022   -0.013841024
  62   O   :   -0.016336780    0.007126451    0.055989226
  63   H   :    0.002664027   -0.017449389   -0.010633497
  64   H   :    0.016610142    0.010981835   -0.024867241
  65   O   :   -0.046978963   -0.009078654   -0.010520435
  66   H   :    0.018611360    0.014995304    0.002818570
  67   H   :    0.020263867   -0.011217198   -0.003502162
  68   O   :   -0.004934985   -0.031126009   -0.007695715
  69   H   :   -0.002870917    0.006573417   -0.000083659
  70   H   :   -0.002254639    0.016613981    0.007829554
  71   O   :    0.023106999   -0.046165185    0.024180499
  72   H   :    0.006013450   -0.003498467   -0.002463287
  73   H   :   -0.022734929    0.043960649   -0.021598232
  74   O   :   -0.009327262   -0.014031935    0.024772754
  75   H   :    0.019286546    0.011525866   -0.000350709
  76   H   :   -0.008589764    0.009939899   -0.013193867
  77   O   :   -0.018125689    0.014396238    0.002395085
  78   H   :    0.005940350   -0.003677936   -0.003807454
  79   H   :    0.007616833   -0.008607757    0.011117740
  80   O   :   -0.011430779    0.008229252   -0.014221200
  81   H   :    0.017376814   -0.011320617   -0.000609884
  82   H   :   -0.004292863   -0.002080937    0.000658095
  83   O   :   -0.039545584    0.039763082    0.022588150
  84   H   :   -0.004938436   -0.026803884   -0.005059151
  85   H   :    0.027030639   -0.011347536   -0.002434778
  86   O   :   -0.005598917    0.040405606    0.048586243
  87   H   :   -0.020907433    0.001932980   -0.003692034
  88   H   :    0.035496368   -0.037668356   -0.037608995
  89   O   :   -0.001121659   -0.014646040   -0.006067640
  90   H   :   -0.002132544    0.013762638    0.005180749
  91   H   :    0.005101933    0.005417253    0.003428537
  92   O   :    0.005988250    0.007328872   -0.022671853
  93   H   :   -0.000630937    0.003186547    0.035885422
  94   H   :    0.013975628    0.003801732   -0.005594149
  95   Q   :    0.043645058   -0.221445268   -0.121473620
  96   Q   :   -0.051675620    0.059465108    0.263673667
  97   Q   :    0.023595137    0.156897311   -0.144187993
  98   Q   :    0.264927133   -0.116966938    0.050587456
  99   Q   :   -0.050670436    0.275828515    0.063488320
 100   Q   :   -0.211248917   -0.161439710   -0.112351021
 101   Q   :    0.289448426   -0.068887160    0.086932912
 102   Q   :   -0.229348351   -0.089194564    0.118522927
 103   Q   :   -0.056598813    0.160261485   -0.204856015
 104   Q   :   -0.220125386   -0.055966116    0.200217353
 105   Q   :    0.266345743    0.067489962    0.051816604
 106   Q   :   -0.036194668   -0.010277486   -0.247500295
 107   Q   :    0.211372606    0.197682864    0.038100121
 108   Q   :   -0.139681619   -0.036022631   -0.227961782
 109   Q   :   -0.067047111   -0.165123971    0.201660514
 110   Q   :   -0.012358125    0.180554172    0.207979652
 111   Q   :    0.125520517    0.012662503   -0.208118126
 112   Q   :   -0.121938690   -0.192407731    0.007725513
 113   Q   :   -0.081568068   -0.289943178   -0.005193795
 114   Q   :   -0.144802155    0.207405369    0.136710594
 115   Q   :    0.228149465    0.070226974   -0.138667914
 116   Q   :    0.230581202   -0.078205186    0.155507694
 117   Q   :   -0.133294536    0.228159923    0.006821021
 118   Q   :   -0.092975289   -0.151729950   -0.165310885
 119   Q   :    0.220871989   -0.007036519    0.148144613
 120   Q   :   -0.252062135    0.180900838    0.078425827
 121   Q   :    0.026589399   -0.177710868   -0.227762010
 122   Q   :   -0.282354699    0.142499176   -0.008607008
 123   Q   :    0.067740288   -0.218912030    0.170063383
 124   Q   :    0.209069527    0.079331718   -0.157142076
 125   Q   :    0.025867843   -0.247840693    0.026006003
 126   Q   :   -0.032413591    0.189279958    0.152678001
 127   Q   :   -0.002015781    0.062038155   -0.171487112
 128   Q   :   -0.208786446    0.109013298    0.026107084
 129   Q   :    0.181731937   -0.062510565    0.170751821
 130   Q   :    0.029615592   -0.046320186   -0.190430523
 131   Q   :    0.189620220    0.182864611   -0.078488660
 132   Q   :   -0.010351018   -0.245114314    0.007623373
 133   Q   :   -0.177186040    0.064296469    0.069872700
 134   Q   :   -0.191119201    0.069059338   -0.164415456
 135   Q   :    0.007350820   -0.255612810    0.109654639
 136   Q   :    0.176098096    0.181801123    0.046340806
 137   Q   :    0.092745828    0.102992739    0.235544267
 138   Q   :   -0.201382542   -0.197147045    0.010986375
 139   Q   :    0.107757317    0.091894434   -0.251807062
 140   Q   :    0.181136923   -0.199799705   -0.063707785
 141   Q   :   -0.267781925   -0.000782588   -0.054113856
 142   Q   :    0.084087244    0.193821592    0.116050044
 143   Q   :    0.257740536   -0.109914823   -0.055415890
 144   Q   :   -0.143719157    0.206808483   -0.077656714
 145   Q   :   -0.115118863   -0.098227514    0.135764632
 146   Q   :   -0.101880302    0.164453008    0.224846946
 147   Q   :   -0.133692931   -0.106279777   -0.169117134
 148   Q   :    0.235212703   -0.054028622   -0.046363603
 149   Q   :    0.045077280   -0.202536194    0.204590278
 150   Q   :   -0.056001051   -0.044801374   -0.261637552
 151   Q   :    0.007555280    0.252766562    0.060563333
 152   Q   :   -0.017245280   -0.000191497   -0.260145778
 153   Q   :    0.224293446    0.004405150    0.170716900
 154   Q   :   -0.199133204   -0.006438846    0.089952059
 155   Q   :    0.056434102    0.054890751    0.258105191
 156   Q   :   -0.205079985   -0.184055014   -0.115150524
 157   Q   :    0.144619748    0.129431576   -0.152693281
 158   Q   :    0.120493667    0.165408237    0.247068086
 159   Q   :   -0.290964061   -0.031590894   -0.023797517
 160   Q   :    0.184251193   -0.117720879   -0.224827067
 161   Q   :    0.045211709   -0.002980567   -0.270467614
 162   Q   :   -0.179849215   -0.204095743    0.148714529
 163   Q   :    0.144048292    0.206495121    0.135278674
 164   Q   :   -0.176363956    0.216355214    0.154231828
 165   Q   :   -0.156530435   -0.200189920   -0.199915349
 166   Q   :    0.330247488   -0.007819175    0.047444253
 167   Q   :   -0.281230367    0.006839907   -0.112290708
 168   Q   :    0.183778043   -0.212310652   -0.056299212
 169   Q   :    0.086158262    0.201319957    0.169412436
 170   Q   :    0.225969621    0.191356478   -0.061342820
 171   Q   :   -0.275047449    0.105889976    0.089443790
 172   Q   :    0.054215107   -0.286045014   -0.025764395
 173   Q   :    0.080068169   -0.256822089    0.159728591
 174   Q   :    0.081311334    0.245345188    0.120028255
 175   Q   :   -0.160862094   -0.001555987   -0.286317781
 176   Q   :   -0.131052706    0.043201186   -0.211002410
 177   Q   :    0.186850726    0.116908669    0.123113555
 178   Q   :   -0.060758293   -0.163752499    0.068844956
 179   Q   :    0.086596686   -0.160188041    0.225972829
 180   Q   :   -0.121879627    0.207410424    0.019634903
 181   Q   :    0.028252883   -0.062747727   -0.244457326
 182   Q   :    0.148495250   -0.210099525    0.131343871
 183   Q   :   -0.135719046    0.171200728    0.136207624
 184   Q   :   -0.014389977    0.033549691   -0.284110932
 185   Q   :   -0.238327928    0.037056389    0.084495192
 186   Q   :    0.147787917   -0.204063283    0.053776994
 187   Q   :    0.099650006    0.165910170   -0.146851340
 188   Q   :   -0.204905870   -0.025062491    0.187295420
 189   Q   :    0.141422654   -0.195538258   -0.094616515
 190   Q   :    0.052498565    0.223719503   -0.103099287
 191   Q   :   -0.207892871   -0.167980422    0.071152777
 192   Q   :    0.049319089    0.253915089    0.129077290
 193   Q   :    0.158292586   -0.087837611   -0.200020317
 194   Q   :    0.164563260    0.205946581   -0.039069096
 195   Q   :   -0.236655417   -0.016785955    0.069550679
 196   Q   :    0.076690048   -0.189994602   -0.031242438
 197   Q   :    0.215204121   -0.022740148   -0.179471559
 198   Q   :   -0.269127518    0.064516378   -0.053773470
 199   Q   :    0.053889453   -0.050169373    0.234352710
 200   Q   :   -0.085909106    0.048286374   -0.274339447
 201   Q   :    0.261027763   -0.160149997    0.042842778
 202   Q   :   -0.170490208    0.117553185    0.231916544
 203   Q   :    0.168129116    0.174986436    0.173352535
 204   Q   :   -0.071277232   -0.261852326    0.043743383
 205   Q   :   -0.097803461    0.105507801   -0.213067781
 206   Q   :   -0.235176963    0.126871194   -0.192939219
 207   Q   :    0.111951271    0.170423410    0.205815205
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 487   Q   :   -0.154969716   -0.194890386    0.078686278
 488   Q   :   -0.252337188    0.019686678   -0.024788346
 489   Q   :    0.163801986   -0.196966291   -0.078743624
 490   Q   :    0.091871633    0.171931803    0.093582756
 491   Q   :    0.173801264    0.136124047    0.186508320
 492   Q   :   -0.293542269    0.004713265    0.120540065
 493   Q   :    0.118079584   -0.135950937   -0.295929979
 494   Q   :   -0.052894063    0.259632127    0.038520071
 495   Q   :   -0.034008134   -0.153991382   -0.212486744
 496   Q   :    0.091602022   -0.097873411    0.174661807
 497   Q   :   -0.150231051   -0.147335980   -0.150347742
 498   Q   :    0.191342089    0.187624823   -0.061477853
 499   Q   :   -0.027556145   -0.041664473    0.211259679
 500   Q   :   -0.147216632    0.007353550    0.191125839
 501   Q   :   -0.026638561   -0.081142268   -0.228638856
 502   Q   :    0.182525028    0.082280902    0.025963298
 503   Q   :    0.024804411    0.290860352    0.008702874
 504   Q   :   -0.116225516   -0.156882073    0.176432917
 505   Q   :    0.095203460   -0.126479529   -0.182337256
 506   Q   :    0.134274628    0.157810919    0.205948620
 507   Q   :    0.002734818    0.001738371   -0.254786519
 508   Q   :   -0.141356521   -0.154316478    0.059484262
 509   Q   :    0.138607760    0.235738495    0.013914724
 510   Q   :   -0.230424777   -0.064481302    0.119571088
 511   Q   :    0.102785745   -0.173957396   -0.127340925
 512   Q   :   -0.123559247   -0.203463771   -0.171245271
 513   Q   :    0.218835560    0.185018548   -0.088109052
 514   Q   :   -0.090539820    0.023947766    0.258529994
 515   Q   :    0.217873934    0.019774977   -0.148033047
 516   Q   :   -0.196910069    0.191112450    0.029285753
 517   Q   :   -0.023717170   -0.207536024    0.130914805
 518   Q   :    0.144063820   -0.164434450   -0.172262907
 519   Q   :   -0.277304655    0.048976484   -0.019892727
 520   Q   :    0.126378366    0.108330337    0.191553760
 521   Q   :   -0.001864531    0.230604160    0.179939551
 522   Q   :   -0.147002666   -0.233459243    0.043308598
 523   Q   :    0.143668913    0.003376800   -0.223459381
 524   Q   :   -0.018982894    0.057503010    0.288302951
 525   Q   :   -0.132188663    0.138029184   -0.183806997
 526   Q   :    0.137467832   -0.200748825   -0.105835993
 527   Q   :    0.180320811   -0.077850436   -0.216069729
 528   Q   :   -0.206752901    0.154474290   -0.043836531
 529   Q   :    0.027995110   -0.090779617    0.262841976
 530   Q   :   -0.290613071   -0.075925727    0.006240969
 531   Q   :    0.219727096   -0.129043710   -0.141308249
 532   Q   :    0.058113135    0.189612436    0.139221530
 533   Q   :   -0.223385688   -0.104150979   -0.027264811
 534   Q   :    0.104935597    0.255746382    0.010458929
 535   Q   :    0.130219539   -0.150276552    0.013977667
 536   Q   :   -0.024455527   -0.265232799    0.002009806
 537   Q   :    0.068807669    0.179764234   -0.183616852
 538   Q   :   -0.043435202    0.095948007    0.189292465
 539   Q   :   -0.095756254    0.241614557   -0.023520627
 540   Q   :    0.136593088   -0.082019027    0.199036084
 541   Q   :   -0.048395409   -0.153985089   -0.182563183
 542   Q   :   -0.168111563   -0.189541101   -0.037038614
 543   Q   :    0.228362220    0.012145668    0.177213877
 544   Q   :   -0.066108735    0.171741608   -0.138877595
 545   Q   :   -0.146456482   -0.063367418    0.252139703
 546   Q   :   -0.072804232   -0.123756110   -0.250716090
 547   Q   :    0.209030812    0.189885456    0.003985727
 548   Q   :    0.022181817   -0.253800369    0.120430737
 549   Q   :   -0.138093920    0.214491714    0.137374611
 550   Q   :    0.108348143    0.034917583   -0.273805505
 551   Q   :   -0.077927164   -0.215047935    0.128229147
 552   Q   :    0.200720332    0.102491540   -0.013787774
 553   Q   :   -0.126209101    0.105078492   -0.109091949
 554   Q   :   -0.234106163    0.027078387    0.080787205
 555   Q   :    0.098503175   -0.233070535   -0.133938248
 556   Q   :    0.142373166    0.189437955    0.055437971
 557   Q   :    0.140646410    0.208672221    0.026375571
 558   Q   :   -0.254588538   -0.036148919    0.019576312
 559   Q   :    0.111291312   -0.174918559   -0.047042685
 560   Q   :   -0.080395114   -0.006070517    0.266569792
 561   Q   :    0.183753894    0.158374017   -0.095758279
 562   Q   :   -0.101394495   -0.160318549   -0.176833035
 563   Q   :   -0.108283135   -0.081640467    0.270509054
 564   Q   :   -0.173777648   -0.008226323   -0.250987476
 565   Q   :    0.284988574    0.092376066   -0.020396313
 566   Q   :    0.161983042    0.026096713   -0.262041406
 567   Q   :   -0.030981877    0.222000749    0.180065752
 568   Q   :   -0.135101509   -0.238741182    0.082230264
 569   Q   :    0.011467276   -0.161101703   -0.204787598
 570   Q   :   -0.075812023   -0.060016367    0.249393366
 571   Q   :    0.068239928    0.226871794   -0.040175713
 572   Q   :    0.266170963    0.076076193    0.099130514
 573   Q   :   -0.165231178   -0.118210502    0.150409920
 574   Q   :   -0.089778206    0.046615555   -0.241168455
 575   Q   :   -0.274342137    0.054541528    0.020929578
 576   Q   :    0.177614306   -0.036401769    0.211720593
 577   Q   :    0.095295909   -0.016483060   -0.237019570
 578   Q   :   -0.003912689    0.054217062    0.272176951
 579   Q   :    0.213915072   -0.074796749   -0.163552539
 580   Q   :   -0.207081228    0.010408694   -0.117978323
 581   Q   :    0.187588502   -0.089709360    0.210419880
 582   Q   :   -0.163958117   -0.178726177   -0.163499423
 583   Q   :   -0.030706443    0.259830836   -0.060615715
 584   Q   :    0.248843346   -0.070274820    0.146681324
 585   Q   :   -0.143134949   -0.181477370   -0.145152055
 586   Q   :   -0.104582051    0.267975017   -0.000960534
 587   Q   :    0.061134813    0.195995423   -0.144145009
 588   Q   :    0.171340519   -0.131175855    0.179481746
 589   Q   :   -0.226122011   -0.065687206   -0.022948205
 590   Q   :   -0.124879210   -0.195712259    0.190836225
 591   Q   :    0.026535029    0.274088787    0.019109527
 592   Q   :    0.088213941   -0.068637051   -0.208551643
 593   Q   :   -0.122026124    0.205642310   -0.177621093
 594   Q   :    0.283886746    0.021287503    0.086265938
 595   Q   :   -0.155928708   -0.221355048    0.082429759
 596   Q   :    0.202638836   -0.065520315   -0.113277550
 597   Q   :   -0.028669784    0.073261182    0.230380703
 598   Q   :   -0.183816158    0.005433325   -0.121860182
 599   Q   :    0.179165948   -0.173527882    0.166837878
 600   Q   :   -0.280910061   -0.112760700   -0.053613181
 601   Q   :    0.104558380    0.289763516   -0.103960430
 602   Q   :   -0.258434928    0.120155791   -0.061317327
 603   Q   :    0.161232111   -0.109796151   -0.212633320
 604   Q   :    0.099719972   -0.010495593    0.281488291
 605   Q   :    0.170345890   -0.085317762    0.223342124
 606   Q   :   -0.220993804   -0.189982219   -0.055774001
 607   Q   :    0.048907577    0.267688482   -0.166668638
 608   Q   :    0.281635555   -0.021908967   -0.033136867
 609   Q   :   -0.121700418   -0.021983238    0.278144071
 610   Q   :   -0.166205171    0.051147279   -0.248200867
 611   Q   :   -0.245080634    0.028672622    0.095517120
 612   Q   :    0.164585932    0.199291768   -0.099232696
 613   Q   :    0.069979579   -0.231232826    0.007494199
 614   Q   :    0.187074473   -0.116807207    0.112012093
 615   Q   :   -0.210877274   -0.101883619   -0.118258637
 616   Q   :    0.021160342    0.210229970   -0.000400664
 617   Q   :   -0.026303953    0.282503244    0.073960909
 618   Q   :   -0.237649330   -0.168667866    0.021120822
 619   Q   :    0.270878476   -0.113936694   -0.083616949
 620   Q   :   -0.281398904    0.103977253   -0.113757644
 621   Q   :    0.090924330    0.024169348    0.252872307
 622   Q   :    0.183126984   -0.128922444   -0.141081591
 623   Q   :   -0.046509302   -0.034396622    0.270248707
 624   Q   :   -0.190191553   -0.023220464   -0.191178732
 625   Q   :    0.232340018    0.055087765   -0.075511848
 626   Q   :   -0.009697600   -0.138833087    0.220813368
 627   Q   :    0.015932022    0.295918397   -0.004182875
 628   Q   :   -0.019655453   -0.158500873   -0.215697254
 629   Q   :    0.126284074   -0.190487622    0.090408463
 630   Q   :   -0.138122109    0.181330569    0.110015506
 631   Q   :    0.022033136    0.016653105   -0.205899459
 632   Q   :    0.169222618   -0.038184072    0.201651871
 633   Q   :   -0.194441313    0.157493052   -0.024723932
 634   Q   :    0.034920139   -0.118275396   -0.191408487
 635   Q   :    0.166951762   -0.215758249   -0.008724737
 636   Q   :   -0.262255536   -0.010092145   -0.118571292
 637   Q   :    0.103826901    0.225168794    0.137884405
 638   Q   :   -0.102730472   -0.003397965    0.278876721
 639   Q   :   -0.154566089    0.090856881   -0.200929344
 640   Q   :    0.262181903   -0.090800742   -0.074437979

Difference to translation invariance:
           :    0.0000931585   -0.0005552041    0.0001234363

Difference to rotation invariance:
           :    0.0149486042    0.0052311725   -0.0082470615

Norm of the cartesian gradient     ...    6.4207198310
RMS gradient                       ...    0.1465322120
MAX gradient                       ...    0.3349890235

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

Total SCF gradient time            ...      163.305 sec

One electron gradient       ....      24.820 sec  ( 15.2%)
RI-J Coulomb gradient       ....       8.743 sec  (  5.4%)
COSX gradient               ....      97.655 sec  ( 59.8%)
XC gradient                 ....      14.291 sec  (  8.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 650.4 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                                         ... final045.orca.gbw
Electron density                                ... final045.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.139679, 19.427562 20.740788)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.66612      -0.09239      -0.59844
Nuclear contribution   :    -14.73271      -1.32271       9.14611
                        -----------------------------------------
Total Dipole Moment    :    -15.39882      -1.41510       8.54768
                        -----------------------------------------
Magnitude (a.u.)       :     17.66887
Magnitude (Debye)      :     44.91071



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002623     0.001777     0.001588 
Rotational constants in MHz :    78.631472    53.260307    47.607613 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    12.190501    12.268107     3.615843 
x,y,z [Debye]:    30.985790    31.183050     9.190742 

 

Timings for individual modules:

Sum of individual times         ...      705.245 sec (=  11.754 min)
GTO integral calculation        ...       11.939 sec (=   0.199 min)   1.7 %
SCF iterations                  ...      525.321 sec (=   8.755 min)  74.5 %
SCF Gradient evaluation         ...      167.986 sec (=   2.800 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 52 seconds 650 msec
