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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final072.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.69  11.07  9.08  #1
| 28>   H  10.02  11.59  8.22  #2
| 29>   H  8.71  11.43  9.34  #3
| 30>   C  10.79  11.24  10.18  #4
| 31>   H  11.7  10.68  9.83  #5
| 32>   H  11.03  12.3  10.26  #6
| 33>   C  10.49  10.63  11.59  #7
| 34>   H  10.37  9.5  11.43  #8
| 35>   H  9.49  10.93  11.88  #9
| 36>   C  11.44  10.91  12.71  #10
| 37>   H  10.97  10.64  13.63  #11
| 38>   H  11.77  11.98  12.77  #12
| 39>   O  12.62  10.08  12.54  #13
| 40>   H  13.09  10.19  13.37  #14
| 41>   O  9.48  9.61  8.78  #15
| 42>   H  8.73  9.63  8.16  #16
| 43>   O  6.9  9.39  7.53  #17
| 44>   H  7.15  9.72  6.67  #18
| 45>   H  6.65  8.47  7.34  #19
| 46>   O  8.12  8.32  12.4  #20
| 47>   H  8.91  7.81  12.33  #21
| 48>   H  8.02  8.63  11.45  #22
| 49>   O  12.31  14.69  8.45  #23
| 50>   H  12.24  13.9  7.92  #24
| 51>   H  11.73  14.51  9.2  #25
| 52>   O  12.2  8.09  14.8  #26
| 53>   H  11.68  7.98  13.97  #27
| 54>   H  11.49  8.04  15.44  #28
| 55>   O  12.12  8.35  8.75  #29
| 56>   H  12.77  8.8  8.25  #30
| 57>   H  11.21  8.73  8.67  #31
| 58>   O  8.89  7.15  9.7  #32
| 59>   H  8.25  6.78  9.06  #33
| 60>   H  9.08  8.06  9.42  #34
| 61>   O  14.2  9.93  7.69  #35
| 62>   H  14.99  9.99  7.12  #36
| 63>   H  14.21  10.7  8.34  #37
| 64>   O  13.24  7.79  11.02  #38
| 65>   H  12.81  8.06  10.17  #39
| 66>   H  13.14  8.59  11.6  #40
| 67>   O  7.39  5.86  14.24  #41
| 68>   H  8.29  5.88  14.63  #42
| 69>   H  7.22  6.82  14.22  #43
| 70>   O  5.24  7.2  8.39  #44
| 71>   H  4.98  7.01  9.34  #45
| 72>   H  4.5  6.73  7.93  #46
| 73>   O  10.43  8.77  17.04  #47
| 74>   H  10.52  8.38  17.99  #48
| 75>   H  9.73  9.43  17.07  #49
| 76>   O  15.13  9.68  14.7  #50
| 77>   H  14.69  8.84  14.91  #51
| 78>   H  15.37  9.71  13.71  #52
| 79>   O  8.03  13.72  11.46  #53
| 80>   H  7.22  13.25  11.08  #54
| 81>   H  8.09  13.37  12.38  #55
| 82>   O  14.59  6.38  15.5  #56
| 83>   H  15.17  6.25  14.7  #57
| 84>   H  13.72  6.64  15.13  #58
| 85>   O  9.6  6.34  15.67  #59
| 86>   H  9.59  7.18  16.18  #60
| 87>   H  10  5.73  16.29  #61
| 88>   O  12.01  12.77  6.53  #62
| 89>   H  12.8  12.85  5.94  #63
| 90>   H  11.23  13.12  6.09  #64
| 91>   O  14.23  12.39  15.05  #65
| 92>   H  13.41  12.74  14.6  #66
| 93>   H  14.58  11.74  14.47  #67
| 94>   O  6.19  8.99  14.35  #68
| 95>   H  7.01  8.87  13.8  #69
| 96>   H  5.44  9.27  13.78  #70
| 97>   O  10.61  7.27  12.53  #71
| 98>   H  11.16  7.21  11.72  #72
| 99>   H  10.5  6.37  12.82  #73
|100>   O  6.08  9.15  10.37  #74
|101>   H  5.86  8.95  9.46  #75
|102>   H  5.62  8.54  10.98  #76
|103>   O  7.33  5.92  7.26  #77
|104>   H  6.5  6.37  7.47  #78
|105>   H  7.3  5.91  6.3  #79
|106>   O  15.79  10.6  12.17  #80
|107>   H  16.19  10.28  11.33  #81
|108>   H  15.37  11.45  11.89  #82
|109>   O  7.14  3.87  8.95  #83
|110>   H  7.25  4.6  8.32  #84
|111>   H  7.05  4.38  9.82  #85
|112>   O  13.72  17.27  8.51  #86
|113>   H  13.91  17.64  9.36  #87
|114>   H  13.49  16.32  8.7  #88
|115>   O  9.52  8.03  5.94  #89
|116>   H  10.33  8.5  5.72  #90
|117>   H  9.79  7.18  6.38  #91
|118>   O  10.03  14.64  10.07  #92
|119>   H  9.22  14.32  10.55  #93
|120>   H  9.72  15.19  9.32  #94
|121>   O  7.76  9.56  4.62  #95
|122>   H  8.28  9.91  3.91  #96
|123>   H  8.37  8.95  5.13  #97
|124>   O  11.16  5.73  9.61  #98
|125>   H  11.67  6.28  9.07  #99
|126>   H  10.35  6.2  9.78  #100
|127>   O  7.23  5.48  11.26  #101
|128>   H  7.42  5.32  12.22  #102
|129>   H  7.92  6.12  11.02  #103
|130>   O  11.5  13.8  14.49  #104
|131>   H  10.91  13.69  15.26  #105
|132>   H  11.07  14.35  13.82  #106
|133>   Q  0.6645  10.14$  9.24$  1.99$
|134>   Q  0.6645  11.13$  8.1$  2.4$
|135>   Q  -1.3290  10.69$  8.59$  1.86$
|136>   Q  0.6645  4.01$  17.31$  12.43$
|137>   Q  0.6645  3.63$  17.06$  13.89$
|138>   Q  -1.3290  4.15$  17.04$  13.21$
|139>   Q  0.6645  16.71$  10.46$  5.78$
|140>   Q  0.6645  17.99$  10.7$  6.58$
|141>   Q  -1.3290  17.15$  10.71$  6.43$
|142>   Q  0.6645  10.75$  19.43$  17.9$
|143>   Q  0.6645  11.06$  18.02$  17.25$
|144>   Q  -1.3290  10.65$  18.77$  17.36$
|145>   Q  0.6645  6.11$  16.09$  15.18$
|146>   Q  0.6645  6.25$  16.86$  16.52$
|147>   Q  -1.3290  6.48$  16.6$  15.74$
|148>   Q  0.6645  4.51$  7.9$  16.74$
|149>   Q  0.6645  5.64$  8.65$  16.17$
|150>   Q  -1.3290  5.25$  8.32$  16.81$
|151>   Q  0.6645  19.15$  13.93$  13.46$
|152>   Q  0.6645  17.7$  13.89$  13.99$
|153>   Q  -1.3290  18.31$  14.08$  13.44$
|154>   Q  0.6645  12.67$  10.01$  3.77$
|155>   Q  0.6645  13.08$  10.69$  2.52$
|156>   Q  -1.3290  13.21$  10.21$  3.2$
|157>   Q  0.6645  11.69$  6.37$  19.13$
|158>   Q  0.6645  11.19$  7.57$  20.03$
|159>   Q  -1.3290  11.14$  6.96$  19.42$
|160>   Q  0.6645  6.53$  10.48$  15.16$
|161>   Q  0.6645  5.66$  11.64$  15.83$
|162>   Q  -1.3290  6.36$  11.24$  15.54$
|163>   Q  0.6645  9.01$  14.22$  16.84$
|164>   Q  0.6645  8.08$  15.2$  16.19$
|165>   Q  -1.3290  8.82$  14.77$  16.27$
|166>   Q  0.6645  19.28$  5.6$  17.63$
|167>   Q  0.6645  17.86$  5.46$  17.23$
|168>   Q  -1.3290  18.47$  5.69$  17.74$
|169>   Q  0.6645  12.25$  11.35$  18.64$
|170>   Q  0.6645  11.79$  11.5$  19.97$
|171>   Q  -1.3290  11.87$  11.76$  19.21$
|172>   Q  0.6645  0.51$  8.02$  7.81$
|173>   Q  0.6645  0.89$  7.5$  6.36$
|174>   Q  -1.3290  0.95$  7.99$  7.09$
|175>   Q  0.6645  2.02$  5.05$  12.55$
|176>   Q  0.6645  3.21$  4.13$  11.76$
|177>   Q  -1.3290  2.84$  4.75$  12.27$
|178>   Q  0.6645  16.02$  17.58$  17.01$
|179>   Q  0.6645  14.62$  17.13$  16.52$
|180>   Q  -1.3290  15.3$  17.17$  17.06$
|181>   Q  0.6645  4.56$  2.05$  7.62$
|182>   Q  0.6645  5.73$  3.01$  7.94$
|183>   Q  -1.3290  4.93$  2.82$  7.73$
|184>   Q  0.6645  18.67$  7.31$  13.82$
|185>   Q  0.6645  18.43$  7.71$  15.28$
|186>   Q  -1.3290  18.88$  7.64$  14.57$
|187>   Q  0.6645  12.17$  9.43$  21.03$
|188>   Q  0.6645  10.96$  8.93$  21.78$
|189>   Q  -1.3290  11.36$  9.26$  21.13$
|190>   Q  0.6645  5.17$  15.23$  13.37$
|191>   Q  0.6645  6.36$  14.29$  14.01$
|192>   Q  -1.3290  5.6$  14.69$  13.94$
|193>   Q  0.6645  7.64$  11.5$  -0.03$
|194>   Q  0.6645  6.21$  11.38$  0.8$
|195>   Q  -1.3290  7.06$  11.28$  0.64$
|196>   Q  0.6645  9.09$  1.56$  13.25$
|197>   Q  0.6645  8.84$  0.85$  11.88$
|198>   Q  -1.3290  8.74$  1.47$  12.47$
|199>   Q  0.6645  8.33$  4.12$  2.67$
|200>   Q  0.6645  8.35$  5.62$  2.72$
|201>   Q  -1.3290  8.24$  4.85$  3.04$
|202>   Q  0.6645  6.03$  8.38$  4.01$
|203>   Q  0.6645  4.82$  8.38$  4.77$
|204>   Q  -1.3290  5.29$  8.08$  4.17$
|205>   Q  0.6645  16.38$  16.43$  11.05$
|206>   Q  0.6645  15.16$  16.44$  12.02$
|207>   Q  -1.3290  15.77$  16.76$  11.54$
|208>   Q  0.6645  4.52$  11.15$  6.44$
|209>   Q  0.6645  5.33$  11.82$  5.45$
|210>   Q  -1.3290  4.62$  11.57$  5.76$
|211>   Q  0.6645  15.29$  4.98$  12.8$
|212>   Q  0.6645  16.62$  5.57$  13.05$
|213>   Q  -1.3290  15.96$  5.11$  13.25$
|214>   Q  0.6645  17.07$  5.7$  5$
|215>   Q  0.6645  16.07$  5.66$  6.14$
|216>   Q  -1.3290  16.41$  5.4$  5.39$
|217>   Q  0.6645  2.66$  8.36$  6.47$
|218>   Q  0.6645  3.7$  9.31$  7.01$
|219>   Q  -1.3290  3.35$  8.8$  6.44$
|220>   Q  0.6645  14.32$  10.6$  21.33$
|221>   Q  0.6645  14.55$  9.81$  20.08$
|222>   Q  -1.3290  14.21$  9.96$  20.84$
|223>   Q  0.6645  14.82$  17.43$  2.53$
|224>   Q  0.6645  13.35$  17.43$  3.25$
|225>   Q  -1.3290  14.24$  17.4$  3.21$
|226>   Q  0.6645  10.47$  15.8$  16.73$
|227>   Q  0.6645  11.73$  15.65$  17.66$
|228>   Q  -1.3290  11.24$  16$  17.08$
|229>   Q  0.6645  10.83$  17.82$  3.46$
|230>   Q  0.6645  11.19$  18.74$  2.1$
|231>   Q  -1.3290  11.18$  18.5$  2.97$
|232>   Q  0.6645  17.25$  8.47$  4.42$
|233>   Q  0.6645  15.64$  8.49$  4.46$
|234>   Q  -1.3290  16.42$  8.82$  4.43$
|235>   Q  0.6645  16.16$  16.52$  7.14$
|236>   Q  0.6645  17.38$  15.7$  7.71$
|237>   Q  -1.3290  16.92$  16.4$  7.53$
|238>   Q  0.6645  13.43$  6.2$  11.88$
|239>   Q  0.6645  12.78$  5.07$  12.68$
|240>   Q  -1.3290  13.32$  5.41$  12.14$
|241>   Q  0.6645  10.03$  18.4$  11.23$
|242>   Q  0.6645  9.11$  19.22$  10.45$
|243>   Q  -1.3290  9.82$  18.85$  10.6$
|244>   Q  0.6645  21.66$  10.61$  5.15$
|245>   Q  0.6645  22.2$  9.29$  5.89$
|246>   Q  -1.3290  21.65$  9.77$  5.42$
|247>   Q  0.6645  14.18$  3.06$  9.76$
|248>   Q  0.6645  14.29$  4.21$  10.79$
|249>   Q  -1.3290  14.56$  3.67$  10.2$
|250>   Q  0.6645  2.99$  17.45$  9.87$
|251>   Q  0.6645  1.96$  18.49$  10.26$
|252>   Q  -1.3290  2.63$  17.99$  10.38$
|253>   Q  0.6645  -0.66$  9.81$  10.34$
|254>   Q  0.6645  0.93$  9.95$  10.54$
|255>   Q  -1.3290  0.13$  10.15$  10.25$
|256>   Q  0.6645  17.52$  10.46$  9.2$
|257>   Q  0.6645  16.03$  10.79$  9.18$
|258>   Q  -1.3290  16.71$  10.34$  9.37$
|259>   Q  0.6645  19.25$  7.57$  11.45$
|260>   Q  0.6645  20.29$  7.84$  10.32$
|261>   Q  -1.3290  19.83$  8.02$  11$
|262>   Q  0.6645  1.98$  5.4$  10.42$
|263>   Q  0.6645  2.57$  5.9$  8.94$
|264>   Q  -1.3290  2.31$  5.96$  9.79$
|265>   Q  0.6645  2.38$  12.39$  12.83$
|266>   Q  0.6645  3.6$  12.78$  13.72$
|267>   Q  -1.3290  3.18$  12.36$  13.13$
|268>   Q  0.6645  11.53$  12.47$  0.91$
|269>   Q  0.6645  11.91$  12.93$  2.26$
|270>   Q  -1.3290  11.62$  12.35$  1.73$
|271>   Q  0.6645  2.96$  10.91$  17.37$
|272>   Q  0.6645  2.66$  9.84$  18.56$
|273>   Q  -1.3290  2.53$  10.31$  17.83$
|274>   Q  0.6645  8.7$  16.38$  7.06$
|275>   Q  0.6645  10.13$  16.47$  7.53$
|276>   Q  -1.3290  9.41$  16.06$  7.34$
|277>   Q  0.6645  16.41$  8.49$  10.15$
|278>   Q  0.6645  15.09$  7.94$  10.54$
|279>   Q  -1.3290  15.92$  7.95$  10.52$
|280>   Q  0.6645  12.37$  1$  16.18$
|281>   Q  0.6645  12.31$  1.43$  14.65$
|282>   Q  -1.3290  12.07$  1.03$  15.37$
|283>   Q  0.6645  10.84$  6.24$  4.35$
|284>   Q  0.6645  11.54$  6.06$  3.05$
|285>   Q  -1.3290  11.46$  6.4$  3.78$
|286>   Q  0.6645  5.61$  11.17$  11.08$
|287>   Q  0.6645  4.77$  12.28$  11.8$
|288>   Q  -1.3290  5.43$  11.94$  11.37$
|289>   Q  0.6645  8.38$  6.04$  0.69$
|290>   Q  0.6645  9.13$  7.18$  1.32$
|291>   Q  -1.3290  8.46$  6.72$  1.17$
|292>   Q  0.6645  8.6$  16.51$  2.81$
|293>   Q  0.6645  8.94$  16.3$  4.25$
|294>   Q  -1.3290  9.09$  16.24$  3.44$
|295>   Q  0.6645  13.76$  20.06$  11.78$
|296>   Q  0.6645  14.05$  21.48$  12.4$
|297>   Q  -1.3290  13.79$  20.66$  12.37$
|298>   Q  0.6645  17.82$  17.4$  9.14$
|299>   Q  0.6645  18.01$  18.33$  10.43$
|300>   Q  -1.3290  18.27$  17.79$  9.77$
|301>   Q  0.6645  3.6$  4.58$  7.41$
|302>   Q  0.6645  2.75$  5.28$  6.31$
|303>   Q  -1.3290  3.07$  5.18$  7.11$
|304>   Q  0.6645  11.84$  15.5$  1.65$
|305>   Q  0.6645  11.15$  15.16$  3.04$
|306>   Q  -1.3290  11.8$  15.15$  2.43$
|307>   Q  0.6645  10.54$  4.12$  13.91$
|308>   Q  0.6645  10.79$  5.41$  14.55$
|309>   Q  -1.3290  10.88$  4.88$  13.94$
|310>   Q  0.6645  20.55$  10.71$  6.94$
|311>   Q  0.6645  19.99$  11.19$  8.32$
|312>   Q  -1.3290  20.04$  10.73$  7.62$
|313>   Q  0.6645  6.3$  13.83$  8.1$
|314>   Q  0.6645  7.7$  14.38$  8.41$
|315>   Q  -1.3290  7.04$  14.17$  7.91$
|316>   Q  0.6645  11.95$  1.98$  8.12$
|317>   Q  0.6645  12$  2.19$  9.47$
|318>   Q  -1.3290  12.31$  1.9$  8.82$
|319>   Q  0.6645  10.96$  16.57$  12.42$
|320>   Q  0.6645  10.63$  15.36$  11.55$
|321>   Q  -1.3290  11.14$  15.79$  12.08$
|322>   Q  0.6645  7.35$  20.3$  9.93$
|323>   Q  0.6645  6.99$  19$  10.79$
|324>   Q  -1.3290  7$  19.53$  10.1$
|325>   Q  0.6645  0.49$  11.92$  11.44$
|326>   Q  0.6645  0.32$  13.34$  11.37$
|327>   Q  -1.3290  0.54$  12.66$  11.77$
|328>   Q  0.6645  7.91$  14.78$  20.7$
|329>   Q  0.6645  8.31$  14.1$  19.41$
|330>   Q  -1.3290  7.98$  14.7$  19.85$
|331>   Q  0.6645  1.72$  9.32$  16.05$
|332>   Q  0.6645  1.94$  9.18$  14.47$
|333>   Q  -1.3290  1.53$  9.14$  15.25$
|334>   Q  0.6645  5.59$  5.01$  14.55$
|335>   Q  0.6645  4.45$  4.85$  13.57$
|336>   Q  -1.3290  4.8$  4.83$  14.34$
|337>   Q  0.6645  18.72$  8.14$  6.18$
|338>   Q  0.6645  19.74$  8.49$  5.12$
|339>   Q  -1.3290  19.02$  8.14$  5.41$
|340>   Q  0.6645  16.2$  13.49$  19.92$
|341>   Q  0.6645  16.09$  12.95$  21.34$
|342>   Q  -1.3290  16.48$  13.24$  20.67$
|343>   Q  0.6645  16.72$  8.83$  17.4$
|344>   Q  0.6645  16.58$  9.12$  15.84$
|345>   Q  -1.3290  16.94$  8.82$  16.54$
|346>   Q  0.6645  8.33$  1.15$  7.07$
|347>   Q  0.6645  8.15$  2.49$  7.92$
|348>   Q  -1.3290  8.54$  1.93$  7.39$
|349>   Q  0.6645  4.79$  2.95$  11.41$
|350>   Q  0.6645  4.48$  3.27$  9.91$
|351>   Q  -1.3290  4.29$  3.03$  10.72$
|352>   Q  0.6645  17.12$  13.45$  7.68$
|353>   Q  0.6645  18.54$  13.58$  7.04$
|354>   Q  -1.3290  17.97$  13.61$  7.65$
|355>   Q  0.6645  20.37$  4.35$  10.51$
|356>   Q  0.6645  18.96$  4.58$  9.85$
|357>   Q  -1.3290  19.55$  4.6$  10.5$
|358>   Q  0.6645  2.14$  8.14$  10.41$
|359>   Q  0.6645  2.99$  9.35$  10.08$
|360>   Q  -1.3290  2.49$  8.89$  10.56$
|361>   Q  0.6645  14.95$  20.36$  7.65$
|362>   Q  0.6645  14.59$  18.75$  7.63$
|363>   Q  -1.3290  14.91$  19.52$  7.35$
|364>   Q  0.6645  11.52$  1.67$  6.07$
|365>   Q  0.6645  10.26$  2.37$  6.69$
|366>   Q  -1.3290  11.06$  2.33$  6.37$
|367>   Q  0.6645  7.39$  12.6$  14.69$
|368>   Q  0.6645  8.36$  13.92$  14.64$
|369>   Q  -1.3290  7.91$  13.23$  14.34$
|370>   Q  0.6645  17.41$  14.13$  3.68$
|371>   Q  0.6645  17.63$  12.6$  3.6$
|372>   Q  -1.3290  17.6$  13.38$  3.97$
|373>   Q  0.6645  9.06$  20.3$  14.63$
|374>   Q  0.6645  9.8$  21.13$  13.6$
|375>   Q  -1.3290  9.34$  21.03$  14.29$
|376>   Q  0.6645  11.73$  4.01$  16.18$
|377>   Q  0.6645  10.38$  4.01$  16.9$
|378>   Q  -1.3290  11.1$  4.33$  16.65$
|379>   Q  0.6645  17.45$  10.69$  1.67$
|380>   Q  0.6645  16.59$  10.29$  2.89$
|381>   Q  -1.3290  16.92$  10.82$  2.33$
|382>   Q  0.6645  15.98$  14.21$  17.24$
|383>   Q  0.6645  15.41$  15.51$  17.92$
|384>   Q  -1.3290  15.61$  14.65$  17.85$
|385>   Q  0.6645  8.99$  17.74$  18.26$
|386>   Q  0.6645  8.19$  16.5$  18.92$
|387>   Q  -1.3290  8.35$  17.33$  18.71$
|388>   Q  0.6645  18.96$  17$  14.22$
|389>   Q  0.6645  18.13$  15.77$  14.25$
|390>   Q  -1.3290  18.43$  16.47$  14.56$
|391>   Q  0.6645  12.98$  16.45$  21.82$
|392>   Q  0.6645  12.43$  16.01$  20.59$
|393>   Q  -1.3290  12.36$  16.23$  21.37$
|394>   Q  0.6645  2.61$  9.18$  2.53$
|395>   Q  0.6645  3.83$  8.22$  2.8$
|396>   Q  -1.3290  3.19$  8.58$  2.34$
|397>   Q  0.6645  18.37$  11.73$  12.28$
|398>   Q  0.6645  19.55$  11.04$  12.89$
|399>   Q  -1.3290  19.13$  11.42$  12.25$
|400>   Q  0.6645  13.72$  2$  12.98$
|401>   Q  0.6645  12.61$  2.89$  12.53$
|402>   Q  -1.3290  13$  2.39$  13.07$
|403>   Q  0.6645  3.06$  12.92$  5.47$
|404>   Q  0.6645  1.51$  13.02$  5.19$
|405>   Q  -1.3290  2.26$  13.28$  5.46$
|406>   Q  0.6645  12.48$  20$  13.68$
|407>   Q  0.6645  11.94$  20.63$  14.94$
|408>   Q  -1.3290  12.04$  20.02$  14.39$
|409>   Q  0.6645  10.8$  17.89$  9.08$
|410>   Q  0.6645  12.06$  17.99$  8.13$
|411>   Q  -1.3290  11.23$  17.95$  8.31$
|412>   Q  0.6645  7.29$  5.42$  18.39$
|413>   Q  0.6645  6.97$  4.07$  17.63$
|414>   Q  -1.3290  7.05$  4.6$  18.32$
|415>   Q  0.6645  6.73$  16.82$  5.31$
|416>   Q  0.6645  7.58$  18.01$  5.34$
|417>   Q  -1.3290  7.43$  17.21$  5.5$
|418>   Q  0.6645  4$  11.11$  2.56$
|419>   Q  0.6645  4.09$  11.36$  1.08$
|420>   Q  -1.3290  4.39$  11.37$  1.85$
|421>   Q  0.6645  3.77$  13.36$  8.65$
|422>   Q  0.6645  4.75$  12.85$  9.77$
|423>   Q  -1.3290  4.51$  13.09$  8.97$
|424>   Q  0.6645  11.01$  14.37$  21.23$
|425>   Q  0.6645  9.81$  13.87$  22.04$
|426>   Q  -1.3290  10.52$  13.79$  21.56$
|427>   Q  0.6645  14.71$  12.73$  8.49$
|428>   Q  0.6645  14.79$  12.51$  9.99$
|429>   Q  -1.3290  14.77$  12.27$  9.2$
|430>   Q  0.6645  13.94$  5.59$  19.31$
|431>   Q  0.6645  13.5$  5.44$  20.86$
|432>   Q  -1.3290  13.48$  5.31$  20.03$
|433>   Q  0.6645  21.77$  6.61$  16.27$
|434>   Q  0.6645  20.54$  6.94$  15.4$
|435>   Q  -1.3290  21.1$  6.42$  15.77$
|436>   Q  0.6645  9.75$  14.4$  6.01$
|437>   Q  0.6645  9.03$  13.21$  5.26$
|438>   Q  -1.3290  9.69$  13.74$  5.46$
|439>   Q  0.6645  16.35$  6.15$  18.47$
|440>   Q  0.6645  15.21$  6.36$  17.37$
|441>   Q  -1.3290  15.56$  6.24$  18.15$
|442>   Q  0.6645  19.22$  13.04$  9.06$
|443>   Q  0.6645  19.64$  12.2$  10.39$
|444>   Q  -1.3290  19.74$  12.66$  9.65$
|445>   Q  0.6645  4.23$  12.51$  17.95$
|446>   Q  0.6645  3.57$  12.83$  16.68$
|447>   Q  -1.3290  4.05$  12.38$  17.15$
|448>   Q  0.6645  14.71$  6.31$  4.56$
|449>   Q  0.6645  13.54$  7.1$  4.11$
|450>   Q  -1.3290  14.29$  7.01$  4.42$
|451>   Q  0.6645  10.6$  18.58$  13.76$
|452>   Q  0.6645  9.23$  17.88$  13.67$
|453>   Q  -1.3290  10.03$  18.03$  13.44$
|454>   Q  0.6645  1.71$  11.1$  3.98$
|455>   Q  0.6645  2.89$  10.24$  4.64$
|456>   Q  -1.3290  2.43$  10.63$  4$
|457>   Q  0.6645  7.25$  7.92$  21.98$
|458>   Q  0.6645  6.71$  9.35$  21.97$
|459>   Q  -1.3290  6.77$  8.57$  21.69$
|460>   Q  0.6645  3.28$  4.44$  3.68$
|461>   Q  0.6645  4.18$  4.51$  4.91$
|462>   Q  -1.3290  3.45$  4.4$  4.5$
|463>   Q  0.6645  6.09$  11.49$  19.31$
|464>   Q  0.6645  5.09$  12.17$  20.1$
|465>   Q  -1.3290  5.68$  12.17$  19.54$
|466>   Q  0.6645  9$  2.8$  15.03$
|467>   Q  0.6645  10.51$  2.25$  15.05$
|468>   Q  -1.3290  9.82$  2.71$  14.8$
|469>   Q  0.6645  5.14$  13.16$  2.73$
|470>   Q  0.6645  5.82$  14.45$  2.13$
|471>   Q  -1.3290  5.69$  13.82$  2.7$
|472>   Q  0.6645  10.02$  11.19$  2.52$
|473>   Q  0.6645  8.53$  11.07$  2.06$
|474>   Q  -1.3290  9.22$  10.87$  2.54$
|475>   Q  0.6645  21.51$  9.61$  14.63$
|476>   Q  0.6645  20.15$  9.16$  13.93$
|477>   Q  -1.3290  20.74$  9.71$  14.23$
|478>   Q  0.6645  5.34$  14.23$  19.64$
|479>   Q  0.6645  4.8$  15.14$  20.76$
|480>   Q  -1.3290  4.81$  14.8$  19.97$
|481>   Q  0.6645  18.1$  18.82$  13$
|482>   Q  0.6645  16.87$  18.21$  12.41$
|483>   Q  -1.3290  17.42$  18.83$  12.54$
|484>   Q  0.6645  3.92$  6.06$  15.58$
|485>   Q  0.6645  2.56$  6.74$  15.29$
|486>   Q  -1.3290  3.27$  6.57$  15.76$
|487>   Q  0.6645  13.53$  2.37$  17.58$
|488>   Q  0.6645  12.82$  1.32$  18.43$
|489>   Q  -1.3290  13.31$  1.58$  17.82$
|490>   Q  0.6645  0.47$  10.8$  8.34$
|491>   Q  0.6645  1.2$  12.1$  7.87$
|492>   Q  -1.3290  0.94$  11.29$  7.8$
|493>   Q  0.6645  4.03$  14.69$  15.04$
|494>   Q  0.6645  2.55$  14.85$  14.94$
|495>   Q  -1.3290  3.24$  14.66$  15.32$
|496>   Q  0.6645  14.27$  5.37$  7.48$
|497>   Q  0.6645  15.16$  4.61$  8.67$
|498>   Q  -1.3290  15.01$  5.02$  7.87$
|499>   Q  0.6645  15.43$  14.79$  2.39$
|500>   Q  0.6645  13.82$  14.72$  2.57$
|501>   Q  -1.3290  14.61$  14.47$  2.37$
|502>   Q  0.6645  5.43$  15.62$  4.08$
|503>   Q  0.6645  4.25$  16.44$  4.65$
|504>   Q  -1.3290  5.06$  16.18$  4.58$
|505>   Q  0.6645  9.15$  18.86$  16.03$
|506>   Q  0.6645  7.76$  18.28$  15.64$
|507>   Q  -1.3290  8.43$  18.79$  15.58$
|508>   Q  0.6645  9.16$  7.04$  19.21$
|509>   Q  0.6645  8.2$  7.99$  19.8$
|510>   Q  -1.3290  8.43$  7.24$  19.49$
|511>   Q  0.6645  11.56$  3.19$  4.16$
|512>   Q  0.6645  11.51$  3.45$  2.64$
|513>   Q  -1.3290  11.45$  2.98$  3.35$
|514>   Q  0.6645  4.02$  6.3$  11.56$
|515>   Q  0.6645  5.54$  6.65$  11.63$
|516>   Q  -1.3290  4.73$  6.8$  11.5$
|517>   Q  0.6645  15.27$  13.09$  6.18$
|518>   Q  0.6645  14.87$  14.58$  6.63$
|519>   Q  -1.3290  15.3$  13.82$  6.66$
|520>   Q  0.6645  13.94$  4.41$  15.85$
|521>   Q  0.6645  13.57$  3.35$  14.8$
|522>   Q  -1.3290  13.67$  3.65$  15.57$
|523>   Q  0.6645  13.09$  18.02$  15.12$
|524>   Q  0.6645  12.69$  16.76$  15.8$
|525>   Q  -1.3290  13.21$  17.23$  15.33$
|526>   Q  0.6645  18.13$  5.86$  11.76$
|527>   Q  0.6645  17.4$  7.19$  11.64$
|528>   Q  -1.3290  17.82$  6.56$  12.04$
|529>   Q  0.6645  10.67$  20.81$  6.84$
|530>   Q  0.6645  10.61$  19.68$  7.61$
|531>   Q  -1.3290  10.33$  20.36$  7.39$
|532>   Q  0.6645  17.78$  6.87$  8.36$
|533>   Q  0.6645  17.71$  8.45$  8.31$
|534>   Q  -1.3290  18.05$  7.66$  8.25$
|535>   Q  0.6645  21.18$  6.22$  8.94$
|536>   Q  0.6645  19.99$  7.25$  8.57$
|537>   Q  -1.3290  20.81$  6.99$  8.8$
|538>   Q  0.6645  3.19$  15.14$  10.24$
|539>   Q  0.6645  2.21$  14.23$  10.91$
|540>   Q  -1.3290  2.87$  14.7$  10.87$
|541>   Q  0.6645  18.38$  15.61$  17.14$
|542>   Q  0.6645  18.42$  16.18$  18.59$
|543>   Q  -1.3290  18.74$  15.85$  17.86$
|544>   Q  0.6645  18.21$  4.19$  7.79$
|545>   Q  0.6645  16.93$  4.89$  8.64$
|546>   Q  -1.3290  17.73$  4.57$  8.45$
|547>   Q  0.6645  15.26$  12.34$  4.17$
|548>   Q  0.6645  14.16$  11.36$  4.38$
|549>   Q  -1.3290  14.67$  11.94$  4.64$
|550>   Q  0.6645  11.73$  5.55$  7.45$
|551>   Q  0.6645  12.39$  5.98$  6.12$
|552>   Q  -1.3290  12.33$  5.9$  6.98$
|553>   Q  0.6645  6.34$  2.72$  15.69$
|554>   Q  0.6645  7.3$  2.07$  16.46$
|555>   Q  -1.3290  7.04$  2.73$  16.06$
|556>   Q  0.6645  15.31$  11.31$  1.3$
|557>   Q  0.6645  14.4$  12.62$  1.27$
|558>   Q  -1.3290  14.71$  11.87$  0.98$
|559>   Q  0.6645  11.02$  3.88$  10.61$
|560>   Q  0.6645  10.3$  2.93$  11.58$
|561>   Q  -1.3290  10.94$  3.18$  11.05$
|562>   Q  0.6645  2.61$  10.57$  8.29$
|563>   Q  0.6645  4.09$  11.16$  8.66$
|564>   Q  -1.3290  3.44$  10.57$  8.58$
|565>   Q  0.6645  9.32$  5.04$  4.71$
|566>   Q  0.6645  10.2$  4.21$  5.71$
|567>   Q  -1.3290  9.85$  4.91$  5.37$
|568>   Q  0.6645  16.92$  3.36$  16.42$
|569>   Q  0.6645  16.99$  4.1$  15.07$
|570>   Q  -1.3290  17.1$  3.99$  15.91$
|571>   Q  0.6645  11.77$  11.03$  5.7$
|572>   Q  0.6645  12.68$  9.78$  5.82$
|573>   Q  -1.3290  11.99$  10.22$  5.56$
|574>   Q  0.6645  14.88$  8.87$  2.1$
|575>   Q  0.6645  14.48$  8.74$  0.53$
|576>   Q  -1.3290  14.81$  8.5$  1.31$
|577>   Q  0.6645  15.98$  2.23$  7.2$
|578>   Q  0.6645  15.24$  3.22$  6.37$
|579>   Q  -1.3290  15.54$  2.48$  6.53$
|580>   Q  0.6645  11.62$  22.39$  11.92$
|581>   Q  0.6645  11.98$  21.03$  11.89$
|582>   Q  -1.3290  11.42$  21.61$  11.81$
|583>   Q  0.6645  12.14$  19.7$  9.86$
|584>   Q  0.6645  13.63$  20.25$  9.67$
|585>   Q  -1.3290  12.99$  19.72$  9.96$
|586>   Q  0.6645  6.36$  17.84$  13.06$
|587>   Q  0.6645  6.69$  19.44$  12.88$
|588>   Q  -1.3290  6.74$  18.56$  12.75$
|589>   Q  0.6645  9.6$  11.86$  20.36$
|590>   Q  0.6645  9.64$  10.26$  20.73$
|591>   Q  -1.3290  9.34$  11.08$  20.69$
|592>   Q  0.6645  21.17$  13.05$  13.46$
|593>   Q  0.6645  20.72$  13.36$  14.86$
|594>   Q  -1.3290  20.87$  13.54$  14.07$
|595>   Q  0.6645  2.97$  16.78$  7.68$
|596>   Q  0.6645  4.23$  16.45$  8.49$
|597>   Q  -1.3290  3.4$  16.57$  8.37$
|598>   Q  0.6645  8.74$  14.91$  2.16$
|599>   Q  0.6645  7.91$  13.61$  1.94$
|600>   Q  -1.3290  8.36$  14.29$  1.69$
|601>   Q  0.6645  7.01$  2.25$  12.43$
|602>   Q  0.6645  5.8$  2.36$  13.41$
|603>   Q  -1.3290  6.19$  2.35$  12.63$
|604>   Q  0.6645  20.42$  4.82$  15.58$
|605>   Q  0.6645  18.93$  4.03$  15.64$
|606>   Q  -1.3290  19.84$  4.13$  15.49$
|607>   Q  0.6645  7.06$  13.3$  6.01$
|608>   Q  0.6645  6.83$  13.2$  4.52$
|609>   Q  -1.3290  7.01$  12.91$  5.28$
|610>   Q  0.6645  13.64$  11.3$  16.57$
|611>   Q  0.6645  12.75$  9.98$  16.7$
|612>   Q  -1.3290  13.3$  10.59$  16.92$
|613>   Q  0.6645  5.85$  9.35$  18.58$
|614>   Q  0.6645  6.4$  9.16$  19.93$
|615>   Q  -1.3290  6.26$  9.57$  19.25$
|616>   Q  0.6645  1.88$  13.95$  7.36$
|617>   Q  0.6645  1.52$  14.42$  8.85$
|618>   Q  -1.3290  1.8$  13.9$  8.23$
|619>   Q  0.6645  13.23$  15.16$  12.56$
|620>   Q  0.6645  13.96$  15.79$  13.7$
|621>   Q  -1.3290  13.92$  15.37$  12.96$
|622>   Q  0.6645  15.68$  0.94$  12.05$
|623>   Q  0.6645  15.27$  2.16$  11.45$
|624>   Q  -1.3290  15.11$  1.45$  11.82$
|625>   Q  0.6645  12.61$  13.75$  19.09$
|626>   Q  0.6645  13.89$  14.52$  18.78$
|627>   Q  -1.3290  13.1$  14.44$  19.08$
|628>   Q  0.6645  20.04$  13.8$  17.45$
|629>   Q  0.6645  19.68$  12.44$  16.63$
|630>   Q  -1.3290  20.15$  13.08$  16.94$
|631>   Q  0.6645  19.35$  10.93$  15.29$
|632>   Q  0.6645  18.48$  10.41$  16.35$
|633>   Q  -1.3290  18.76$  11$  15.85$
|634>   Q  0.6645  1.81$  15.48$  12.89$
|635>   Q  0.6645  0.69$  14.9$  13.71$
|636>   Q  -1.3290  1.35$  15.37$  13.57$
|637>   Q  0.6645  5.65$  6.13$  4.2$
|638>   Q  0.6645  6.72$  5.05$  4.19$
|639>   Q  -1.3290  6$  5.39$  4.45$
|640>   Q  0.6645  16.17$  13.67$  11.3$
|641>   Q  0.6645  14.84$  13.87$  12.23$
|642>   Q  -1.3290  15.42$  13.48$  11.72$
|643>   Q  0.6645  7.64$  10.83$  16.78$
|644>   Q  0.6645  7.78$  10.36$  18.26$
|645>   Q  -1.3290  8.01$  10.45$  17.44$
|646>   Q  0.6645  14.42$  9.74$  18.06$
|647>   Q  0.6645  15.09$  8.44$  18.45$
|648>   Q  -1.3290  15.02$  9.27$  18.45$
|649>   Q  0.6645  6.15$  16.83$  7.75$
|650>   Q  0.6645  6.56$  17.5$  9.06$
|651>   Q  -1.3290  6.09$  16.94$  8.57$
|652>   Q  0.6645  10.29$  12.88$  18.57$
|653>   Q  0.6645  9.01$  12.12$  17.93$
|654>   Q  -1.3290  9.55$  12.79$  18.12$
|655>   Q  0.6645  15.72$  13.04$  15.46$
|656>   Q  0.6645  17.12$  12.36$  15.82$
|657>   Q  -1.3290  16.58$  13.01$  15.63$
|658>   Q  0.6645  14.36$  16.41$  5.16$
|659>   Q  0.6645  14.18$  16.96$  6.45$
|660>   Q  -1.3290  14.33$  16.34$  5.96$
|661>   Q  0.6645  10.7$  4.86$  0.66$
|662>   Q  0.6645  12.16$  5.23$  1.21$
|663>   Q  -1.3290  11.39$  4.87$  1.22$
|664>   Q  0.6645  8.53$  4.2$  20.97$
|665>   Q  0.6645  8.8$  5.66$  20.58$
|666>   Q  -1.3290  8.88$  4.95$  21.03$
|667>   Q  0.6645  17.94$  14.87$  11.57$
|668>   Q  0.6645  18.19$  14.94$  10$
|669>   Q  -1.3290  17.74$  14.94$  10.74$
|670>   Q  0.6645  3.4$  10.2$  13.34$
|671>   Q  0.6645  3.49$  9.05$  12.27$
|672>   Q  -1.3290  3.59$  9.42$  13.04$
|673> *
|674> 
|675>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.690000   11.070000    9.080000
  H     10.020000   11.590000    8.220000
  H      8.710000   11.430000    9.340000
  C     10.790000   11.240000   10.180000
  H     11.700000   10.680000    9.830000
  H     11.030000   12.300000   10.260000
  C     10.490000   10.630000   11.590000
  H     10.370000    9.500000   11.430000
  H      9.490000   10.930000   11.880000
  C     11.440000   10.910000   12.710000
  H     10.970000   10.640000   13.630000
  H     11.770000   11.980000   12.770000
  O     12.620000   10.080000   12.540000
  H     13.090000   10.190000   13.370000
  O      9.480000    9.610000    8.780000
  H      8.730000    9.630000    8.160000
  O      6.900000    9.390000    7.530000
  H      7.150000    9.720000    6.670000
  H      6.650000    8.470000    7.340000
  O      8.120000    8.320000   12.400000
  H      8.910000    7.810000   12.330000
  H      8.020000    8.630000   11.450000
  O     12.310000   14.690000    8.450000
  H     12.240000   13.900000    7.920000
  H     11.730000   14.510000    9.200000
  O     12.200000    8.090000   14.800000
  H     11.680000    7.980000   13.970000
  H     11.490000    8.040000   15.440000
  O     12.120000    8.350000    8.750000
  H     12.770000    8.800000    8.250000
  H     11.210000    8.730000    8.670000
  O      8.890000    7.150000    9.700000
  H      8.250000    6.780000    9.060000
  H      9.080000    8.060000    9.420000
  O     14.200000    9.930000    7.690000
  H     14.990000    9.990000    7.120000
  H     14.210000   10.700000    8.340000
  O     13.240000    7.790000   11.020000
  H     12.810000    8.060000   10.170000
  H     13.140000    8.590000   11.600000
  O      7.390000    5.860000   14.240000
  H      8.290000    5.880000   14.630000
  H      7.220000    6.820000   14.220000
  O      5.240000    7.200000    8.390000
  H      4.980000    7.010000    9.340000
  H      4.500000    6.730000    7.930000
  O     10.430000    8.770000   17.040000
  H     10.520000    8.380000   17.990000
  H      9.730000    9.430000   17.070000
  O     15.130000    9.680000   14.700000
  H     14.690000    8.840000   14.910000
  H     15.370000    9.710000   13.710000
  O      8.030000   13.720000   11.460000
  H      7.220000   13.250000   11.080000
  H      8.090000   13.370000   12.380000
  O     14.590000    6.380000   15.500000
  H     15.170000    6.250000   14.700000
  H     13.720000    6.640000   15.130000
  O      9.600000    6.340000   15.670000
  H      9.590000    7.180000   16.180000
  H     10.000000    5.730000   16.290000
  O     12.010000   12.770000    6.530000
  H     12.800000   12.850000    5.940000
  H     11.230000   13.120000    6.090000
  O     14.230000   12.390000   15.050000
  H     13.410000   12.740000   14.600000
  H     14.580000   11.740000   14.470000
  O      6.190000    8.990000   14.350000
  H      7.010000    8.870000   13.800000
  H      5.440000    9.270000   13.780000
  O     10.610000    7.270000   12.530000
  H     11.160000    7.210000   11.720000
  H     10.500000    6.370000   12.820000
  O      6.080000    9.150000   10.370000
  H      5.860000    8.950000    9.460000
  H      5.620000    8.540000   10.980000
  O      7.330000    5.920000    7.260000
  H      6.500000    6.370000    7.470000
  H      7.300000    5.910000    6.300000
  O     15.790000   10.600000   12.170000
  H     16.190000   10.280000   11.330000
  H     15.370000   11.450000   11.890000
  O      7.140000    3.870000    8.950000
  H      7.250000    4.600000    8.320000
  H      7.050000    4.380000    9.820000
  O     13.720000   17.270000    8.510000
  H     13.910000   17.640000    9.360000
  H     13.490000   16.320000    8.700000
  O      9.520000    8.030000    5.940000
  H     10.330000    8.500000    5.720000
  H      9.790000    7.180000    6.380000
  O     10.030000   14.640000   10.070000
  H      9.220000   14.320000   10.550000
  H      9.720000   15.190000    9.320000
  O      7.760000    9.560000    4.620000
  H      8.280000    9.910000    3.910000
  H      8.370000    8.950000    5.130000
  O     11.160000    5.730000    9.610000
  H     11.670000    6.280000    9.070000
  H     10.350000    6.200000    9.780000
  O      7.230000    5.480000   11.260000
  H      7.420000    5.320000   12.220000
  H      7.920000    6.120000   11.020000
  O     11.500000   13.800000   14.490000
  H     10.910000   13.690000   15.260000
  H     11.070000   14.350000   13.820000
  Q     10.140000    9.240000    1.990000
  Q     11.130000    8.100000    2.400000
  Q     10.690000    8.590000    1.860000
  Q      4.010000   17.310000   12.430000
  Q      3.630000   17.060000   13.890000
  Q      4.150000   17.040000   13.210000
  Q     16.710000   10.460000    5.780000
  Q     17.990000   10.700000    6.580000
  Q     17.150000   10.710000    6.430000
  Q     10.750000   19.430000   17.900000
  Q     11.060000   18.020000   17.250000
  Q     10.650000   18.770000   17.360000
  Q      6.110000   16.090000   15.180000
  Q      6.250000   16.860000   16.520000
  Q      6.480000   16.600000   15.740000
  Q      4.510000    7.900000   16.740000
  Q      5.640000    8.650000   16.170000
  Q      5.250000    8.320000   16.810000
  Q     19.150000   13.930000   13.460000
  Q     17.700000   13.890000   13.990000
  Q     18.310000   14.080000   13.440000
  Q     12.670000   10.010000    3.770000
  Q     13.080000   10.690000    2.520000
  Q     13.210000   10.210000    3.200000
  Q     11.690000    6.370000   19.130000
  Q     11.190000    7.570000   20.030000
  Q     11.140000    6.960000   19.420000
  Q      6.530000   10.480000   15.160000
  Q      5.660000   11.640000   15.830000
  Q      6.360000   11.240000   15.540000
  Q      9.010000   14.220000   16.840000
  Q      8.080000   15.200000   16.190000
  Q      8.820000   14.770000   16.270000
  Q     19.280000    5.600000   17.630000
  Q     17.860000    5.460000   17.230000
  Q     18.470000    5.690000   17.740000
  Q     12.250000   11.350000   18.640000
  Q     11.790000   11.500000   19.970000
  Q     11.870000   11.760000   19.210000
  Q      0.510000    8.020000    7.810000
  Q      0.890000    7.500000    6.360000
  Q      0.950000    7.990000    7.090000
  Q      2.020000    5.050000   12.550000
  Q      3.210000    4.130000   11.760000
  Q      2.840000    4.750000   12.270000
  Q     16.020000   17.580000   17.010000
  Q     14.620000   17.130000   16.520000
  Q     15.300000   17.170000   17.060000
  Q      4.560000    2.050000    7.620000
  Q      5.730000    3.010000    7.940000
  Q      4.930000    2.820000    7.730000
  Q     18.670000    7.310000   13.820000
  Q     18.430000    7.710000   15.280000
  Q     18.880000    7.640000   14.570000
  Q     12.170000    9.430000   21.030000
  Q     10.960000    8.930000   21.780000
  Q     11.360000    9.260000   21.130000
  Q      5.170000   15.230000   13.370000
  Q      6.360000   14.290000   14.010000
  Q      5.600000   14.690000   13.940000
  Q      7.640000   11.500000   -0.030000
  Q      6.210000   11.380000    0.800000
  Q      7.060000   11.280000    0.640000
  Q      9.090000    1.560000   13.250000
  Q      8.840000    0.850000   11.880000
  Q      8.740000    1.470000   12.470000
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  Q      6.300000   13.830000    8.100000
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  Q     13.100000   14.440000   19.080000
  Q     20.040000   13.800000   17.450000
  Q     19.680000   12.440000   16.630000
  Q     20.150000   13.080000   16.940000
  Q     19.350000   10.930000   15.290000
  Q     18.480000   10.410000   16.350000
  Q     18.760000   11.000000   15.850000
  Q      1.810000   15.480000   12.890000
  Q      0.690000   14.900000   13.710000
  Q      1.350000   15.370000   13.570000
  Q      5.650000    6.130000    4.200000
  Q      6.720000    5.050000    4.190000
  Q      6.000000    5.390000    4.450000
  Q     16.170000   13.670000   11.300000
  Q     14.840000   13.870000   12.230000
  Q     15.420000   13.480000   11.720000
  Q      7.640000   10.830000   16.780000
  Q      7.780000   10.360000   18.260000
  Q      8.010000   10.450000   17.440000
  Q     14.420000    9.740000   18.060000
  Q     15.090000    8.440000   18.450000
  Q     15.020000    9.270000   18.450000
  Q      6.150000   16.830000    7.750000
  Q      6.560000   17.500000    9.060000
  Q      6.090000   16.940000    8.570000
  Q     10.290000   12.880000   18.570000
  Q      9.010000   12.120000   17.930000
  Q      9.550000   12.790000   18.120000
  Q     15.720000   13.040000   15.460000
  Q     17.120000   12.360000   15.820000
  Q     16.580000   13.010000   15.630000
  Q     14.360000   16.410000    5.160000
  Q     14.180000   16.960000    6.450000
  Q     14.330000   16.340000    5.960000
  Q     10.700000    4.860000    0.660000
  Q     12.160000    5.230000    1.210000
  Q     11.390000    4.870000    1.220000
  Q      8.530000    4.200000   20.970000
  Q      8.800000    5.660000   20.580000
  Q      8.880000    4.950000   21.030000
  Q     17.940000   14.870000   11.570000
  Q     18.190000   14.940000   10.000000
  Q     17.740000   14.940000   10.740000
  Q      3.400000   10.200000   13.340000
  Q      3.490000    9.050000   12.270000
  Q      3.590000    9.420000   13.040000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.311446   20.919268   17.158713
   1 H     1.0000    0     1.008   18.935056   21.901926   15.533549
   2 H     1.0000    0     1.008   16.459515   21.599570   17.650042
   3 C     6.0000    0    12.011   20.390145   21.240522   19.237412
   4 H     1.0000    0     1.008   22.109796   20.182275   18.576008
   5 H     1.0000    0     1.008   20.843679   23.243631   19.388590
   6 C     6.0000    0    12.011   19.823227   20.087789   21.901926
   7 H     1.0000    0     1.008   19.596460   17.952398   21.599570
   8 H     1.0000    0     1.008   17.933501   20.654707   22.449946
   9 C     6.0000    0    12.011   21.618467   20.616912   24.018419
  10 H     1.0000    0     1.008   20.730296   20.106686   25.756967
  11 H     1.0000    0     1.008   22.242077   22.638919   24.131803
  12 O     8.0000    0    15.999   23.848344   19.048439   23.697166
  13 H     1.0000    0     1.008   24.736515   19.256309   25.265638
  14 O     8.0000    0    15.999   17.914604   18.160268   16.591795
  15 H     1.0000    0     1.008   16.497309   18.198063   15.420165
  16 O     8.0000    0    15.999   13.039110   17.744528   14.229638
  17 H     1.0000    0     1.008   13.511542   18.368138   12.604473
  18 H     1.0000    0     1.008   12.566679   16.005980   13.870590
  19 O     8.0000    0    15.999   15.344576   15.722521   23.432604
  20 H     1.0000    0     1.008   16.837460   14.758761   23.300323
  21 H     1.0000    0     1.008   15.155604   16.308337   21.637364
  22 O     8.0000    0    15.999   23.262529   27.760077   15.968186
  23 H     1.0000    0     1.008   23.130248   26.267193   14.966631
  24 H     1.0000    0     1.008   22.166488   27.419926   17.385480
  25 O     8.0000    0    15.999   23.054659   15.287884   27.967947
  26 H     1.0000    0     1.008   22.072001   15.080015   26.399474
  27 H     1.0000    0     1.008   21.712953   15.193398   29.177372
  28 O     8.0000    0    15.999   22.903481   15.779213   16.535104
  29 H     1.0000    0     1.008   24.131803   16.629590   15.590241
  30 H     1.0000    0     1.008   21.183830   16.497309   16.383926
  31 O     8.0000    0    15.999   16.799665   13.511542   18.330343
  32 H     1.0000    0     1.008   15.590241   12.812343   17.120919
  33 H     1.0000    0     1.008   17.158713   15.231193   17.801220
  34 O     8.0000    0    15.999   26.834111   18.764981   14.531994
  35 H     1.0000    0     1.008   28.326995   18.878364   13.454850
  36 H     1.0000    0     1.008   26.853008   20.220070   15.760316
  37 O     8.0000    0    15.999   25.019974   14.720967   20.824782
  38 H     1.0000    0     1.008   24.207392   15.231193   19.218515
  39 H     1.0000    0     1.008   24.831001   16.232747   21.920823
  40 O     8.0000    0    15.999   13.965076   11.073795   26.909700
  41 H     1.0000    0     1.008   15.665830   11.111590   27.646693
  42 H     1.0000    0     1.008   13.643823   12.887932   26.871906
  43 O     8.0000    0    15.999    9.902165   13.606028   15.854802
  44 H     1.0000    0     1.008    9.410836   13.246980   17.650042
  45 H     1.0000    0     1.008    8.503768   12.717857   14.985528
  46 O     8.0000    0    15.999   19.709844   16.572898   32.200933
  47 H     1.0000    0     1.008   19.879919   15.835905   33.996173
  48 H     1.0000    0     1.008   18.387035   17.820117   32.257625
  49 O     8.0000    0    15.999   28.591556   18.292549   27.778974
  50 H     1.0000    0     1.008   27.760077   16.705179   28.175817
  51 H     1.0000    0     1.008   29.045091   18.349241   25.908145
  52 O     8.0000    0    15.999   15.174501   25.927043   21.656261
  53 H     1.0000    0     1.008   13.643823   25.038871   20.938166
  54 H     1.0000    0     1.008   15.287884   25.265638   23.394810
  55 O     8.0000    0    15.999   27.571104   12.056453   29.290755
  56 H     1.0000    0     1.008   28.667145   11.810788   27.778974
  57 H     1.0000    0     1.008   25.927043   12.547782   28.591556
  58 O     8.0000    0    15.999   18.141371   11.980864   29.612009
  59 H     1.0000    0     1.008   18.122474   13.568234   30.575769
  60 H     1.0000    0     1.008   18.897261   10.828131   30.783639
  61 O     8.0000    0    15.999   22.695611   24.131803   12.339912
  62 H     1.0000    0     1.008   24.188495   24.282981   11.224973
  63 H     1.0000    0     1.008   21.221624   24.793207   11.508432
  64 O     8.0000    0    15.999   26.890803   23.413707   28.440378
  65 H     1.0000    0     1.008   25.341227   24.075111   27.590002
  66 H     1.0000    0     1.008   27.552207   22.185385   27.344337
  67 O     8.0000    0    15.999   11.697405   16.988638   27.117570
  68 H     1.0000    0     1.008   13.246980   16.761871   26.078221
  69 H     1.0000    0     1.008   10.280110   17.517761   26.040426
  70 O     8.0000    0    15.999   20.049994   13.738309   23.678268
  71 H     1.0000    0     1.008   21.089344   13.624925   22.147590
  72 H     1.0000    0     1.008   19.842124   12.037555   24.226289
  73 O     8.0000    0    15.999   11.489535   17.290994   19.596460
  74 H     1.0000    0     1.008   11.073795   16.913049   17.876809
  75 H     1.0000    0     1.008   10.620261   16.138261   20.749193
  76 O     8.0000    0    15.999   13.851693   11.187179   13.719412
  77 H     1.0000    0     1.008   12.283220   12.037555   14.116254
  78 H     1.0000    0     1.008   13.795001   11.168281   11.905275
  79 O     8.0000    0    15.999   29.838776   20.031097   22.997967
  80 H     1.0000    0     1.008   30.594666   19.426385   21.410597
  81 H     1.0000    0     1.008   29.045091   21.637364   22.468844
  82 O     8.0000    0    15.999   13.492645    7.313240   16.913049
  83 H     1.0000    0     1.008   13.700514    8.692740   15.722521
  84 H     1.0000    0     1.008   13.322569    8.277000   18.557111
  85 O     8.0000    0    15.999   25.927043   32.635570   16.081569
  86 H     1.0000    0     1.008   26.286091   33.334769   17.687837
  87 H     1.0000    0     1.008   25.492406   30.840331   16.440617
  88 O     8.0000    0    15.999   17.990193   15.174501   11.224973
  89 H     1.0000    0     1.008   19.520871   16.062672   10.809233
  90 H     1.0000    0     1.008   18.500419   13.568234   12.056453
  91 O     8.0000    0    15.999   18.953953   27.665591   19.029542
  92 H     1.0000    0     1.008   17.423275   27.060878   19.936611
  93 H     1.0000    0     1.008   18.368138   28.704940   17.612248
  94 O     8.0000    0    15.999   14.664275   18.065782    8.730535
  95 H     1.0000    0     1.008   15.646932   18.727186    7.388829
  96 H     1.0000    0     1.008   15.817008   16.913049    9.694295
  97 O     8.0000    0    15.999   21.089344   10.828131   18.160268
  98 H     1.0000    0     1.008   22.053104   11.867480   17.139816
  99 H     1.0000    0     1.008   19.558665   11.716302   18.481522
 100 O     8.0000    0    15.999   13.662720   10.355699   21.278316
 101 H     1.0000    0     1.008   14.021768   10.053343   23.092453
 102 H     1.0000    0     1.008   14.966631   11.565124   20.824782
 103 O     8.0000    0    15.999   21.731851   26.078221   27.382132
 104 H     1.0000    0     1.008   20.616912   25.870351   28.837221
 105 H     1.0000    0     1.008   20.919268   27.117570   26.116015
 106 Q     0.6645    0     0.000   19.161823   17.461069    3.760555
 107 Q     0.6645    0     0.000   21.032652   15.306782    4.535343
 108 Q    -1.3290    0     0.000   20.201172   16.232747    3.514891
 109 Q     0.6645    0     0.000    7.577802   32.711159   23.489296
 110 Q     0.6645    0     0.000    6.859706   32.238728   26.248296
 111 Q    -1.3290    0     0.000    7.842363   32.200933   24.963282
 112 Q     0.6645    0     0.000   31.577324   19.766535   10.922617
 113 Q     0.6645    0     0.000   33.996173   20.220070   12.434398
 114 Q    -1.3290    0     0.000   32.408803   20.238967   12.150939
 115 Q     0.6645    0     0.000   20.314556   36.717379   33.826098
 116 Q     0.6645    0     0.000   20.900371   34.052865   32.597776
 117 Q    -1.3290    0     0.000   20.125583   35.470160   32.805646
 118 Q     0.6645    0     0.000   11.546227   30.405693   28.686043
 119 Q     0.6645    0     0.000   11.810788   31.860783   31.218276
 120 Q    -1.3290    0     0.000   12.245425   31.369454   29.744289
 121 Q     0.6645    0     0.000    8.522665   14.928836   31.634015
 122 Q     0.6645    0     0.000   10.658055   16.346131   30.556872
 123 Q    -1.3290    0     0.000    9.921062   15.722521   31.766296
 124 Q     0.6645    0     0.000   36.188255   26.323885   25.435714
 125 Q     0.6645    0     0.000   33.448153   26.248296   26.437269
 126 Q    -1.3290    0     0.000   34.600886   26.607344   25.397919
 127 Q     0.6645    0     0.000   23.942830   18.916159    7.124268
 128 Q     0.6645    0     0.000   24.717618   20.201172    4.762110
 129 Q    -1.3290    0     0.000   24.963282   19.294104    6.047124
 130 Q     0.6645    0     0.000   22.090899   12.037555   36.150461
 131 Q     0.6645    0     0.000   21.146035   14.305227   37.851214
 132 Q    -1.3290    0     0.000   21.051549   13.152494   36.698482
 133 Q     0.6645    0     0.000   12.339912   19.804330   28.648248
 134 Q     0.6645    0     0.000   10.695850   21.996412   29.914365
 135 Q    -1.3290    0     0.000   12.018658   21.240522   29.366344
 136 Q     0.6645    0     0.000   17.026432   26.871906   31.822988
 137 Q     0.6645    0     0.000   15.268987   28.723837   30.594666
 138 Q    -1.3290    0     0.000   16.667385   27.911255   30.745844
 139 Q     0.6645    0     0.000   36.433920   10.582466   33.315872
 140 Q     0.6645    0     0.000   33.750509   10.317905   32.559981
 141 Q    -1.3290    0     0.000   34.903242   10.752542   33.523742
 142 Q     0.6645    0     0.000   23.149145   21.448392   35.224495
 143 Q     0.6645    0     0.000   22.279871   21.731851   37.737831
 144 Q    -1.3290    0     0.000   22.431049   22.223179   36.301639
 145 Q     0.6645    0     0.000    0.963760   15.155604   14.758761
 146 Q     0.6645    0     0.000    1.681856   14.172946   12.018658
 147 Q    -1.3290    0     0.000    1.795240   15.098912   13.398158
 148 Q     0.6645    0     0.000    3.817247    9.543117   23.716063
 149 Q     0.6645    0     0.000    6.066021    7.804569   22.223179
 150 Q    -1.3290    0     0.000    5.366822    8.976199   23.186940
 151 Q     0.6645    0     0.000   30.273413   33.221385   32.144242
 152 Q     0.6645    0     0.000   27.627796   32.371009   31.218276
 153 Q    -1.3290    0     0.000   28.912810   32.446598   32.238728
 154 Q     0.6645    0     0.000    8.617151    3.873939   14.399713
 155 Q     0.6645    0     0.000   10.828131    5.688076   15.004426
 156 Q    -1.3290    0     0.000    9.316350    5.329028   14.607583
 157 Q     0.6645    0     0.000   35.281187   13.813898   26.116015
 158 Q     0.6645    0     0.000   34.827653   14.569788   28.875015
 159 Q    -1.3290    0     0.000   35.678029   14.437508   27.533310
 160 Q     0.6645    0     0.000   22.997967   17.820117   39.740941
 161 Q     0.6645    0     0.000   20.711398   16.875254   41.158235
 162 Q    -1.3290    0     0.000   21.467289   17.498864   39.929913
 163 Q     0.6645    0     0.000    9.769884   28.780529   25.265638
 164 Q     0.6645    0     0.000   12.018658   27.004186   26.475063
 165 Q    -1.3290    0     0.000   10.582466   27.760077   26.342782
 166 Q     0.6645    0     0.000   14.437508   21.731851   -0.056692
 167 Q     0.6645    0     0.000   11.735199   21.505083    1.511781
 168 Q    -1.3290    0     0.000   13.341467   21.316111    1.209425
 169 Q     0.6645    0     0.000   17.177611    2.947973   25.038871
 170 Q     0.6645    0     0.000   16.705179    1.606267   22.449946
 171 Q    -1.3290    0     0.000   16.516206    2.777897   23.564885
 172 Q     0.6645    0     0.000   15.741419    7.785672    5.045569
 173 Q     0.6645    0     0.000   15.779213   10.620261    5.140055
 174 Q    -1.3290    0     0.000   15.571343    9.165172    5.744767
 175 Q     0.6645    0     0.000   11.395049   15.835905    7.577802
 176 Q     0.6645    0     0.000    9.108480   15.835905    9.013994
 177 Q    -1.3290    0     0.000    9.996651   15.268987    7.880158
 178 Q     0.6645    0     0.000   30.953714   31.048200   20.881474
 179 Q     0.6645    0     0.000   28.648248   31.067098   22.714508
 180 Q    -1.3290    0     0.000   29.800981   31.671810   21.807440
 181 Q     0.6645    0     0.000    8.541562   21.070446   12.169836
 182 Q     0.6645    0     0.000   10.072240   22.336563   10.299007
 183 Q    -1.3290    0     0.000    8.730535   21.864131   10.884823
 184 Q     0.6645    0     0.000   28.893913    9.410836   24.188495
 185 Q     0.6645    0     0.000   31.407248   10.525775   24.660926
 186 Q    -1.3290    0     0.000   30.160029    9.656501   25.038871
 187 Q     0.6645    0     0.000   32.257625   10.771439    9.448631
 188 Q     0.6645    0     0.000   30.367899   10.695850   11.602918
 189 Q    -1.3290    0     0.000   31.010406   10.204521   10.185624
 190 Q     0.6645    0     0.000    5.026672   15.798110   12.226528
 191 Q     0.6645    0     0.000    6.991987   17.593350   13.246980
 192 Q    -1.3290    0     0.000    6.330583   16.629590   12.169836
 193 Q     0.6645    0     0.000   27.060878   20.031097   40.307858
 194 Q     0.6645    0     0.000   27.495515   18.538213   37.945701
 195 Q    -1.3290    0     0.000   26.853008   18.821672   39.381893
 196 Q     0.6645    0     0.000   28.005741   32.937927    4.781007
 197 Q     0.6645    0     0.000   25.227844   32.937927    6.141610
 198 Q    -1.3290    0     0.000   26.909700   32.881235    6.066021
 199 Q     0.6645    0     0.000   19.785433   29.857673   31.615118
 200 Q     0.6645    0     0.000   22.166488   29.574214   33.372564
 201 Q    -1.3290    0     0.000   21.240522   30.235618   32.276522
 202 Q     0.6645    0     0.000   20.465734   33.674920    6.538452
 203 Q     0.6645    0     0.000   21.146035   35.413468    3.968425
 204 Q    -1.3290    0     0.000   21.127138   34.959933    5.612487
 205 Q     0.6645    0     0.000   32.597776   16.005980    8.352590
 206 Q     0.6645    0     0.000   29.555317   16.043775    8.428179
 207 Q    -1.3290    0     0.000   31.029303   16.667385    8.371487
 208 Q     0.6645    0     0.000   30.537974   31.218276   13.492645
 209 Q     0.6645    0     0.000   32.843440   29.668700   14.569788
 210 Q    -1.3290    0     0.000   31.974166   30.991509   14.229638
 211 Q     0.6645    0     0.000   25.379022   11.716302   22.449946
 212 Q     0.6645    0     0.000   24.150700    9.580911   23.961727
 213 Q    -1.3290    0     0.000   25.171152   10.223418   22.941275
 214 Q     0.6645    0     0.000   18.953953   34.770961   21.221624
 215 Q     0.6645    0     0.000   17.215405   36.320536   19.747638
 216 Q    -1.3290    0     0.000   18.557111   35.621338   20.031097
 217 Q     0.6645    0     0.000   40.931468   20.049994    9.732090
 218 Q     0.6645    0     0.000   41.951920   17.555556   11.130487
 219 Q    -1.3290    0     0.000   40.912571   18.462624   10.242316
 220 Q     0.6645    0     0.000   26.796317    5.782562   18.443727
 221 Q     0.6645    0     0.000   27.004186    7.955747   20.390145
 222 Q    -1.3290    0     0.000   27.514413    6.935295   19.275207
 223 Q     0.6645    0     0.000    5.650281   32.975721   18.651597
 224 Q     0.6645    0     0.000    3.703863   34.941036   19.388590
 225 Q    -1.3290    0     0.000    4.969980   33.996173   19.615357
 226 Q     0.6645    0     0.000   -1.247219   18.538213   19.539768
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 401 Q     0.6645    0     0.000   27.949050   23.640474   18.878364
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 466 Q     0.6645    0     0.000    7.615596   27.760077   28.421481
 467 Q     0.6645    0     0.000    4.818802   28.062433   28.232508
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 470 Q     0.6645    0     0.000   28.648248    8.711637   16.383926
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 473 Q     0.6645    0     0.000   26.116015   27.816769    4.856596
 474 Q    -1.3290    0     0.000   27.608899   27.344337    4.478651
 475 Q     0.6645    0     0.000   10.261213   29.517522    7.710083
 476 Q     0.6645    0     0.000    8.031336   31.067098    8.787227
 477 Q    -1.3290    0     0.000    9.562014   30.575769    8.654946
 478 Q     0.6645    0     0.000   17.290994   35.640235   30.292310
 479 Q     0.6645    0     0.000   14.664275   34.544194   29.555317
 480 Q    -1.3290    0     0.000   15.930391   35.507954   29.441933
 481 Q     0.6645    0     0.000   17.309891   13.303672   36.301639
 482 Q     0.6645    0     0.000   15.495754   15.098912   37.416577
 483 Q    -1.3290    0     0.000   15.930391   13.681617   36.830762
 484 Q     0.6645    0     0.000   21.845234    6.028226    7.861261
 485 Q     0.6645    0     0.000   21.750748    6.519555    4.988877
 486 Q    -1.3290    0     0.000   21.637364    5.631384    6.330583
 487 Q     0.6645    0     0.000    7.596699   11.905275   21.845234
 488 Q     0.6645    0     0.000   10.469083   12.566679   21.977515
 489 Q    -1.3290    0     0.000    8.938405   12.850138   21.731851
 490 Q     0.6645    0     0.000   28.856118   24.736515   11.678508
 491 Q     0.6645    0     0.000   28.100228   27.552207   12.528884
 492 Q    -1.3290    0     0.000   28.912810   26.116015   12.585576
 493 Q     0.6645    0     0.000   26.342782    8.333692   29.952159
 494 Q     0.6645    0     0.000   25.643584    6.330583   27.967947
 495 Q    -1.3290    0     0.000   25.832556    6.897500   29.423036
 496 Q     0.6645    0     0.000   24.736515   34.052865   28.572659
 497 Q     0.6645    0     0.000   23.980625   31.671810   29.857673
 498 Q    -1.3290    0     0.000   24.963282   32.559981   28.969502
 499 Q     0.6645    0     0.000   34.260735   11.073795   22.223179
 500 Q     0.6645    0     0.000   32.881235   13.587131   21.996412
 501 Q    -1.3290    0     0.000   33.674920   12.396603   22.752303
 502 Q     0.6645    0     0.000   20.163378   39.325201   12.925727
 503 Q     0.6645    0     0.000   20.049994   37.189810   14.380816
 504 Q    -1.3290    0     0.000   19.520871   38.474824   13.965076
 505 Q     0.6645    0     0.000   33.599331   12.982419   15.798110
 506 Q     0.6645    0     0.000   33.467050   15.968186   15.703624
 507 Q    -1.3290    0     0.000   34.109557   14.475302   15.590241
 508 Q     0.6645    0     0.000   40.024400   11.754097   16.894152
 509 Q     0.6645    0     0.000   37.775625   13.700514   16.194953
 510 Q    -1.3290    0     0.000   39.325201   13.209186   16.629590
 511 Q     0.6645    0     0.000    6.028226   28.610454   19.350796
 512 Q     0.6645    0     0.000    4.176295   26.890803   20.616912
 513 Q    -1.3290    0     0.000    5.423514   27.778974   20.541323
 514 Q     0.6645    0     0.000   34.733166   29.498625   32.389906
 515 Q     0.6645    0     0.000   34.808755   30.575769   35.130009
 516 Q    -1.3290    0     0.000   35.413468   29.952159   33.750509
 517 Q     0.6645    0     0.000   34.411913    7.917953   14.720967
 518 Q     0.6645    0     0.000   31.993063    9.240761   16.327234
 519 Q    -1.3290    0     0.000   33.504844    8.636048   15.968186
 520 Q     0.6645    0     0.000   28.837221   23.319220    7.880158
 521 Q     0.6645    0     0.000   26.758522   21.467289    8.277000
 522 Q    -1.3290    0     0.000   27.722282   22.563330    8.768329
 523 Q     0.6645    0     0.000   22.166488   10.487980   14.078460
 524 Q     0.6645    0     0.000   23.413707   11.300562   11.565124
 525 Q    -1.3290    0     0.000   23.300323   11.149384   13.190288
 526 Q     0.6645    0     0.000   11.980864    5.140055   29.649803
 527 Q     0.6645    0     0.000   13.795001    3.911733   31.104892
 528 Q    -1.3290    0     0.000   13.303672    5.158952   30.349002
 529 Q     0.6645    0     0.000   28.931707   21.372803    2.456644
 530 Q     0.6645    0     0.000   27.212056   23.848344    2.399952
 531 Q    -1.3290    0     0.000   27.797871   22.431049    1.851932
 532 Q     0.6645    0     0.000   20.824782    7.332137   20.049994
 533 Q     0.6645    0     0.000   19.464179    5.536898   21.883029
 534 Q    -1.3290    0     0.000   20.673604    6.009329   20.881474
 535 Q     0.6645    0     0.000    4.932185   19.974405   15.665830
 536 Q     0.6645    0     0.000    7.728980   21.089344   16.365028
 537 Q    -1.3290    0     0.000    6.500658   19.974405   16.213850
 538 Q     0.6645    0     0.000   17.612248    9.524220    8.900610
 539 Q     0.6645    0     0.000   19.275207    7.955747   10.790336
 540 Q    -1.3290    0     0.000   18.613802    9.278555   10.147829
 541 Q     0.6645    0     0.000   31.974166    6.349480   31.029303
 542 Q     0.6645    0     0.000   32.106447    7.747877   28.478173
 543 Q    -1.3290    0     0.000   32.314317    7.540007   30.065543
 544 Q     0.6645    0     0.000   22.242077   20.843679   10.771439
 545 Q     0.6645    0     0.000   23.961727   18.481522   10.998206
 546 Q    -1.3290    0     0.000   22.657816   19.313001   10.506877
 547 Q     0.6645    0     0.000   28.119125   16.761871    3.968425
 548 Q     0.6645    0     0.000   27.363234   16.516206    1.001555
 549 Q    -1.3290    0     0.000   27.986844   16.062672    2.475541
 550 Q     0.6645    0     0.000   30.197824    4.214089   13.606028
 551 Q     0.6645    0     0.000   28.799426    6.084918   12.037555
 552 Q    -1.3290    0     0.000   29.366344    4.686521   12.339912
 553 Q     0.6645    0     0.000   21.958618   42.310968   22.525536
 554 Q     0.6645    0     0.000   22.638919   39.740941   22.468844
 555 Q    -1.3290    0     0.000   21.580672   40.836982   22.317666
 556 Q     0.6645    0     0.000   22.941275   37.227605   18.632700
 557 Q     0.6645    0     0.000   25.756967   38.266954   18.273652
 558 Q    -1.3290    0     0.000   24.547542   37.265399   18.821672
 559 Q     0.6645    0     0.000   12.018658   33.712714   24.679823
 560 Q     0.6645    0     0.000   12.642268   36.736276   24.339673
 561 Q    -1.3290    0     0.000   12.736754   35.073317   24.094008
 562 Q     0.6645    0     0.000   18.141371   22.412152   38.474824
 563 Q     0.6645    0     0.000   18.216960   19.388590   39.174023
 564 Q    -1.3290    0     0.000   17.650042   20.938166   39.098434
 565 Q     0.6645    0     0.000   40.005502   24.660926   25.435714
 566 Q     0.6645    0     0.000   39.155125   25.246741   28.081330
 567 Q    -1.3290    0     0.000   39.438584   25.586892   26.588447
 568 Q     0.6645    0     0.000    5.612487   31.709605   14.513097
 569 Q     0.6645    0     0.000    7.993542   31.085995   16.043775
 570 Q    -1.3290    0     0.000    6.425069   31.312762   15.817008
 571 Q     0.6645    0     0.000   16.516206   28.175817    4.081808
 572 Q     0.6645    0     0.000   14.947734   25.719173    3.666069
 573 Q    -1.3290    0     0.000   15.798110   27.004186    3.193637
 574 Q     0.6645    0     0.000   13.246980    4.251884   23.489296
 575 Q     0.6645    0     0.000   10.960412    4.459754   25.341227
 576 Q    -1.3290    0     0.000   11.697405    4.440856   23.867241
 577 Q     0.6645    0     0.000   38.588208    9.108480   29.441933
 578 Q     0.6645    0     0.000   35.772516    7.615596   29.555317
 579 Q    -1.3290    0     0.000   37.492166    7.804569   29.271858
 580 Q     0.6645    0     0.000   13.341467   25.133358   11.357254
 581 Q     0.6645    0     0.000   12.906829   24.944385    8.541562
 582 Q    -1.3290    0     0.000   13.246980   24.396364    9.977754
 583 Q     0.6645    0     0.000   25.775864   21.353905   31.312762
 584 Q     0.6645    0     0.000   24.094008   18.859467   31.558426
 585 Q    -1.3290    0     0.000   25.133358   20.012200   31.974166
 586 Q     0.6645    0     0.000   11.054898   17.668939   35.111112
 587 Q     0.6645    0     0.000   12.094247   17.309891   37.662242
 588 Q    -1.3290    0     0.000   11.829686   18.084679   36.377228
 589 Q     0.6645    0     0.000    3.552685   26.361680   13.908384
 590 Q     0.6645    0     0.000    2.872384   27.249851   16.724076
 591 Q    -1.3290    0     0.000    3.401507   26.267193   15.552446
 592 Q     0.6645    0     0.000   25.001077   28.648248   23.734960
 593 Q     0.6645    0     0.000   26.380577   29.838776   25.889248
 594 Q    -1.3290    0     0.000   26.304988   29.045091   24.490851
 595 Q     0.6645    0     0.000   29.630906    1.776343   22.771200
 596 Q     0.6645    0     0.000   28.856118    4.081808   21.637364
 597 Q    -1.3290    0     0.000   28.553762    2.740103   22.336563
 598 Q     0.6645    0     0.000   23.829447   25.983734   36.074872
 599 Q     0.6645    0     0.000   26.248296   27.438823   35.489057
 600 Q    -1.3290    0     0.000   24.755412   27.287645   36.055975
 601 Q     0.6645    0     0.000   37.870112   26.078221   32.975721
 602 Q     0.6645    0     0.000   37.189810   23.508193   31.426146
 603 Q    -1.3290    0     0.000   38.077982   24.717618   32.011961
 604 Q     0.6645    0     0.000   36.566201   20.654707   28.893913
 605 Q     0.6645    0     0.000   34.922139   19.672049   30.897022
 606 Q    -1.3290    0     0.000   35.451262   20.786987   29.952159
 607 Q     0.6645    0     0.000    3.420404   29.252961   24.358570
 608 Q     0.6645    0     0.000    1.303911   28.156919   25.908145
 609 Q    -1.3290    0     0.000    2.551130   29.045091   25.643584
 610 Q     0.6645    0     0.000   10.676953   11.584021    7.936850
 611 Q     0.6645    0     0.000   12.698960    9.543117    7.917953
 612 Q    -1.3290    0     0.000   11.338357   10.185624    8.409281
 613 Q     0.6645    0     0.000   30.556872   25.832556   21.353905
 614 Q     0.6645    0     0.000   28.043536   26.210501   23.111351
 615 Q    -1.3290    0     0.000   29.139577   25.473508   22.147590
 616 Q     0.6645    0     0.000   14.437508   20.465734   31.709605
 617 Q     0.6645    0     0.000   14.702069   19.577563   34.506399
 618 Q    -1.3290    0     0.000   15.136706   19.747638   32.956824
 619 Q     0.6645    0     0.000   27.249851   18.405933   34.128454
 620 Q     0.6645    0     0.000   28.515967   15.949289   34.865447
 621 Q    -1.3290    0     0.000   28.383687   17.517761   34.865447
 622 Q     0.6645    0     0.000   11.621816   31.804091   14.645378
 623 Q     0.6645    0     0.000   12.396603   33.070207   17.120919
 624 Q    -1.3290    0     0.000   11.508432   32.011961   16.194953
 625 Q     0.6645    0     0.000   19.445282   24.339673   35.092214
 626 Q     0.6645    0     0.000   17.026432   22.903481   33.882790
 627 Q    -1.3290    0     0.000   18.046885   24.169597   34.241838
 628 Q     0.6645    0     0.000   29.706495   24.642029   29.215166
 629 Q     0.6645    0     0.000   32.352111   23.357015   29.895467
 630 Q    -1.3290    0     0.000   31.331659   24.585337   29.536419
 631 Q     0.6645    0     0.000   27.136467   31.010406    9.750987
 632 Q     0.6645    0     0.000   26.796317   32.049755   12.188734
 633 Q    -1.3290    0     0.000   27.079775   30.878125   11.262768
 634 Q     0.6645    0     0.000   20.220070    9.184069    1.247219
 635 Q     0.6645    0     0.000   22.979070    9.883268    2.286569
 636 Q    -1.3290    0     0.000   21.523981    9.202966    2.305466
 637 Q     0.6645    0     0.000   16.119364    7.936850   39.627557
 638 Q     0.6645    0     0.000   16.629590   10.695850   38.890564
 639 Q    -1.3290    0     0.000   16.780768    9.354144   39.740941
 640 Q     0.6645    0     0.000   33.901687   28.100228   21.864131
 641 Q     0.6645    0     0.000   34.374118   28.232508   18.897261
 642 Q    -1.3290    0     0.000   33.523742   28.232508   20.295659
 643 Q     0.6645    0     0.000    6.425069   19.275207   25.208947
 644 Q     0.6645    0     0.000    6.595144   17.102022   23.186940
 645 Q    -1.3290    0     0.000    6.784117   17.801220   24.642029

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.057780695608     0.00000000     0.00000000
 H      1   2   0     1.075918212505   108.42994784     0.00000000
 C      1   2   3     1.564896162689   107.38522686   234.28558403
 H      4   1   2     1.124366488295   107.21693278   292.52296886
 H      4   1   2     1.089770618066   108.18411927    50.19400416
 C      4   1   2     1.565311470603   117.13731701   176.23777187
 H      7   4   1     1.147562634456   106.15185136    61.69072763
 H      7   4   1     1.083558950865   108.06302352   312.53223237
 C      7   4   1     1.495091970415   118.68717100   187.15103103
 H     10   7   4     1.067801479677   108.56568711   165.78996680
 H     10   7   4     1.121338485918   113.94031954    44.19563487
 O     10   7   4     1.452652745841   108.75228094   283.41735713
 H     13  10   7     0.960156237286   103.35626126   190.52708300
 O      1   2   3     1.505224235787   110.99643751   113.90480362
 H     15   1   2     0.973293378175   102.38828459   293.55973766
 O     16  15   1     1.950230755577   157.86895139   251.63487933
 H     17  16  15     0.954463199919    90.15698139   180.68276370
 H     17  16  15     0.972111104761   114.89277176   284.69388322
 O      8   7   4     2.719522016826   117.64839679   232.33906398
 H     20   8   7     0.942920993509    60.98964271   208.56390132
 H     20   8   7     1.004290794541    67.11074401    91.32288794
 O      6   4   1     3.259846622159   139.36283948   296.02215026
 H     23   6   4     0.953886785735    70.88229582     3.81418307
 H     23   6   4     0.965038859321    36.46128426   156.00115223
 O     14  13  10     2.692025259911   102.00446831    94.03403709
 H     26  14  13     0.985596266227    79.28945004   357.77597691
 H     26  14  13     0.957183368013   129.87789131   264.22269213
 O      5   4   1     2.602249027284   134.89179980   315.71727881
 H     29   5   4     0.935414346693    84.44811452   142.24170545
 H     29   5   4     0.989393753770    62.69152471    21.23959423
 O     22  20   8     2.451489343236   116.97314467    82.31022925
 H     32  22  20     0.977803661274   117.60659580   116.90152853
 H     32  22  20     0.970875893202    73.11001164   217.73450101
 O     30  29   5     1.906672494164   164.42053840    43.30917642
 H     35  30  29     0.976012295005   144.58934517   139.94168395
 H     35  30  29     1.007720199262   105.71457030   333.40945095
 O     29   5   4     2.592469864820    84.24568020   248.75319554
 H     38  29   5     0.990101004948     3.39585593   350.07170206
 H     38  29   5     0.993176721435   107.08860710     2.12378119
 O     21  20   8     3.124259912363    83.37252673   164.09188354
 H     41  21  20     0.981070843517    77.52514711   223.53393001
 H     41  21  20     0.975141015443    57.16788750   332.38804297
 O     19  17  16     2.168755403451   128.81217899   111.74919477
 H     44  19  17     1.003095209838   137.55759662   319.81295641
 H     44  19  17     0.990000000000   122.61655448   126.94772760
 O     28  26  14     2.053411795038   152.29161353   316.86345456
 H     47  28  26     1.030873416089   122.58155639   256.05349988
 H     47  28  26     0.962548700067   130.05014338    82.70196997
 O     14  13  10     2.488091638184   147.13465518   184.24089377
 H     50  14  13     0.971236325515    85.49282608   277.21336904
 H     50  14  13     1.019117265088    70.59632861    30.27282023
 O      9   7   4     3.176806572645   129.19124977   320.57633110
 H     53   9   7     1.010643359450    90.55144108   130.58460478
 H     53   9   7     0.986154146166    62.41905765   235.62702713
 O     51  50  14     2.531738533103   155.31976486   150.62987759
 H     56  51  50     0.996644369873    85.22140881   306.70324646
 H     56  51  50     0.980510071340    71.90781042   199.89475642
 O     42  41  21     1.734733408913   159.46935630    96.01790034
 H     59  42  41     0.982751240142   122.01139805   341.51230753
 H     59  42  41     0.957340064972   122.33205179   115.35543413
 O     24  23   6     1.806073088222   162.77265818   145.79365450
 H     62  24  23     0.989242134161   107.86169597    71.98941246
 H     62  24  23     0.961509230325   103.16462005   315.36524724
 O     50  14  13     2.876908062487    67.38430694   139.85965839
 H     65  50  14     0.998699153900   122.15189467     1.55710038
 H     65  50  14     0.938829057923    32.43823597   294.73820786
 O     43  41  21     2.405556068771   164.07231180   149.99538539
 H     68  43  41     0.994635611669    60.54670952   201.92152035
 H     68  43  41     0.982751240142   123.53447919   297.54935453
 O     21  20   8     1.794881611695   161.43897537    56.51433435
 H     71  21  20     0.980917937444   117.22264934   242.54662715
 H     71  21  20     0.951945376584   102.06020663   128.51802976
 O     22  20   8     2.280438554314   127.09118405   204.15023691
 H     74  22  20     0.957340064972   126.72918882   218.99221007
 H     74  22  20     0.977650244208    87.85103744   333.49689285
 O     33  32  22     2.196815877583   163.44401093   154.77866340
 H     77  33  32     0.967212489580    89.96224842   211.04215335
 H     77  33  32     0.960520692125   146.72838260   321.80607515
 O     52  50  14     1.827594046828   152.50089042    81.13181409
 H     80  52  50     0.983869910100   130.87896115   163.66755948
 H     80  52  50     0.988584847143   124.03781711   320.70202978
 O     77  33  32     2.663587805949    79.12268813   111.71076458
 H     83  77  33     0.970515327030     2.73880172   268.20777864
 H     83  77  33     1.012472221841    99.43103604    30.68572208
 O     23   6   4     2.940765206541   145.10063054   204.86590432
 H     86  23   6     0.946308617735   117.23369150   358.56513332
 H     86  23   6     0.995740930162    19.28673261    49.79015854
 O     16  15   1     2.848245073725   105.73751813   129.92402904
 H     89  16  15     0.961977130705    97.89386247   303.80001649
 H     89  16  15     0.994484791236   102.15685048    53.04070344
 O     25  23   6     1.914105535230   150.96895487   238.21664920
 H     92  25  23     0.994434512675   157.06654664   129.17434094
 H     92  25  23     0.980357077804    88.35097901   356.15544620
 O     18  17  16     2.144807683686   155.49202910    96.72437654
 H     95  18  17     0.947100839404   147.68301182   216.58129141
 H     95  18  17     1.002147693706    74.46143279   311.68905824
 O     72  71  21     2.577304793772   135.32934174   292.95125112
 H     98  72  71     0.924229408751    97.85153753   160.95445470
 H     98  72  71     0.951787791475    64.54564136    56.62398272
 O     85  83  77     1.820988742414   167.16031236   306.36842283
 H    101  85  83     0.991614844584   133.39618787   246.75846420
 H    101  85  83     0.971236325515   105.83509582    11.35376556
 O     66  65  50     2.187189978031   155.43877091   132.90464465
 H    104  66  65     0.976268405716   115.68852059   321.44386536
 H    104  66  65     0.967625960793   134.29571051   144.06597484
 Q     96  95  18     2.755884612969   143.41714580   128.27661780
 Q    107  96  95     1.564544662194   114.93835980   327.71745808
 Q    108 107  96     0.851645466142    24.17301903   155.48693269
 Q     54  53   9     5.348850343765    91.89650463   155.40637832
 Q    110  54  53     1.529215485143   105.42668001   275.51513728
 Q    110  54  53     0.837197706638    83.68449103   289.44583221
 Q     36  35  30     2.230448385415   171.11117757   146.27014911
 Q    113  36  35     1.528397853963   111.37347491    98.70140398
 Q    113  36  35     0.823771813065    90.10290529    85.69454187
 Q    105 104  66     6.320031645490   104.02996190   112.61355444
 Q    116 105 104     1.583256138469     9.84085639   308.37075065
 Q    116 105 104     0.858603517347    16.68269701    67.44581751
 Q    112 110  54     2.936835031118   147.23396457    44.41287663
 Q    119 112 110     1.551805400171   118.61591590   122.72525108
 Q    119 112 110     0.842970936628   122.87743232    95.14277561
 Q     68  43  41     3.118108400938    87.52278179    35.07749532
 Q    122  68  43     1.471156008043    27.24783632    99.01013262
 Q    123 122  68     0.818901703503    29.06688061   189.40677843
 Q     82  80  52     4.785781022989    90.97856197   100.28098916
 Q    125  82  80     1.544344521148    50.02707054   247.72894545
 Q    126 125  82     0.843030248568    24.61701408   290.11063116
 Q    108 107  96     2.810088966563    88.81269019   278.00778919
 Q    128 108 107     1.480878117875    92.99874798   292.34066767
 Q    128 108 107     0.810246875958   100.95523191   266.41099175
 Q     48  47  28     2.590096523298   137.61523653   353.07192351
 Q    131  48  47     1.581138830084    61.23075885   163.07840261
 Q    131  48  47     0.857146428564    47.53752747   186.58800881
 Q     68  43  41     1.729682051708   135.90764308   126.48318248
 Q    134  68  43     1.597310239121   135.63934968   215.20862080
 Q    135 134  68     0.856796358536    22.17986224   187.00619841
 Q    105 104  66     2.527310823781   157.48670763   161.00226731
 Q    137 105 104     1.499266487320   109.41289181    15.63748963
 Q    137 105 104     0.814555093287    83.07806967     8.73317136
 Q     57  56  51     5.089155136169    91.40427232   103.25477364
 Q    140  57  56     1.481890684227    23.47854101    39.75883884
 Q    140  57  56     0.822374610503    42.91071136     6.02838206
 Q     48  47  28     3.498042309635    83.86951646   107.27809073
 Q    143  48  47     1.415273825095    95.96174130   144.85676589
 Q    143  48  47     0.798373346248   109.46872731   119.22529099
 Q     46  44  19     4.195068533409   125.32686779   260.55573596
 Q    146  46  44     1.586600138661    72.39586955   137.80030743
 Q    146  46  44     0.844334057112    61.17213053   115.02774927
 Q     45  44  19     4.786157122369   150.81532139   168.37556400
 Q    149  45  44     1.698999705709    58.44784861    81.34944642
 Q    150 149  45     0.883968325224    19.74056206    62.26761836
 Q    117 116 118     4.985258268134   107.04803661   140.09138397
 Q    152 117 116     1.550032257729    30.93080485   199.59275269
 Q    152 117 116     0.830060238778    34.68261101   153.39026148
 Q     83  77  33     3.426032691029   102.48952970   156.94666370
 Q    155  83  77     1.546900126059    11.60455473    16.30794127
 Q    156 155  83     0.848645980371    25.42766151   242.24655118
 Q     57  56  51     3.761382724478   133.83221135    64.68270662
 Q    158  57  56     1.532710018236    72.84149687     6.01633181
 Q    159 158  57     0.843504593941    24.90736567   179.32328032
 Q    132 131  48     2.328089345365   135.86766263   260.12896710
 Q    161 132 131     1.508840614512    67.11915409   208.44131441
 Q    162 161 132     0.831504660239    25.06055350   295.56656093
 Q    112 110  54     2.083770620774   115.69160218   351.57647606
 Q    164 112 110     1.645995139726   151.61806487   131.87256385
 Q    165 164 112     0.861684396981    20.87832338    83.50619945
 Q    107  96  95     3.929122039337    77.81336388   135.86988608
 Q    167 107  96     1.657769585920   104.46665830   335.41481026
 Q    168 167 107     0.870689382042    22.21090265     9.06158684
 Q    102 101  85     4.241155502926   116.97555116    17.90100882
 Q    170 102 101     1.563169856414    97.28785924   347.60067203
 Q    170 102 101     0.859651092013    73.27032928   341.41268837
 Q     79  77  33     4.176350081111   149.93620207   101.13619285
 Q    173  79  77     1.500966355386    62.99966274   218.60732408
 Q    173  79  77     0.823346828499    37.10165212   218.86153702
 Q     95  18  17     2.181146487515    94.70835902    58.25838570
 Q    176  95  18     1.428880680813   121.52764526    21.17803484
 Q    176  95  18     0.814370922860   149.89126458    11.59419782
 Q     87  86  23     3.228172857825   118.50966010    77.45356946
 Q    179  87  86     1.558653264841    74.00826266   230.62904259
 Q    180 179  87     0.839583229942    22.77374687   292.14530735
 Q     18  17  16     3.002449000400    90.24392086   217.99334354
 Q    182  18  17     1.443987534572    77.41705903   161.59030136
 Q    182  18  17     0.805481222624   101.78652939   173.48902441
 Q     57  56  51     2.288514802224   140.29316804   230.17180321
 Q    185  57  56     1.476312974948    71.63110403   197.36957543
 Q    185  57  56     0.817496177361    59.84874371   223.49011439
 Q    113  36  35     4.836899833571    86.95651880   198.43744276
 Q    188 113  36     1.516970665504    81.70319018   349.97306010
 Q    188 113  36     0.823225364041   102.85940250     6.20761238
 Q    148 146  46     1.856178870691   139.27339446   320.32640127
 Q    191 148 146     1.508542342793   129.87229923   335.09920155
 Q    191 148 146     0.818901703503   153.58245780   321.58818937
 Q    161 132 131     2.466049472334   142.96828849   359.48886549
 Q    194 161 132     1.496495907111    77.40386583    22.81976859
 Q    194 161 132     0.813510909577    55.63852128     6.85525296
 Q     63  62  24     6.056806089021   131.54999369   293.64846636
 Q    197  63  62     1.636856743884    56.82768864   349.85172819
 Q    198 197  63     0.891403387923    23.59652123    59.78615302
 Q    139 137 105     1.998749609131    89.67623201   291.84298843
 Q    200 139 137     1.573213272255   138.42413653     5.41891977
 Q    201 200 139     0.836062198643    23.16043952   175.07756561
 Q    198 197  63     2.558632447226   157.01471055   221.63343933
 Q    203 198 197     1.680952111156    78.81887633   344.81005776
 Q    204 203 198     0.902551937564    21.90643908   290.87391240
 Q    113  36  35     2.470080970333   109.24456147   212.28379455
 Q    206 113  36     1.610620998249    75.98298110    39.84246531
 Q    207 206 113     0.847466813510    23.64057893    35.96496838
 Q     86  23   6     2.897067482818    99.61635489   118.18859680
 Q    209  86  23     1.576610287928   127.98149917   283.44618280
 Q    210 209  86     0.856737999624    23.59677618   270.07760278
 Q     38  29   5     1.817635827112   130.42158012   151.99438829
 Q    212  38  29     1.529509725370   148.13827523   286.88657161
 Q    213 212  38     0.835942581760    24.09271520   147.34954668
 Q     94  92  25     3.748106188464    93.69651814   257.36558726
 Q    215  94  92     1.458492372280    99.02162538   201.98464125
 Q    215  94  92     0.802184517427    93.35771972   176.68172166
 Q    114 113  36     3.939784258053   125.91321537   162.12972568
 Q    218 114 113     1.606735821472    99.47813073   248.17900233
 Q    219 218 114     0.868216562846    23.59190497    49.69728762
 Q    214 213 212     3.453476509258   109.22505737   209.02546639
 Q    221 214 213     1.547740288291    18.82062853   220.99868083
 Q    221 214 213     0.842674314311    42.25732547   219.18850659
 Q    110  54  53     2.759275267167    91.50099306   128.40435280
 Q    224 110  54     1.514793715329    92.71245556   173.92774400
 Q    224 110  54     0.825408989532    67.73868732   177.39890616
 Q    146  46  44     3.312687730529   118.70073833   330.86516884
 Q    227 146  46     1.608632960001    78.04660615    17.71502501
 Q    227 146  46     0.864754300365    79.06525633    40.59742789
 Q     81  80  52     2.517578201367   156.04415970   208.00503010
 Q    230  81  80     1.526237203059    60.71220204   271.45378148
 Q    230  81  80     0.836301381082    46.05941466   247.16027742
 Q    158  57  56     2.453752228731   118.41006249   206.15323688
 Q    233 158  57     1.559294712362   151.15784596   185.69991541
 Q    234 233 158     0.840476055578    23.89734544   296.52338326
 Q    151 150 149     2.141167905607    83.25505783   297.42693507
 Q    236 151 150     1.669880235226   135.62307395   301.73022273
 Q    237 236 151     0.890898422942    21.78988491   275.08305708
 Q    228 227 146     3.646943926084   121.95715428   167.47185227
 Q    239 228 227     1.559679454247   146.78402536   155.53768328
 Q    240 239 228     0.837197706638    23.07383490    14.40342746
 Q    129 128 108     2.857096428194   127.70037672    76.78934293
 Q    242 129 128     1.475974254518    62.55351056    66.87255970
 Q    242 129 128     0.833606621855    45.36667937    39.11067019
 Q    135 134  68     3.192882710029   119.79250109    35.73297242
 Q    245 135 134     1.628189178198   131.19158858    52.50052842
 Q    245 135 134     0.869770084563   146.18868060    28.92042136
 Q     94  92  25     2.750290893706   171.36435563    95.24832943
 Q    248  94  92     1.507945622362    54.40904296   234.69339548
 Q    248  94  92     0.827586853448    40.22649875   265.38779204
 Q    232 230  81     2.030000000000   110.61014311   289.41649229
 Q    251 232 230     1.482228052629   124.81082668   181.20457473
 Q    251 232 230     0.817679643870   149.79994360   169.48703049
 Q    170 102 101     4.433610267040   124.31757513   137.90513547
 Q    254 170 102     1.590408752491    45.74769461   279.21827234
 Q    255 254 170     0.857904423581    22.64860809   329.41395284
 Q     91  89  16     2.471234509309    94.41765224   191.36278946
 Q    257  91  89     1.487413863052   164.56644858    30.01966595
 Q    258 257  91     0.809258920247    27.65397794    43.90834457
 Q     74  22  20     2.192122259364   103.83506932    79.22472664
 Q    260  74  22     1.567194946393   156.40214496   242.28596576
 Q    260  74  22     0.842258867570   178.75708410   304.28708320
 Q    174 173  79     2.073210071363    99.78951642   195.76615704
 Q    263 174 173     1.502997005985    75.54920831   210.63943374
 Q    264 263 174     0.826438140456    25.47126110   294.40395643
 Q    203 198 197     2.666739582336   136.77910855    84.18519692
 Q    266 203 198     1.494422965562    69.13978338    98.36347735
 Q    267 266 203     0.825953993876    26.69073134   297.72809223
 Q     87  86  23     3.425682413768   154.41562559   238.53325376
 Q    269  87  86     1.576356558650   154.97867095   294.19963445
 Q    269  87  86     0.842021377401   175.42321455   242.19732842
 Q    211 210 209     2.098118204487    89.87887646   153.91685268
 Q    272 211 210     1.601592957027   161.03377207   221.47321093
 Q    272 211 210     0.866890996608   174.12916841    52.88684155
 Q    157 156 155     2.229102958591   114.91063370   180.27592789
 Q    275 157 156     1.556438241627   141.48067687   117.34515466
 Q    275 157 156     0.854926897460   167.00312857   120.55474468
 Q    243 242 129     2.642328518561    94.88486055   153.26139834
 Q    278 243 242     1.588647223269    66.50654981   135.85484295
 Q    278 243 242     0.855862138431    52.63384896   160.35069144
 Q     73  71  21     2.500439961287   169.01896786   226.02851810
 Q    281  73  71     1.461574493483    53.08790882    30.50348048
 Q    282 281  73     0.813080561814    27.76031894   316.50967921
 Q    220 219 218     2.098570942332   100.81244107   275.64253184
 Q    284 220 219     1.564736399525   164.53377327     0.66260828
 Q    285 284 220     0.839106667832    22.29799274   263.92708107
 Q     54  53   9     3.172254718650   120.04109312   241.48532352
 Q    287  54  53     1.535773420788    67.13777349    12.56501338
 Q    287  54  53     0.836241591886    91.78432132    16.76526990
 Q    221 214 213     2.971346496119   116.15581673    60.19644033
 Q    290 221 214     1.367150320923    51.07571212   315.60554676
 Q    291 290 221     0.776337555449    29.59518579   310.22290791
 Q    215  94  92     2.372741030960    68.12768019     8.33766616
 Q    293 215  94     1.526400995807   103.93346143   355.18547787
 Q    294 293 215     0.851997652579    27.86499456   144.69946843
 Q    216 215  94     2.129413064673   159.57105160   105.93100706
 Q    296 216 215     1.599749980466    69.05747152   325.13636138
 Q    296 216 215     0.862728230673    80.47500978   304.74804182
 Q    229 227 146     2.163007165961   114.61547697   171.39557318
 Q    299 229 227     1.431851947654   139.89590233   273.13676280
 Q    299 229 227     0.811788149704   168.47493616   281.35481915
 Q    137 105 104     4.052554749784   145.94544564   231.20264757
 Q    302 137 105     1.512117720285    18.82347849   283.54611807
 Q    303 302 137     0.813941029805    25.85231051   332.66561592
 Q    247 245 135     2.191939780195    93.71416089   273.07080658
 Q    305 247 245     1.601374409687   142.18040395    18.40257692
 Q    305 247 245     0.841724420461   162.14041164   355.75348253
 Q     41  21  20     2.014596733840   142.38256087    43.42096185
 Q    308  41  21     1.511820095117   128.21696721    19.01316422
 Q    308  41  21     0.837018518314   153.56195163     7.81965948
 Q    206 113  36     2.316764985923    80.51422135   266.47820562
 Q    311 206 113     1.512117720285    82.09667571   250.61317632
 Q    311 206 113     0.826377637645    61.47722636   233.64668802
 Q    194 161 132     3.724862413566   139.64854241    99.05299449
 Q    314 194 161     1.523187447427    48.36344724   143.41882917
 Q    315 314 194     0.827707677867    24.09546874   133.37565475
 Q    159 158  57     2.944978777513   151.15072061   318.09789883
 Q    317 159 158     1.592890454488    54.21585828   336.68283875
 Q    318 317 159     0.842377587546    23.62019874   351.11546257
 Q    156 155 157     3.313080137878   101.00117442   206.63043013
 Q    320 156 155     1.597028490666    45.63147213   194.61611266
 Q    321 320 156     0.864060183089    22.90749015   212.37124877
 Q    150 149  45     2.002823007657   162.33257169   121.40764382
 Q    323 150 149     1.564768353463    83.72763140   185.39700736
 Q    323 150 149     0.855862138431    67.97217677   165.54835720
 Q    210 209  86     2.265171075217   115.02490519    82.47072001
 Q    326 210 209     1.562977926907    79.54425357   131.33253038
 Q    327 326 210     0.835404093837    23.66692979    70.27408321
 Q    234 233 158     3.496083523030    78.63981870    92.38521835
 Q    329 234 233     1.573721703479    79.09445480    71.49091331
 Q    329 234 233     0.857321409974    71.72253498    46.50491145
 Q    228 227 146     2.181077715259   117.95070124   313.31042917
 Q    332 228 227     1.515090756358    70.21234355   155.37922487
 Q    333 332 228     0.831865373723    25.24269180    57.57558903
 Q     87  86  23     3.376995706245    85.52212382   187.06871475
 Q    335  87  86     1.649878783426    32.10876396   341.44910359
 Q    336 335  87     0.879602182808    21.60279029   192.87591214
 Q    290 221 214     2.117427684716   137.73016474   130.24723943
 Q    338 290 221     1.569076161313    73.45348434   227.79250690
 Q    338 290 221     0.858603517347    70.00010647   253.17722307
 Q    136 135 134     1.906043021550   105.02996837   139.42208062
 Q    341 136 135     1.638841053916   155.25139135    73.08431315
 Q    342 341 136     0.876698351772    21.98394678   173.71947235
 Q    327 326 210     3.587338846555    96.32084214   274.91540588
 Q    344 327 326     1.547804897266    81.49386347   265.07649083
 Q    344 327 326     0.826256618733    57.29324763   266.62809647
 Q    118 116 105     3.510256400892   101.93725350   182.50120744
 Q    347 118 116     1.515717651807   123.09528325    78.50445043
 Q    348 347 118     0.835284382710    26.39191809   263.22354561
 Q    282 281  73     2.345314477847    81.14270447   197.35644134
 Q    350 282 281     1.530000000000    88.47654487   267.03770886
 Q    351 350 282     0.826619622317    24.37445155   286.38723362
 Q    345 344 327     2.721286460482   136.14168247   183.24135270
 Q    353 345 344     1.545315501767    70.03593796   234.06926102
 Q    354 353 345     0.838689453850    24.53686318    38.23034456
 Q    314 194 161     2.783738493465   121.68286834   327.28338567
 Q    356 314 194     1.573944090494    79.99775047   117.40499119
 Q    356 314 194     0.838212383588    57.99694741   105.04768341
 Q    118 116 105     2.150930031405   101.23443597    78.94970276
 Q    359 118 116     1.616539513900   156.93876952   236.64554310
 Q    360 359 118     0.870976463517    23.02511351   164.71539470
 Q    127 126 125     3.091488314712   101.56066238   263.40015496
 Q    362 127 126     1.484149588148    26.45702725   346.94770589
 Q    363 362 127     0.822253002427    25.58349247   151.10345081
 Q    201 200 139     4.416797482339   140.01142906   273.95649559
 Q    365 201 200     1.417391971192    10.45991920    69.56464520
 Q    365 201 200     0.797057087040    36.68918265    34.60200190
 Q    177 176  95     3.246798423062   102.09013826   126.00814537
 Q    368 177 176     1.575722056709    37.31263180    47.82838988
 Q    368 177 176     0.855862138431    61.25887263    46.40135015
 Q    125  82  80     2.615492305475    34.97180499    37.48582204
 Q    371 125  82     1.496863387220    88.21133599   210.84119564
 Q    371 125  82     0.821340367935    93.32512419   184.00303708
 Q    255 254 170     2.258738586025   139.10814343   180.82358782
 Q    374 255 254     1.492213121508    84.78598362   212.77684086
 Q    374 255 254     0.823771813065    59.54177261   218.91428409
 Q    184 182  18     2.083314666583   111.25012071   188.97790071
 Q    377 184 182     1.578258533954   143.24039394   294.29503533
 Q    378 377 184     0.838450952650    23.65572297   156.45842954
 Q    271 269 270     1.966672316376   101.76319289   159.79645692
 Q    380 271 269     1.508674915282   130.88821585   185.61727067
 Q    381 380 271     0.827405583738    25.00340644   186.66946321
 Q    217 215  94     2.047535103484   101.22737904   320.14266475
 Q    383 217 215     1.581170452545   142.91820664   255.96810994
 Q    384 383 217     0.850235261560    24.75789833   241.07957141
 Q     61  59  42     3.442411945134    97.09586626   292.33983594
 Q    386  61  59     1.581929201956    86.73344616    99.00948192
 Q    386  61  59     0.857263086806   104.87564274   115.17084651
 Q    267 266 203     2.505613697281   100.24222349   130.38649459
 Q    389 267 266     1.462702977368    70.42521358   263.98101486
 Q    389 267 266     0.823528991597    56.36976856   236.88558273
 Q    368 177 176     2.378634061809    78.08031416   297.71043359
 Q    392 368 177     1.503662196107    99.05980086   137.44922994
 Q    393 392 368     0.826438140456    26.70801736   212.49191008
 Q    287  54  53     2.631406468032    92.85653732   209.82034811
 Q    395 287  54     1.573181489848    66.90677244   345.42856736
 Q    395 287  54     0.850235261560    45.45885668   332.09259908
 Q    366 365 367     2.261769218996   102.89453171   315.40338843
 Q    398 366 365     1.531698403734   151.42630931    57.63938050
 Q    398 366 365     0.827888881433   172.91606197     0.12570655
 Q     37  35  30     2.096043892670   142.05040522   208.89279932
 Q    401  37  35     1.518156777148    86.72842032   201.28037900
 Q    402 401  37     0.825893455598    25.27550449    17.17197814
 Q    131  48  47     2.388158286211   135.41609438    57.99379775
 Q    404 131  48     1.618208886393    81.15828618   133.81017583
 Q    405 404 131     0.840357066966    22.29644308    59.80425071
 Q    140  57  56     3.011610864637   111.40118822   211.81134628
 Q    407 140  57     1.542303472083    70.55589476     4.93477724
 Q    408 407 140     0.849058301885    25.46343417   292.84774601
 Q     64  62  24     1.958366666383   150.42167945   355.76586701
 Q    410  64  62     1.580189862010    82.61810449   209.88358520
 Q    410  64  62     0.861220064792    65.02928904   192.45476162
 Q    141 140  57     2.072148643317   120.35075912   239.02414644
 Q    413 141 140     1.598030037265    98.72488500   156.18300778
 Q    413 141 140     0.857088093489   118.89571646   165.04521371
 Q    328 327 326     1.968628964533    94.55123737   146.11461772
 Q    416 328 327     1.628158468946   153.92870763   220.99647183
 Q    416 328 327     0.873441469132   171.04002781   272.57710790
 Q    245 135 134     2.123511243201    56.88827848   146.68252076
 Q    419 245 135     1.466594695204    70.04627021    69.67883259
 Q    420 419 245     0.808579000469    26.88343661   299.59592872
 Q    190 188 113     2.099285592767   107.69563530    58.10410284
 Q    422 190 188     1.481721971221   172.14883460   272.74160469
 Q    423 422 190     0.816516993087    25.92503683    31.75513509
 Q    382 381 380     2.131689470819   127.79473130   216.56103349
 Q    425 382 381     1.541103500742   157.61024516     3.64861357
 Q    426 425 382     0.845813218152    25.10994473   169.37536354
 Q    378 377 184     2.278266885156    87.39858724   327.02699250
 Q    428 378 377     1.602373239916   107.34921014    31.06523287
 Q    428 378 377     0.860058137570   121.44495230    10.77489852
 Q    162 161 132     3.850220772891   152.31106247   305.49817868
 Q    431 162 161     1.528594125332    95.43161106   284.23862801
 Q    432 431 162     0.830903123114    25.64483407   124.57506672
 Q    276 275 157     2.811298632305   115.07639837   345.33515205
 Q    434 276 275     1.525712948100    48.95203736   330.23442319
 Q    434 276 275     0.838391316749    30.40083731   357.40767847
 Q    419 245 135     2.519841264842   106.49172608   278.32278456
 Q    437 419 245     1.444472221955    66.02165050   256.44038129
 Q    438 437 419     0.813449445264    28.52192423   296.29115671
 Q    170 102 101     2.171197826086    71.12273506   175.23784291
 Q    440 170 102     1.607171428317    77.04488490   229.09358372
 Q    440 170 102     0.856387762640    71.34370738   250.34932848
 Q    394 393 392     2.130962223973   121.51233911   234.74282749
 Q    443 394 393     1.576863976378   132.98656047   330.81351451
 Q    444 443 394     0.859476584905    23.47571307   217.78330645
 Q    107  96  95     2.024302348959    62.83154487   201.35682119
 Q    446 107  96     1.564001278772    84.58087660   301.48276383
 Q    446 107  96     0.861858457057    72.74879117   324.04750850
 Q    408 407 140     2.943246506836    94.52208619   140.09516692
 Q    449 408 407     1.594396437527    65.02049494   175.48076548
 Q    450 449 408     0.860581198958    23.33241575   155.52504838
 Q    439 438 437     2.090263141329    81.32019088   185.15082106
 Q    452 439 438     1.540811474516   132.36323245    26.63465434
 Q    452 439 438     0.845399313934   141.73224576   351.14798428
 Q    362 127 126     2.353805429512   121.51572149   260.12161641
 Q    455 362 127     1.494356048604   100.93767911    25.18900246
 Q    455 362 127     0.821035931004   127.04296557    24.55862194
 Q    310 308  41     1.955735155894    97.49048176   254.56160701
 Q    458 310 308     1.547934107125   123.56116604   149.20579113
 Q    458 310 308     0.845576726264   149.33677058   148.31624881
 Q    254 170 102     2.276510487566   135.02134198     4.06401055
 Q    461 254 170     1.526138918972    72.02616192   119.30450200
 Q    462 461 254     0.824499848393    25.10841465    53.19471505
 Q    229 227 146     2.046020527756   111.95483554    54.48036699
 Q    464 229 227     1.563265812330   128.49549449   139.51927637
 Q    465 464 229     0.853580693315    24.94437748   151.05966698
 Q    166 165 164     1.917002869064   132.51060165   177.08105478
 Q    467 166 165     1.491978552125   140.71007761   209.28017815
 Q    468 467 166     0.810308583195    25.67472201   168.91486480
 Q    189 188 113     2.262675407565   166.61673463   119.21760290
 Q    470 189 190     1.669071598225    93.23322204   111.78724597
 Q    470 189 190     0.906752446923    69.81617595   111.16787247
 Q    344 327 326     2.453589207671   141.98776760    17.96515556
 Q    473 344 327     1.621542475546   136.99233143   332.91281170
 Q    474 473 344     0.852408352845    21.00117171   274.86815105
 Q    389 267 266     2.154738963309   100.08280681    48.64276227
 Q    476 389 267     1.545865453395    87.40002125   195.60551070
 Q    476 389 267     0.836958780347    63.45332507   192.53711348
 Q    118 116 105     2.006738647657   117.99637881   156.50531299
 Q    479 118 116     1.555827753963   144.80826191   251.12175469
 Q    480 479 118     0.844156383616    23.57993347   175.80702457
 Q    133 131  48     1.992711720245   129.01692186    79.81395819
 Q    482 133 131     1.473838525755   129.11624027   174.35468019
 Q    482 133 131     0.807031597894   150.71124854   147.14872065
 Q    340 338 290     2.423571744348    81.00341442   142.41605008
 Q    485 340 338     1.542886904475   162.07537905    80.81194189
 Q    485 340 338     0.843978672716   139.46262147    58.23615560
 Q    151 150 149     2.073402999901    95.08030689   225.36298460
 Q    488 151 150     1.561345573536   134.93206497   294.01036591
 Q    489 488 151     0.833966426183    24.18717268   195.61969121
 Q    401  37  35     2.404017470818    97.57556452     5.27674214
 Q    491 401  37     1.607046981267    79.15203248   155.15156235
 Q    492 491 401     0.873727646352    23.16658000    54.99631380
 Q     56  51  50     2.103782308130   163.91445139   192.96297963
 Q    494  56  51     1.537205256301   127.33267401    73.56017768
 Q    495 494  56     0.832406150866    24.59349494   181.95393891
 Q    153 152 117     2.256767599909   133.94404773    76.84928838
 Q    497 153 152     1.486606874732    64.17663232   183.69019172
 Q    497 153 152     0.826196102629    50.71029538   155.11048261
 Q    186 185  57     2.007062530167   128.80595603   201.01594498
 Q    500 186 185     1.521906698849    79.40173253    91.42402318
 Q    500 186 185     0.815168694198    67.49265662   114.50873441
 Q    385 384 383     3.264061886668    91.77166511   121.28328393
 Q    503 385 384     1.368722031678    14.25154375   200.35411218
 Q    504 503 385     0.767593642496    28.76232288   176.51175277
 Q    311 206 113     2.692378130947   117.43678100    85.66451579
 Q    506 311 206     1.582340039309    61.23981557   267.98231499
 Q    506 311 206     0.842080756222    48.68168643   245.65358142
 Q    234 233 158     2.306707610427   124.69989069   104.00192182
 Q    509 234 233     1.616756011277    53.52335567   100.78249414
 Q    509 234 233     0.865678924313    46.14506133   129.93547865
 Q    224 110  54     2.347977853388    76.84378597    39.40414869
 Q    512 224 110     1.495794103478   127.82920786    85.17769864
 Q    513 512 224     0.811233628494    24.82611708   261.64839246
 Q    364 363 362     2.720018382291    94.68820122   211.94442984
 Q    515 364 363     1.558524943657   140.02885214   198.02206795
 Q    515 364 363     0.840000000000   135.62731008   162.39233243
 Q    330 329 234     2.226701596532   131.61889487   109.29079451
 Q    518 330 329     1.688460837568    73.56057916   181.84712092
 Q    519 518 330     0.882326470191    18.89442793     1.95909418
 Q    491 401  37     2.145390407362   147.86701041    10.52713376
 Q    521 491 401     1.488119618848    95.82287208    21.50161923
 Q    522 521 491     0.814923309275    27.59001075   359.36539503
 Q     99  98  72     1.777892010219   107.85814917   184.59129720
 Q    524  99  98     1.545768417325   133.17201471   178.95516083
 Q    524  99  98     0.838689453850   111.31057296   194.34641497
 Q    387 386  61     2.446017170831   154.70760587   294.93896398
 Q    527 387 386     1.391761473817    68.97984594   142.77199755
 Q    527 387 386     0.791833315793    52.75209334   113.04919138
 Q    355 354 353     1.973094017020   100.62800104   110.88049417
 Q    530 355 354     1.595336955004   132.77987853   104.59401265
 Q    531 530 355     0.861800440937    24.01014331   163.55852471
 Q     98  72  71     2.107628999611    96.63887611   310.93804177
 Q    533  98  72     1.536814888007   150.83171645    57.13465958
 Q    533  98  72     0.830662386292   175.87825071    24.33241814
 Q    466 465 464     1.883454273403    94.09124521   258.67289695
 Q    536 466 465     1.635665002377   136.32301954   357.27723966
 Q    536 466 465     0.879204185613   157.34769823     7.97244627
 Q    257  91  89     1.969771560359    75.74291974   244.82717992
 Q    539 257  91     1.569490363143    90.34101109   274.88513294
 Q    540 539 257     0.853287759200    23.40879915    50.89007440
 Q    141 140  57     2.439200688750   122.70059883   107.90437612
 Q    542 141 140     1.541103500742    81.95166887   254.46171401
 Q    542 141 140     0.830301150186    57.80397644   255.83743224
 Q     62  24  23     1.942704300711   154.81396880   190.58052505
 Q    545  62  24     1.550806241927   128.05217158   304.07494250
 Q    545  62  24     0.850940655980   152.98884722   307.23882676
 Q    354 353 345     2.358940440113   107.14823309   154.20588855
 Q    548 354 353     1.625361498252   123.36930273   344.00041604
 Q    548 354 353     0.875157128749   127.93668945    10.92099227
 Q    471 470 189     2.915081473990    99.33603768   295.68009911
 Q    551 471 470     1.488825040090    66.32266188     5.07920521
 Q    552 551 471     0.814370922860    26.25198477   197.53264130
 Q    270 269  87     2.638825496315    93.99629837   102.63384304
 Q    554 270 269     1.407160260951    55.59745550    15.65099639
 Q    555 554 270     0.810185164021    29.93170483   179.99195065
 Q    383 217 215     2.383296037004    70.73571653   264.66772513
 Q    557 383 217     1.599593698412   138.24326316   169.88945277
 Q    557 383 217     0.856095789033   127.89486350   141.15388714
 Q    112 110  54     2.355122077515    89.31419041    71.05264114
 Q    560 112 110     1.643563202314   121.74017188    63.74958892
 Q    560 112 110     0.871148666991   135.45824152    42.56012760
 Q    144 143  48     2.253397434986   119.69991509   294.94086655
 Q    563 144 143     1.642711173639    81.93551068   101.40230638
 Q    564 563 144     0.874070935336    21.18603534   164.44354929
 Q    125  82  80     2.203361068913   121.14098576    29.91864958
 Q    566 125  82     1.502863932630    69.09046198   243.19464827
 Q    567 566 125     0.824014562978    25.50485277   307.07173408
 Q    224 110  54     2.290283825206   151.10903125   354.92204429
 Q    569 224 110     1.533818763740    63.30737302   342.31002444
 Q    569 224 110     0.839702328209    44.18852092     2.00267620
 Q    266 203 198     1.732656919301   118.52210691     5.34000338
 Q    572 266 203     1.557979460712   141.30244095   160.28822494
 Q    573 572 266     0.852877482409    25.18004823   117.45321994
 Q    172 170 102     1.898130659359   110.31477621   314.40020305
 Q    575 172 170     1.560961242312   136.23886448   322.14897453
 Q    575 172 170     0.849941174435   157.32484718   295.10156568
 Q    409 408 407     1.748856769435   104.86360046   168.51102105
 Q    578 409 408     1.687542592055   140.15112440   320.38372630
 Q    578 409 408     0.905869747811   163.06036503   330.24234854
 Q    289 287  54     2.089808603676    92.62377230   140.80005075
 Q    581 289 287     1.510959959761   157.31777689    93.00695124
 Q    581 289 287     0.829156197589   174.67514072   346.50182724
 Q     65  50  14     1.961275095442    70.41999031   100.11035226
 Q    584  65  50     1.597310239121   133.62738741   302.16014699
 Q    585 584  65     0.850294066779    21.21944129   162.91080391
 Q    124 123 122     2.133963448609   108.65247334   204.09354389
 Q    587 124 123     1.470068025637   143.56279565   233.55457059
 Q    588 587 124     0.806287789812    25.15336747   153.18814214
 Q    465 464 229     2.035927307150   170.72662810   286.72311002
 Q    590 465 466     1.603309078126    87.62620038   169.00186558
 Q    591 590 465     0.856270985144    22.43051197    38.22024362
 Q    295 294 293     2.235039149545   123.44138775   188.16524852
 Q    593 295 294     1.493117543933   120.14705026   192.74886453
 Q    593 295 294     0.824742384021   144.55973628   175.01621936
 Q    374 255 254     2.414560001325   132.89919386    52.28415447
 Q    596 374 255     1.420035210831    63.33379663   178.68121683
 Q    596 374 255     0.798686421570    41.51987481   154.47917157
 Q    145 143  48     2.126522983652   105.94152313   197.49887866
 Q    599 145 143     1.525581856211   140.87373963   325.20803136
 Q    599 145 143     0.846345083285   164.81094033   301.16815580
 Q    517 515 364     2.461828588671    81.12050492   252.65893518
 Q    602 517 515     1.628373421547   131.49817743   333.58293285
 Q    603 602 517     0.852408352845    21.23443369   145.28901115
 Q    603 602 517     2.045629487468   169.12255607    85.08570977
 Q    605 603 604     1.466594695204    83.33701427   157.25804120
 Q    605 603 604     0.816455755078    66.67111052   178.84663683
 Q    468 467 166     2.268700068321   114.45024597   352.63720504
 Q    608 468 467     1.504393565527    69.09915787   161.88963678
 Q    609 608 468     0.822253002427    24.38974069    44.71177179
 Q    178 176  95     1.983179265725   101.55112732   244.63876738
 Q    611 178 176     1.520328911782   145.70484306     9.44840237
 Q    612 611 178     0.837615663655    26.44502566   138.95009380
 Q    402 401  37     2.228474814756   122.54864468   149.43473411
 Q    614 402 401     1.635175831524    83.93353481   131.75602901
 Q    615 614 402     0.865216735853    20.67121264    41.00710606
 Q    136 135 134     1.828688054317   116.55277850   242.81050022
 Q    617 136 135     1.559134375222   140.72379189    36.83464740
 Q    617 136 135     0.846699474430   159.23790144    68.68114513
 Q    586 585 584     1.810110493865   103.07917173   209.93649020
 Q    620 586 585     1.513604968279   147.08521930    31.11619638
 Q    621 620 586     0.832946576918    26.74243221   159.99728978
 Q    570 569 224     2.092462663944   121.86634238   227.34017069
 Q    623 570 569     1.527448853481    91.29799779   131.90468389
 Q    623 570 569     0.829517932296    66.92846904   145.11872181
 Q    145 143  48     2.039705861148   115.25604940   277.91341113
 Q    626 145 143     1.620370328042   118.57405175    63.77797770
 Q    626 145 143     0.870746805909   139.79234374    53.97353208
 Q     65  50  14     1.676514240918    96.71526653   205.86812306
 Q    629  65  50     1.597498043817   131.98605484   349.53887268
 Q    630 629  65     0.866140866141    23.75805552   170.64354039
 Q    199 198 197     2.190205469813    91.71705564   202.41627001
 Q    632 199 198     1.413859964777   129.01473639   284.92358832
 Q    632 199 198     0.803616824115   157.46537015   286.17118377
 Q    486 485 340     2.562147536736   149.80380148    94.59099531
 Q    635 486 485     1.603433815285    64.78922489    94.99282472
 Q    636 635 486     0.850058821494    23.29515473   345.89476592
 Q    388 386  61     3.061519230709    85.35147080   100.77196328
 Q    638 388 386     1.535122144977    74.98105851   355.15312276
 Q    638 388 386     0.829819257429    98.53395721   352.16941283
 Q    127 126 125     2.063467954682   123.21486782   172.38545105
 Q    641 127 126     1.591320206621   151.97843252   223.79863152
 Q    641 127 126     0.856621269874   162.03175543   278.79269309
 Q    306 305 247     2.109241569854   125.54935645   357.52996121
 Q    644 306 305     1.573372174662    92.89310518   151.39626571
 Q    644 306 305     0.857029754443    84.31078545   129.32234844

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.998915824447     0.00000000     0.00000000
 H      1   2   0     2.033190764133   108.42994784     0.00000000
 C      1   2   3     2.957225175507   107.38522686   234.28558403
 H      4   1   2     2.124744737036   107.21693278   292.52296886
 H      4   1   2     2.059368016939   108.18411927    50.19400416
 C      4   1   2     2.958009993724   117.13731701   176.23777187
 H      7   4   1     2.168579100643   106.15185136    61.69072763
 H      7   4   1     2.047629667094   108.06302352   312.53223237
 C      7   4   1     2.825314369109   118.68717100   187.15103103
 H     10   7   4     2.017852361985   108.56568711   165.78996680
 H     10   7   4     2.119022641810   113.94031954    44.19563487
 O     10   7   4     2.745115857329   108.75228094   283.41735713
 H     13  10   7     1.814432334248   103.35626126   190.52708300
 O      1   2   3     2.844461575778   110.99643751   113.90480362
 H     15   1   2     1.839257932710   102.38828459   293.55973766
 O     16  15   1     3.685402025992   157.86895139   251.63487933
 H     17  16  15     1.803674052753    90.15698139   180.68276370
 H     17  16  15     1.837023759742   114.89277176   284.69388322
 O      8   7   4     5.139151826970   117.64839679   232.33906398
 H     20   8   7     1.781862443657    60.98964271   208.56390132
 H     20   8   7     1.897834560501    67.11074401    91.32288794
 O      6   4   1     6.160217354468   139.36283948   296.02215026
 H     23   6   4     1.802584787806    70.88229582     3.81418307
 H     23   6   4     1.823659152709    36.46128426   156.00115223
 O     14  13  10     5.087190486830   102.00446831    94.03403709
 H     26  14  13     1.862507021784    79.28945004   357.77597691
 H     26  14  13     1.808814425488   129.87789131   264.22269213
 O      5   4   1     4.917537993830   134.89179980   315.71727881
 H     29   5   4     1.767676936992    84.44811452   142.24170545
 H     29   5   4     1.869683233238    62.69152471    21.23959423
 O     22  20   8     4.632643478943   116.97314467    82.31022925
 H     32  22  20     1.847781132553   117.60659580   116.90152853
 H     32  22  20     1.834689548177    73.11001164   217.73450101
 O     30  29   5     3.603088841050   164.42053840    43.30917642
 H     35  30  29     1.844395940899   144.58934517   139.94168395
 H     35  30  29     1.904315196225   105.71457030   333.40945095
 O     29   5   4     4.899058054954    84.24568020   248.75319554
 H     38  29   5     1.871019744273     3.39585593   350.07170206
 H     38  29   5     1.876832006098   107.08860710     2.12378119
 O     21  20   8     5.903995605555    83.37252673   164.09188354
 H     41  21  20     1.853955212223    77.52514711   223.53393001
 H     41  21  20     1.842749461142    57.16788750   332.38804297
 O     19  17  16     4.098353763985   128.81217899   111.74919477
 H     44  19  17     1.895575232842   137.55759662   319.81295641
 H     44  19  17     1.870828872582   122.61655448   126.94772760
 O     28  26  14     3.880385932785   152.29161353   316.86345456
 H     47  28  26     1.948068435149   122.58155639   256.05349988
 H     47  28  26     1.818953433688   130.05014338    82.70196997
 O     14  13  10     4.701811792267   147.13465518   184.24089377
 H     50  14  13     1.835370666539    85.49282608   277.21336904
 H     50  14  13     1.925852529367    70.59632861    30.27282023
 O      9   7   4     6.003294402740   129.19124977   320.57633110
 H     53   9   7     1.909839168426    90.55144108   130.58460478
 H     53   9   7     1.863561262084    62.41905765   235.62702713
 O     51  50  14     4.784292470261   155.31976486   150.62987759
 H     56  51  50     1.883384911975    85.22140881   306.70324646
 H     56  51  50     1.852895506385    71.90781042   199.89475642
 O     42  41  21     3.278171058210   159.46935630    96.01790034
 H     59  42  41     1.857130701639   122.01139805   341.51230753
 H     59  42  41     1.809110539827   122.33205179   115.35543413
 O     24  23   6     3.412983514585   162.77265818   145.79365450
 H     62  24  23     1.869396713701   107.86169597    71.98941246
 H     62  24  23     1.816989120551   103.16462005   315.36524724
 O     50  14  13     5.436568350570    67.38430694   139.85965839
 H     65  50  14     1.887267891049   122.15189467     1.55710038
 H     65  50  14     1.774129806041    32.43823597   294.73820786
 O     43  41  21     4.545842169769   164.07231180   149.99538539
 H     68  43  41     1.879588909099    60.54670952   201.92152035
 H     68  43  41     1.857130701639   123.53447919   297.54935453
 O     21  20   8     3.391834688914   161.43897537    56.51433435
 H     71  21  20     1.853666261621   117.22264934   242.54662715
 H     71  21  20     1.798916056197   102.06020663   128.51802976
 O     22  20   8     4.309404332888   127.09118405   204.15023691
 H     74  22  20     1.809110539827   126.72918882   218.99221007
 H     74  22  20     1.847491216314    87.85103744   333.49689285
 O     33  32  22     4.151380375281   163.44401093   154.77866340
 H     77  33  32     1.827766718615    89.96224842   211.04215335
 H     77  33  32     1.815121054080   146.72838260   321.80607515
 O     52  50  14     3.453652232489   152.50089042    81.13181409
 H     80  52  50     1.859244681495   130.87896115   163.66755948
 H     80  52  50     1.868154621244   124.03781711   320.70202978
 O     77  33  32     5.033451486896    79.12268813   111.71076458
 H     83  77  33     1.834008176860     2.73880172   268.20777864
 H     83  77  33     1.913295217483    99.43103604    30.68572208
 O     23   6   4     5.557240864526   145.10063054   204.86590432
 H     86  23   6     1.788264125689   117.23369150   358.56513332
 H     86  23   6     1.881677658342    19.28673261    49.79015854
 O     16  15   1     5.382403151631   105.73751813   129.92402904
 H     89  16  15     1.817873324128    97.89386247   303.80001649
 H     89  16  15     1.879303899786   102.15685048    53.04070344
 O     25  23   6     3.617135253008   150.96895487   238.21664920
 H     92  25  23     1.879208887076   157.06654664   129.17434094
 H     92  25  23     1.852606390501    88.35097901   356.15544620
 O     18  17  16     4.053099132097   155.49202910    96.72437654
 H     95  18  17     1.789761207681   147.68301182   216.58129141
 H     95  18  17     1.893784686845    74.46143279   311.68905824
 O     72  71  21     4.870400223871   135.32934174   292.95125112
 H     98  72  71     1.746540467455    97.85153753   160.95445470
 H     98  72  71     1.798618263497    64.54564136    56.62398272
 O     85  83  77     3.441170016117   167.16031236   306.36842283
 H    101  85  83     1.873880486595   133.39618787   246.75846420
 H    101  85  83     1.835370666539   105.83509582    11.35376556
 O     66  65  50     4.133190061336   155.43877091   132.90464465
 H    104  66  65     1.844879920004   115.68852059   321.44386536
 H    104  66  65     1.828548065971   134.29571051   144.06597484
 Q     96  95  18     5.207867175199   143.41714580   128.27661780
 Q    107  96  95     2.956560935835   114.93835980   327.71745808
 Q    108 107  96     1.609376694204    24.17301903   155.48693269
 Q     54  53   9    10.107862281047    91.89650463   155.40637832
 Q    110  54  53     2.889798466671   105.42668001   275.51513728
 Q    110  54  53     1.582074385493    83.68449103   289.44583221
 Q     36  35  30     4.214936604281   171.11117757   146.27014911
 Q    113  36  35     2.888253367664   111.37347491    98.70140398
 Q    113  36  35     1.556703123536    90.10290529    85.69454187
 Q    105 104  66    11.943128967693   104.02996190   112.61355444
 Q    116 105 104     2.991920501556     9.84085639   308.37075065
 Q    116 105 104     1.622525505407    16.68269701    67.44581751
 Q    112 110  54     5.549813909319   147.23396457    44.41287663
 Q    119 112 110     2.932487219463   118.61591590   122.72525108
 Q    119 112 110     1.592984209083   122.87743232    95.14277561
 Q     68  43  41     5.892370933652    87.52278179    35.07749532
 Q    122  68  43     2.780081955473    27.24783632    99.01013262
 Q    123 122  68     1.547499950222    29.06688061   189.40677843
 Q     82  80  52     9.043815470366    90.97856197   100.28098916
 Q    125  82  80     2.918388201392    50.02707054   247.72894545
 Q    126 125  82     1.593096292404    24.61701408   290.11063116
 Q    108 107  96     5.310298558758    88.81269019   278.00778919
 Q    128 108 107     2.798454080500    92.99874798   292.34066767
 Q    128 108 107     1.531144696426   100.95523191   266.41099175
 Q     48  47  28     4.894573089455   137.61523653   353.07192351
 Q    131  48  47     2.987919368568    61.23075885   163.07840261
 Q    131  48  47     1.619772006655    47.53752747   186.58800881
 Q     68  43  41     3.268625376487   135.90764308   126.48318248
 Q    134  68  43     3.018478902846   135.63934968   215.20862080
 Q    135 134  68     1.619110470173    22.17986224   187.00619841
 Q    105 104  66     4.775925312241   157.48670763   161.00226731
 Q    137 105 104     2.833203062800   109.41289181    15.63748963
 Q    137 105 104     1.539286047303    83.07806967     8.73317136
 Q     57  56  51     9.617109460399    91.40427232   103.25477364
 Q    140  57  56     2.800367553599    23.47854101    39.75883884
 Q    140  57  56     1.554062793341    42.91071136     6.02838206
 Q     48  47  28     6.610341970080    83.86951646   107.27809073
 Q    143  48  47     2.674479933937    95.96174130   144.85676589
 Q    143  48  47     1.508706977032   109.46872731   119.22529099
 Q     46  44  19     7.927530641174   125.32686779   260.55573596
 Q    146  46  44     2.998239746111    72.39586955   137.80030743
 Q    146  46  44     1.595560133485    61.17213053   115.02774927
 Q     45  44  19     9.044526195193   150.81532139   168.37556400
 Q    149  45  44     3.210644145403    58.44784861    81.34944642
 Q    150 149  45     1.670458045735    19.74056206    62.26761836
 Q    117 116 118     9.420772833640   107.04803661   140.09138397
 Q    152 117 116     2.929136465851    30.93080485   199.59275269
 Q    152 117 116     1.568586525947    34.68261101   153.39026148
 Q     83  77  33     6.474263511906   102.48952970   156.94666370
 Q    155  83  77     2.923217594779    11.60455473    16.30794127
 Q    156 155  83     1.603708487554    25.42766151   242.24655118
 Q     57  56  51     7.107983234126   133.83221135    64.68270662
 Q    158  57  56     2.896402177183    72.84149687     6.01633181
 Q    159 158  57     1.593992675253    24.90736567   179.32328032
 Q    132 131  48     4.399451278039   135.86766263   260.12896710
 Q    161 132 131     2.851295541165    67.11915409   208.44131441
 Q    162 161 132     1.571316086932    25.06055350   295.56656093
 Q    112 110  54     3.937755799174   115.69160218   351.57647606
 Q    164 112 110     3.110480031847   151.61806487   131.87256385
 Q    165 164 112     1.628347524167    20.87832338    83.50619945
 Q    107  96  95     7.424964601100    77.81336388   135.86988608
 Q    167 107  96     3.132730510532   104.46665830   335.41481026
 Q    168 167 107     1.645364479772    22.21090265     9.06158684
 Q    102 101  85     8.014622391903   116.97555116    17.90100882
 Q    170 102 101     2.953962929423    97.28785924   347.60067203
 Q    170 102 101     1.624505134632    73.27032928   341.41268837
 Q     79  77  33     7.892157892681   149.93620207   101.13619285
 Q    173  79  77     2.836415347909    62.99966274   218.60732408
 Q    173  79  77     1.555900019096    37.10165212   218.86153702
 Q     95  18  17     4.121769519368    94.70835902    58.25838570
 Q    176  95  18     2.700193164787   121.52764526    21.17803484
 Q    176  95  18     1.538938015634   149.89126458    11.59419782
 Q     87  86  23     6.100362614248   118.50966010    77.45356946
 Q    179  87  86     2.945427808292    74.00826266   230.62904259
 Q    180 179  87     1.586582371224    22.77374687   292.14530735
 Q     18  17  16     5.673806341821    90.24392086   217.99334354
 Q    182  18  17     2.728740981138    77.41705903   161.59030136
 Q    182  18  17     1.522138916776   101.78652939   173.48902441
 Q     57  56  51     4.324666229629   140.29316804   230.17180321
 Q    185  57  56     2.789827210606    71.63110403   197.36957543
 Q    185  57  56     1.544843890740    59.84874371   223.49011439
 Q    113  36  35     9.140416022659    86.95651880   198.43744276
 Q    188 113  36     2.866659110995    81.70319018   349.97306010
 Q    188 113  36     1.555670484535   102.85940250     6.20761238
 Q    148 146  46     3.507669721177   139.27339446   320.32640127
 Q    191 148 146     2.850731889303   129.87229923   335.09920155
 Q    191 148 146     1.547499950222   153.58245780   321.58818937
 Q    161 132 131     4.660158135413   142.96828849   359.48886549
 Q    194 161 132     2.827967424974    77.40386583    22.81976859
 Q    194 161 132     1.537312826057    55.63852128     6.85525296
 Q     63  62  24    11.445704754516   131.54999369   293.64846636
 Q    197  63  62     3.093210966404    56.82768864   349.85172819
 Q    198 197  63     1.684508278023    23.59652123    59.78615302
 Q    139 137 105     3.777089371539    89.67623201   291.84298843
 Q    200 139 137     2.972942234812   138.42413653     5.41891977
 Q    201 200 139     1.579928586360    23.16043952   175.07756561
 Q    198 197  63     4.835114602623   157.01471055   221.63343933
 Q    203 198 197     3.176539134322    78.81887633   344.81005776
 Q    204 203 198     1.705575983635    21.90643908   290.87391240
 Q    113  36  35     4.667776562539   109.24456147   212.28379455
 Q    206 113  36     3.043632592233    75.98298110    39.84246531
 Q    207 206 113     1.601480185120    23.64057893    35.96496838
 Q     86  23   6     5.474664134014    99.61635489   118.18859680
 Q    209  86  23     2.979361664106   127.98149917   283.44618280
 Q    210 209  86     1.619000187813    23.59677618   270.07760278
 Q     38  29   5     3.434833924445   130.42158012   151.99438829
 Q    212  38  29     2.890354500118   148.13827523   286.88657161
 Q    213 212  38     1.579702543210    24.09271520   147.34954668
 Q     94  92  25     7.082894217052    93.69651814   257.36558726
 Q    215  94  92     2.756151152023    99.02162538   201.98464125
 Q    215  94  92     1.515909046809    93.35771972   176.68172166
 Q    114 113  36     7.445113274454   125.91321537   162.12972568
 Q    218 114 113     3.036290672142    99.47813073   248.17900233
 Q    219 218 114     1.640691528713    23.59190497    49.69728762
 Q    214 213 212     6.526124812429   109.22505737   209.02546639
 Q    221 214 213     2.924805271307    18.82062853   220.99868083
 Q    221 214 213     1.592423674138    42.25732547   219.18850659
 Q    110  54  53     5.214274583048    91.50099306   128.40435280
 Q    224 110  54     2.862545271357    92.71245556   173.92774400
 Q    224 110  54     1.559796938692    67.73868732   177.39890616
 Q    146  46  44     6.260072577902   118.70073833   330.86516884
 Q    227 146  46     3.039875744400    78.04660615    17.71502501
 Q    227 146  46     1.634148800821    79.06525633    40.59742789
 Q     81  80  52     4.757533321314   156.04415970   208.00503010
 Q    230  81  80     2.884170329183    60.71220204   271.45378148
 Q    230  81  80     1.580380575665    46.05941466   247.16027742
 Q    158  57  56     4.636919712800   118.41006249   206.15323688
 Q    233 158  57     2.946639968436   151.15784596   185.69991541
 Q    234 233 158     1.588269567161    23.89734544   296.52338326
 Q    151 150 149     4.046220948338    83.25505783   297.42693507
 Q    236 151 150     3.155616321026   135.62307395   301.73022273
 Q    237 236 151     1.683554032502    21.78988491   275.08305708
 Q    228 227 146     6.891725246066   121.95715428   167.47185227
 Q    239 228 227     2.947367025230   146.78402536   155.53768328
 Q    240 239 228     1.582074385493    23.07383490    14.40342746
 Q    129 128 108     5.399129787492   127.70037672    76.78934293
 Q    242 129 128     2.789187121758    62.55351056    66.87255970
 Q    242 129 128     1.575288218729    45.36667937    39.11067019
 Q    135 134  68     6.033673899686   119.79250109    35.73297242
 Q    245 135 134     3.076831641008   131.19158858    52.50052842
 Q    245 135 134     1.643627259301   146.18868060    28.92042136
 Q     94  92  25     5.197296577721   171.36435563    95.24832943
 Q    248  94  92     2.849604251109    54.40904296   234.69339548
 Q    248  94  92     1.563912505050    40.22649875   265.38779204
 Q    232 230  81     3.836144051860   110.61014311   289.41649229
 Q    251 232 230     2.801005087484   124.81082668   181.20457473
 Q    251 232 230     1.545190592197   149.79994360   169.48703049
 Q    170 102 101     8.378309189247   124.31757513   137.90513547
 Q    254 170 102     3.005436983199    45.74769461   279.21827234
 Q    255 254 170     1.621204409648    22.64860809   329.41395284
 Q     91  89  16     4.669956435289    94.41765224   191.36278946
 Q    257  91  89     2.810804848967   164.56644858    30.01966595
 Q    258 257  91     1.529277730700    27.65397794    43.90834457
 Q     74  22  20     4.142510722271   103.83506932    79.22472664
 Q    260  74  22     2.961569247148   156.40214496   242.28596576
 Q    260  74  22     1.591638593574   178.75708410   304.28708320
 Q    174 173  79     3.917799252963    99.78951642   195.76615704
 Q    263 174 173     2.840252721415    75.54920831   210.63943374
 Q    264 263 174     1.561741752089    25.47126110   294.40395643
 Q    203 198 197     5.039407481103   136.77910855    84.18519692
 Q    266 203 198     2.824050133155    69.13978338    98.36347735
 Q    267 266 203     1.560826847644    26.69073134   297.72809223
 Q     87  86  23     6.473601583812   154.41562559   238.53325376
 Q    269  87  86     2.978882185260   154.97867095   294.19963445
 Q    269  87  86     1.591189802195   175.42321455   242.19732842
 Q    211 210 209     3.964868803075    89.87887646   153.91685268
 Q    272 211 210     3.026572066799   161.03377207   221.47321093
 Q    272 211 210     1.638186571551   174.12916841    52.88684155
 Q    157 156 155     4.212394116051   114.91063370   180.27592789
 Q    275 157 156     2.941242021038   141.48067687   117.34515466
 Q    275 157 156     1.615577700722   167.00312857   120.55474468
 Q    243 242 129     4.993277255930    94.88486055   153.26139834
 Q    278 243 242     3.002108175393    66.50654981   135.85484295
 Q    278 243 242     1.617345050027    52.63384896   160.35069144
 Q     73  71  21     4.725146741145   169.01896786   226.02851810
 Q    281  73  71     2.761975517007    53.08790882    30.50348048
 Q    282 281  73     1.536499586644    27.76031894   316.50967921
 Q    220 219 218     3.965724353612   100.81244107   275.64253184
 Q    284 220 219     2.956923266881   164.53377327     0.66260828
 Q    285 284 220     1.585681799350    22.29799274   263.92708107
 Q     54  53   9     5.994692645289   120.04109312   241.48532352
 Q    287  54  53     2.902191169045    67.13777349    12.56501338
 Q    287  54  53     1.580267590459    91.78432132    16.76526990
 Q    221 214 213     5.615031126652   116.15581673    60.19644033
 Q    290 221 214     2.583539690447    51.07571212   315.60554676
 Q    291 290 221     1.467065367276    29.59518579   310.22290791
 Q    215  94  92     4.483830735232    68.12768019     8.33766616
 Q    293 215  94     2.884479852620   103.93346143   355.18547787
 Q    294 293 215     1.610042230118    27.86499456   144.69946843
 Q    216 215  94     4.024007518226   159.57105160   105.93100706
 Q    296 216 215     3.023089345826    69.05747152   325.13636138
 Q    296 216 215     1.630320083974    80.47500978   304.74804182
 Q    229 227 146     4.087491169376   114.61547697   171.39557318
 Q    299 229 227     2.705808045387   139.89590233   273.13676280
 Q    299 229 227     1.534057281703   168.47493616   281.35481915
 Q    137 105 104     7.658218619814   145.94544564   231.20264757
 Q    302 137 105     2.857488373588    18.82347849   283.54611807
 Q    303 302 137     1.538125635493    25.85231051   332.66561592
 Q    247 245 135     4.142165886616    93.71416089   273.07080658
 Q    305 247 245     3.026159072178   142.18040395    18.40257692
 Q    305 247 245     1.590628634904   162.14041164   355.75348253
 Q     41  21  20     3.807036097250   142.38256087    43.42096185
 Q    308  41  21     2.856925943530   128.21696721    19.01316422
 Q    308  41  21     1.581735768633   153.56195163     7.81965948
 Q    206 113  36     4.378051340053    80.51422135   266.47820562
 Q    311 206 113     2.857488373588    82.09667571   250.61317632
 Q    311 206 113     1.561627418346    61.47722636   233.64668802
 Q    194 161 132     7.038969848177   139.64854241    99.05299449
 Q    314 194 161     2.878407126264    48.36344724   143.41882917
 Q    315 314 194     1.564140830113    24.09546874   133.37565475
 Q    159 158  57     5.565203359709   151.15072061   318.09789883
 Q    317 159 158     3.010126720320    54.21585828   336.68283875
 Q    318 317 159     1.591862941815    23.62019874   351.11546257
 Q    156 155 157     6.260814120323   101.00117442   206.63043013
 Q    320 156 155     3.017946475429    45.63147213   194.61611266
 Q    321 320 156     1.632837109264    22.90749015   212.37124877
 Q    150 149  45     3.784786979188   162.33257169   121.40764382
 Q    323 150 149     2.956983651072    83.72763140   185.39700736
 Q    323 150 149     1.617345050027    67.97217677   165.54835720
 Q    210 209  86     4.280552978640   115.02490519    82.47072001
 Q    326 210 209     2.953600235219    79.54425357   131.33253038
 Q    327 326 210     1.578684948509    23.66692979    70.27408321
 Q    234 233 158     6.606640399841    78.63981870    92.38521835
 Q    329 234 233     2.973903030583    79.09445480    71.49091331
 Q    329 234 233     1.620102673598    71.72253498    46.50491145
 Q    228 227 146     4.121639558638   117.95070124   313.31042917
 Q    332 228 227     2.863106597551    70.21234355   155.37922487
 Q    333 332 228     1.571997736629    25.24269180    57.57558903
 Q     87  86  23     6.381597040232    85.52212382   187.06871475
 Q    335  87  86     3.117819054843    32.10876396   341.44910359
 Q    336 335  87     1.662207232306    21.60279029   192.87591214
 Q    290 221 214     4.001358432495   137.73016474   130.24723943
 Q    338 290 221     2.965124228146    73.45348434   227.79250690
 Q    338 290 221     1.622525505407    70.00010647   253.17722307
 Q    136 135 134     3.601899310202   105.02996837   139.42208062
 Q    341 136 135     3.096960768928   155.25139135    73.08431315
 Q    342 341 136     1.656719786910    21.98394678   173.71947235
 Q    327 326 210     6.779087969565    96.32084214   274.91540588
 Q    344 327 326     2.924927364574    81.49386347   265.07649083
 Q    344 327 326     1.561398725745    57.29324763   266.62809647
 Q    118 116 105     6.633423257529   101.93725350   182.50120744
 Q    347 118 116     2.864291258266   123.09528325    78.50445043
 Q    348 347 118     1.578458727264    26.39191809   263.22354561
 Q    282 281  73     4.432002061052    81.14270447   197.35644134
 Q    350 282 281     2.891280984900    88.47654487   267.03770886
 Q    351 350 282     1.562084703105    24.37445155   286.38723362
 Q    345 344 327     5.142486142258   136.14168247   183.24135270
 Q    353 345 344     2.920223088842    70.03593796   234.06926102
 Q    354 353 345     1.584893379185    24.53686318    38.23034456
 Q    314 194 161     5.260503381104   121.68286834   327.28338567
 Q    356 314 194     2.974323281137    79.99775047   117.40499119
 Q    356 314 194     1.583991847042    57.99694741   105.04768341
 Q    118 116 105     4.064668692582   101.23443597    78.94970276
 Q    359 118 116     3.054816965933   156.93876952   236.64554310
 Q    360 359 118     1.645906985138    23.02511351   164.71539470
 Q    127 126 125     5.842066261023   101.56066238   263.40015496
 Q    362 127 126     2.804636263372    26.45702725   346.94770589
 Q    363 362 127     1.553832987381    25.58349247   151.10345081
 Q    201 200 139     8.346537630614   140.01142906   273.95649559
 Q    365 201 200     2.678482649972    10.45991920    69.56464520
 Q    365 201 200     1.506219607606    36.68918265    34.60200190
 Q    177 176  95     6.135559831635   102.09013826   126.00814537
 Q    368 177 176     2.977683150360    37.31263180    47.82838988
 Q    368 177 176     1.617345050027    61.25887263    46.40135015
 Q    125  82  80     4.942564162726    34.97180499    37.48582204
 Q    371 125  82     2.828661861740    88.21133599   210.84119564
 Q    371 125  82     1.552108358132    93.32512419   184.00303708
 Q    255 254 170     4.268397335709   139.10814343   180.82358782
 Q    374 255 254     2.819874133093    84.78598362   212.77684086
 Q    374 255 254     1.556703123536    59.54177261   218.91428409
 Q    184 182  18     3.936894170623   111.25012071   188.97790071
 Q    377 184 182     2.982476397698   143.24039394   294.29503533
 Q    378 377 184     1.584442677234    23.65572297   156.45842954
 Q    271 269 270     3.716472073115   101.76319289   159.79645692
 Q    380 271 269     2.850982414999   130.88821585   185.61727067
 Q    381 380 271     1.563569954941    25.00340644   186.66946321
 Q    217 215  94     3.869280595175   101.22737904   320.14266475
 Q    383 217 215     2.987979126358   142.91820664   255.96810994
 Q    384 383 217     1.606711793751    24.75789833   241.07957141
 Q     61  59  42     6.505215816442    97.09586626   292.33983594
 Q    386  61  59     2.989412954949    86.73344616    99.00948192
 Q    386  61  59     1.619992458783   104.87564274   115.17084651
 Q    267 266 203     4.734923685262   100.24222349   130.38649459
 Q    389 267 266     2.764108042496    70.42521358   263.98101486
 Q    389 267 266     1.556244257462    56.36976856   236.88558273
 Q    368 177 176     4.494966949637    78.08031416   297.71043359
 Q    392 368 177     2.841509748572    99.05980086   137.44922994
 Q    393 392 368     1.561741752089    26.70801736   212.49191008
 Q    287  54  53     4.972637571609    92.85653732   209.82034811
 Q    395 287  54     2.972882174767    66.90677244   345.42856736
 Q    395 287  54     1.606711793751    45.45885668   332.09259908
 Q    366 365 367     4.274124402036   102.89453171   315.40338843
 Q    398 366 365     2.894490502821   151.42630931    57.63938050
 Q    398 366 365     1.564483255226   172.91606197     0.12570655
 Q     37  35  30     3.960948921825   142.05040522   208.89279932
 Q    401  37  35     2.868900537166    86.72842032   201.28037900
 Q    402 401  37     1.560712446879    25.27550449    17.17197814
 Q    131  48  47     4.512965125394   135.41609438    57.99379775
 Q    404 131  48     3.057971622760    81.15828618   133.81017583
 Q    405 404 131     1.588044711271    22.29644308    59.80425071
 Q    140  57  56     5.691119756106   111.40118822   211.81134628
 Q    407 140  57     2.914531177633    70.55589476     4.93477724
 Q    408 407 140     1.604487662295    25.46343417   292.84774601
 Q     64  62  24     3.700776669264   150.42167945   355.76586701
 Q    410  64  62     2.986126078798    82.61810449   209.88358520
 Q    410  64  62     1.627470063494    65.02928904   192.45476162
 Q    141 140  57     3.915793444645   120.35075912   239.02414644
 Q    413 141 140     3.019839124210    98.72488500   156.18300778
 Q    413 141 140     1.619661769338   118.89571646   165.04521371
 Q    328 327 326     3.720169602273    94.55123737   146.11461772
 Q    416 328 327     3.076773608932   153.92870763   220.99647183
 Q    416 328 327     1.650565170670   171.04002781   272.57710790
 Q    245 135 134     4.012854691952    56.88827848   146.68252076
 Q    419 245 135     2.771462323397    70.04627021    69.67883259
 Q    420 419 245     1.527992868527    26.88343661   299.59592872
 Q    190 188 113     3.967074847217   107.69563530    58.10410284
 Q    422 190 188     2.800048732222   172.14883460   272.74160469
 Q    423 422 190     1.542993500627    25.92503683    31.75513509
 Q    382 381 380     4.028309302411   127.79473130   216.56103349
 Q    425 382 381     2.912263560430   157.61024516     3.64861357
 Q    426 425 382     1.598355342757    25.10994473   169.37536354
 Q    378 377 184     4.305300472927    87.39858724   327.02699250
 Q    428 378 377     3.028046587766   107.34921014    31.06523287
 Q    428 378 377     1.625274339257   121.44495230    10.77489852
 Q    162 161 132     7.275862815898   152.31106247   305.49817868
 Q    431 162 161     2.888624266799    95.43161106   284.23862801
 Q    432 431 162     1.570179346505    25.64483407   124.57506672
 Q    276 275 157     5.312584495724   115.07639837   345.33515205
 Q    434 276 275     2.883179630887    48.95203736   330.23442319
 Q    434 276 275     1.584329981713    30.40083731   357.40767847
 Q    419 245 135     4.761809891505   106.49172608   278.32278456
 Q    437 419 245     2.729656907552    66.02165050   256.44038129
 Q    438 437 419     1.537196675339    28.52192423   296.29115671
 Q    170 102 101     4.102969273867    71.12273506   175.23784291
 Q    440 170 102     3.037113849783    77.04488490   229.09358372
 Q    440 170 102     1.618338335832    71.34370738   250.34932848
 Q    394 393 392     4.026935005041   121.51233911   234.74282749
 Q    443 394 393     2.979841065801   132.98656047   330.81351451
 Q    444 443 394     1.624175363988    23.47571307   217.78330645
 Q    107  96  95     3.825377051786    62.83154487   201.35682119
 Q    446 107  96     2.955534089981    84.58087660   301.48276383
 Q    446 107  96     1.628676450041    72.74879117   324.04750850
 Q    408 407 140     5.561929842540    94.52208619   140.09516692
 Q    449 408 407     3.012972615826    65.02049494   175.48076548
 Q    450 449 408     1.626262782032    23.33241575   155.52504838
 Q    439 438 437     3.950024884942    81.32019088   185.15082106
 Q    452 439 438     2.911711710839   132.36323245    26.63465434
 Q    452 439 438     1.597573177140   141.73224576   351.14798428
 Q    362 127 126     4.448047634314   121.51572149   260.12161641
 Q    455 362 127     2.823923678431   100.93767911    25.18900246
 Q    455 362 127     1.551533055707   127.04296557    24.55862194
 Q    310 308  41     3.695803835122    97.49048176   254.56160701
 Q    458 310 308     2.925171535822   123.56116604   149.20579113
 Q    458 310 308     1.597908437857   149.33677058   148.31624881
 Q    254 170 102     4.301981362500   135.02134198     4.06401055
 Q    461 254 170     2.883984599175    72.02616192   119.30450200
 Q    462 461 254     1.558078910922    25.10841465    53.19471505
 Q    229 227 146     3.866418461840   111.95483554    54.48036699
 Q    464 229 227     2.954144259826   128.49549449   139.51927637
 Q    465 464 229     1.613033743568    24.94437748   151.05966698
 Q    166 165 164     3.622610420472   132.51060165   177.08105478
 Q    467 166 165     2.819430861200   140.71007761   209.28017815
 Q    468 467 166     1.531261306205    25.67472201   168.91486480
 Q    189 188 113     4.275836850257   166.61673463   119.21760290
 Q    470 189 190     3.154088218551    93.23322204   111.78724597
 Q    470 189 190     1.713513795947    69.81617595   111.16787247
 Q    344 327 326     4.636611647643   141.98776760    17.96515556
 Q    473 344 327     3.064271193303   136.99233143   332.91281170
 Q    474 473 344     1.610818341144    21.00117171   274.86815105
 Q    389 267 266     4.071866530743   100.08280681    48.64276227
 Q    476 389 267     2.921262346806    87.40002125   195.60551070
 Q    476 389 267     1.581622880237    63.45332507   192.53711348
 Q    118 116 105     3.792186466427   117.99637881   156.50531299
 Q    479 118 116     2.940088366543   144.80826191   251.12175469
 Q    480 479 118     1.595224379236    23.57993347   175.80702457
 Q    133 131  48     3.765679415117   129.01692186    79.81395819
 Q    482 133 131     2.785151179299   129.11624027   174.35468019
 Q    482 133 131     1.525068701441   150.71124854   147.14872065
 Q    340 338 290     4.579886862727    81.00341442   142.41605008
 Q    485 340 338     2.915633705071   162.07537905    80.81194189
 Q    485 340 338     1.594888554304   139.46262147    58.23615560
 Q    151 150 149     3.918163835064    95.08030689   225.36298460
 Q    488 151 150     2.950515534393   134.93206497   294.01036591
 Q    489 488 151     1.575968150370    24.18717268   195.61969121
 Q    401  37  35     4.542934641009    97.57556452     5.27674214
 Q    491 401  37     3.036878678940    79.15203248   155.15156235
 Q    492 491 401     1.651105967241    23.16658000    54.99631380
 Q     56  51  50     3.975572407754   163.91445139   192.96297963
 Q    494  56  51     2.904896946033   127.33267401    73.56017768
 Q    495 494  56     1.573019657329    24.59349494   181.95393891
 Q    153 152 117     4.264672711735   133.94404773    76.84928838
 Q    497 153 152     2.809279862048    64.17663232   183.69019172
 Q    497 153 152     1.561284366883    50.71029538   155.11048261
 Q    186 185  57     3.792798515671   128.80595603   201.01594498
 Q    500 186 185     2.875986862204    79.40173253    91.42402318
 Q    500 186 185     1.540445584980    67.49265662   114.50873441
 Q    385 384 383     6.168183049973    91.77166511   121.28328393
 Q    503 385 384     2.586509793335    14.25154375   200.35411218
 Q    504 503 385     1.450541766456    28.76232288   176.51175277
 Q    311 206 113     5.087857316448   117.43678100    85.66451579
 Q    506 311 206     2.990189325032    61.23981557   267.98231499
 Q    506 311 206     1.591302011906    48.68168643   245.65358142
 Q    234 233 158     4.359045654738   124.69989069   104.00192182
 Q    509 234 233     3.055226086684    53.52335567   100.78249414
 Q    509 234 233     1.635896086859    46.14506133   129.93547865
 Q    224 110  54     4.437035111415    76.84378597    39.40414869
 Q    512 224 110     2.826641208308   127.82920786    85.17769864
 Q    513 512 224     1.533009388481    24.82611708   261.64839246
 Q    364 363 362     5.140089821761    94.68820122   211.94442984
 Q    515 364 363     2.945185316396   140.02885214   198.02206795
 Q    515 364 363     1.587369952494   135.62731008   162.39233243
 Q    330 329 234     4.207856199411   131.61889487   109.29079451
 Q    518 330 329     3.190728570854    73.56057916   181.84712092
 Q    519 518 330     1.667355389371    18.89442793     1.95909418
 Q    491 401  37     4.054200320256   147.86701041    10.52713376
 Q    521 491 401     2.812138534138    95.82287208    21.50161923
 Q    522 521 491     1.539981874679    27.59001075   359.36539503
 Q     99  98  72     3.359728995000   107.85814917   184.59129720
 Q    524  99  98     2.921078975209   133.17201471   178.95516083
 Q    524  99  98     1.584893379185   111.31057296   194.34641497
 Q    387 386  61     4.622302571739   154.70760587   294.93896398
 Q    527 387 386     2.630048029256    68.97984594   142.77199755
 Q    527 387 386     1.496348110564    52.75209334   113.04919138
 Q    355 354 353     3.728607328646   100.62800104   110.88049417
 Q    530 355 354     3.014749936281   132.77987853   104.59401265
 Q    531 530 355     1.628566815464    24.01014331   163.55852471
 Q     98  72  71     3.982841601175    96.63887611   310.93804177
 Q    533  98  72     2.904159256866   150.83171645    57.13465958
 Q    533  98  72     1.569724419841   175.87825071    24.33241814
 Q    466 465 464     3.559212762495    94.09124521   258.67289695
 Q    536 466 465     3.090958901332   136.32301954   357.27723966
 Q    536 466 465     1.661455126606   157.34769823     7.97244627
 Q    257  91  89     3.722328795466    75.74291974   244.82717992
 Q    539 257  91     2.965906956170    90.34101109   274.88513294
 Q    540 539 257     1.612480178315    23.40879915    50.89007440
 Q    141 140  57     4.609421287410   122.70059883   107.90437612
 Q    542 141 140     2.912263560430    81.95166887   254.46171401
 Q    542 141 140     1.569041782531    57.80397644   255.83743224
 Q     62  24  23     3.671179087534   154.81396880   190.58052505
 Q    545  62  24     2.930599084018   128.05217158   304.07494250
 Q    545  62  24     1.608044796022   152.98884722   307.23882676
 Q    354 353 345     4.457751398045   107.14823309   154.20588855
 Q    548 354 353     3.071488100316   123.36930273   344.00041604
 Q    548 354 353     1.653807297484   127.93668945    10.92099227
 Q    471 470 189     5.508705643909    99.33603768   295.68009911
 Q    551 471 470     2.813471587095    66.32266188     5.07920521
 Q    552 551 471     1.538938015634    26.25198477   197.53264130
 Q    270 269  87     4.986657503243    93.99629837   102.63384304
 Q    554 270 269     2.659147519735    55.59745550    15.65099639
 Q    555 554 270     1.531028077766    29.93170483   179.99195065
 Q    383 217 215     4.503776805998    70.73571653   264.66772513
 Q    557 383 217     3.022794015545   138.24326316   169.88945277
 Q    557 383 217     1.617786585676   127.89486350   141.15388714
 Q    112 110  54     4.450535738456    89.31419041    71.05264114
 Q    560 112 110     3.105884336164   121.74017188    63.74958892
 Q    560 112 110     1.646232402543   135.45824152    42.56012760
 Q    144 143  48     4.258304023004   119.69991509   294.94086655
 Q    563 144 143     3.104274235311    81.93551068   101.40230638
 Q    564 563 144     1.651754689406    21.18603534   164.44354929
 Q    125  82  80     4.163748994389   121.14098576    29.91864958
 Q    566 125  82     2.840001249219    69.09046198   243.19464827
 Q    567 566 125     1.557161854391    25.50485277   307.07173408
 Q    224 110  54     4.328009198589   151.10903125   354.92204429
 Q    569 224 110     2.898497402538    63.30737302   342.31002444
 Q    569 224 110     1.586807434331    44.18852092     2.00267620
 Q    266 203 198     3.274247061522   118.52210691     5.34000338
 Q    572 266 203     2.944154503020   141.30244095   160.28822494
 Q    573 572 266     1.611704867541    25.18004823   117.45321994
 Q    172 170 102     3.586947112589   110.31477621   314.40020305
 Q    575 172 170     2.949789253635   136.23886448   322.14897453
 Q    575 172 170     1.606156049626   157.32484718   295.10156568
 Q    409 408 407     3.304860341687   104.86360046   168.51102105
 Q    578 409 408     3.188993338312   140.15112440   320.38372630
 Q    578 409 408     1.711845736368   163.06036503   330.24234854
 Q    289 287  54     3.949165933261    92.62377230   140.80005075
 Q    581 289 287     2.855300523268   157.31777689    93.00695124
 Q    581 289 287     1.566878135686   174.67514072   346.50182724
 Q     65  50  14     3.706272803665    70.41999031   100.11035226
 Q    584  65  50     3.018478902846   133.62738741   302.16014699
 Q    585 584  65     1.606822919511    21.21944129   162.91080391
 Q    124 123 122     4.032606497669   108.65247334   204.09354389
 Q    587 124 123     2.778025966688   143.56279565   233.55457059
 Q    588 587 124     1.523663107869    25.15336747   153.18814214
 Q    465 464 229     3.847345039086   170.72662810   286.72311002
 Q    590 465 466     3.029815065687    87.62620038   169.00186558
 Q    591 590 465     1.618117658346    22.43051197    38.22024362
 Q    295 294 293     4.223611891233   123.44138775   188.16524852
 Q    593 295 294     2.821583243786   120.14705026   192.74886453
 Q    593 295 294     1.558537236836   144.55973628   175.01621936
 Q    374 255 254     4.562857136425   132.89919386    52.28415447
 Q    596 374 255     2.683477648996    63.33379663   178.68121683
 Q    596 374 255     1.509298603649    41.51987481   154.47917157
 Q    145 143  48     4.018546056591   105.94152313   197.49887866
 Q    599 145 143     2.882931903118   140.87373963   325.20803136
 Q    599 145 143     1.599360422199   164.81094033   301.16815580
 Q    517 515 364     4.652181821247    81.12050492   252.65893518
 Q    602 517 515     3.077179810480   131.49817743   333.58293285
 Q    603 602 517     1.610818341144    21.23443369   145.28901115
 Q    603 602 517     3.865679502789   169.12255607    85.08570977
 Q    605 603 604     2.771462323397    83.33701427   157.25804120
 Q    605 603 604     1.542877777561    66.67111052   178.84663683
 Q    468 467 166     4.287221809135   114.45024597   352.63720504
 Q    608 468 467     2.842891836480    69.09915787   161.88963678
 Q    609 608 468     1.553832987381    24.38974069    44.71177179
 Q    178 176  95     3.747665686691   101.55112732   244.63876738
 Q    611 178 176     2.873005276750   145.70484306     9.44840237
 Q    612 611 178     1.582864209790    26.44502566   138.95009380
 Q    402 401  37     4.211207096229   122.54864468   149.43473411
 Q    614 402 401     3.090034502387    83.93353481   131.75602901
 Q    615 614 402     1.635022677247    20.67121264    41.00710606
 Q    136 135 134     3.455719607032   116.55277850   242.81050022
 Q    617 136 135     2.946336975153   140.72379189    36.83464740
 Q    617 136 135     1.600030124408   159.23790144    68.68114513
 Q    586 585 584     3.420613105542   103.07917173   209.93649020
 Q    620 586 585     2.860298864991   147.08521930    31.11619638
 Q    621 620 586     1.574040914563    26.74243221   159.99728978
 Q    570 569 224     3.954181380310   121.86634238   227.34017069
 Q    623 570 569     2.886460016651    91.29799779   131.90468389
 Q    623 570 569     1.567561715215    66.92846904   145.11872181
 Q    145 143  48     3.854485471323   115.25604940   277.91341113
 Q    626 145 143     3.062056155532   118.57405175    63.77797770
 Q    626 145 143     1.645472995154   139.79234374    53.97353208
 Q     65  50  14     3.168152774953    96.71526653   205.86812306
 Q    629  65  50     3.018833802290   131.98605484   349.53887268
 Q    630 629  65     1.636769030404    23.75805552   170.64354039
 Q    199 198 197     4.138888514963    91.71705564   202.41627001
 Q    632 199 198     2.671808125145   129.01473639   284.92358832
 Q    632 199 198     1.518615714188   157.46537015   286.17118377
 Q    486 485 340     4.841757159131   149.80380148    94.59099531
 Q    635 486 485     3.030050784757    64.78922489    94.99282472
 Q    636 635 486     1.606378370348    23.29515473   345.89476592
 Q    388 386  61     5.785432899773    85.35147080   100.77196328
 Q    638 388 386     2.900960436125    74.98105851   355.15312276
 Q    638 388 386     1.568131137195    98.53395721   352.16941283
 Q    127 126 125     3.899389320472   123.21486782   172.38545105
 Q    641 127 126     3.007159381888   151.97843252   223.79863152
 Q    641 127 126     1.618779600553   162.03175543   278.79269309
 Q    306 305 247     3.985888917306   125.54935645   357.52996121
 Q    644 306 305     2.973242516843    92.89310518   151.39626571
 Q    644 306 305     1.619551524518    84.31078545   129.32234844

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 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
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 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
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    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 final072.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    646
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  3.7 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    262363
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    311427
          la=0 lb=0:  69286 shell pairs
          la=1 lb=0:  75343 shell pairs
          la=1 lb=1:  20533 shell pairs
          la=2 lb=0:  39245 shell pairs
          la=2 lb=1:  22277 shell pairs
          la=2 lb=2:   5874 shell pairs
          la=3 lb=0:  15305 shell pairs
          la=3 lb=1:   8917 shell pairs
          la=3 lb=2:   4620 shell pairs
          la=3 lb=3:    963 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5552.543969054610 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 367.8 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final072.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5552.5439690546 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.791e-06
Time for diagonalization                   ...    1.119 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.222 sec
Total time needed                          ...    2.379 sec

Time for model grid setup =    2.194 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 (   2.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    349.962493960
     EX              =   -303.425196196
     EC              =    -11.959606549
     EX+EC           =   -315.384802745
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.8 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                  ...   450557
Total number of batches                      ...     7220
Average number of points per batch           ...       62
Average number of grid points per atom       ...      697
Time for grid setup =    7.627 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                  ...    57215
Total number of batches                      ...     1124
Average number of points per batch           ...       50
Average number of grid points per atom       ...       89
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                  ...   124706
Total number of batches                      ...     2126
Average number of points per batch           ...       58
Average number of grid points per atom       ...      193
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                  ...   266257
Total number of batches                      ...     4332
Average number of points per batch           ...       61
Average number of grid points per atom       ...      412
UseSFitting                                  ... on

Time for X-Grid setup             =   13.882 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.205 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2773.3108150062   0.000000000000 0.83173981  0.00086103  0.4016356 0.7000
  1  -2774.8601688715  -1.549353865310 0.60911411  0.00062171  0.1581249 0.7000
                               ***Turning on DIIS***
  2  -2775.3524691769  -0.492300305393 0.24451789  0.00055661  0.0352225 0.0000
  3  -2776.2423309317  -0.889861754752 0.58140996  0.00052431  0.0943804 0.0000
  4  -2776.4096002062  -0.167269274569 0.11766565  0.00012901  0.0159868 0.0000
  5  -2776.4150916625  -0.005491456305 0.04048935  0.00003962  0.0045342 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  -2776.41545088  -0.0003592159  0.000176  0.000176  0.005036  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2776.41549271  -0.0000418345  0.000074  0.000220  0.010189  0.000035
  8  -2776.41549545  -0.0000027360  0.000077  0.000066  0.003545  0.000008
  9  -2776.41550069  -0.0000052380  0.000016  0.000040  0.004637  0.000009
 10  -2776.41550083  -0.0000001401  0.000015  0.000012  0.000879  0.000001
 11  -2776.41550102  -0.0000001916  0.000003  0.000009  0.003111  0.000003
 12  -2776.41550101   0.0000000081  0.000003  0.000002  0.004339  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.647484114 Eh
New exchange energy                            =    -61.647641566 Eh
Exchange energy change after final integration =     -0.000157452 Eh
Total energy after final integration           =  -2776.415658334 Eh
Final COS-X integration done in                =    90.468 sec

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

Total Energy       :        -2776.41565833 Eh          -75550.11096 eV

Components:
Nuclear Repulsion  :         5552.54396905 Eh          151092.40279 eV
Electronic Energy  :        -8328.95962739 Eh         -226642.51374 eV
One Electron Energy:       -15009.31697145 Eh         -408424.27868 eV
Two Electron Energy:         6680.35734406 Eh          181781.76494 eV
Max COSX asymmetry :            0.00000793 Eh               0.00022 eV

Virial components:
Potential Energy   :        -5363.08830076 Eh         -145937.05196 eV
Kinetic Energy     :         2586.67264242 Eh           70386.94100 eV
Virial Ratio       :            2.07335409


DFT components:
N(Alpha)           :      174.999756327663 electrons
N(Beta)            :      174.999756327663 electrons
N(Total)           :      349.999512655326 electrons
E(X)               :     -245.571228654691 Eh       
E(C)               :      -14.185722341601 Eh       
E(XC)              :     -259.756950996291 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.2815e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    8.4377e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6249e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3368e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0160e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final072.orca.gbw) ****
             **** DENSITY final072.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final072.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final072.orca.gbw) ****
             **** DENSITY final072.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.176776      -521.8266 
   1   2.0000     -19.160051      -521.3715 
   2   2.0000     -19.157024      -521.2891 
   3   2.0000     -19.153846      -521.2027 
   4   2.0000     -19.153686      -521.1983 
   5   2.0000     -19.150636      -521.1153 
   6   2.0000     -19.150536      -521.1126 
   7   2.0000     -19.149315      -521.0793 
   8   2.0000     -19.149159      -521.0751 
   9   2.0000     -19.148093      -521.0461 
  10   2.0000     -19.143184      -520.9125 
  11   2.0000     -19.142107      -520.8832 
  12   2.0000     -19.138738      -520.7915 
  13   2.0000     -19.138699      -520.7905 
  14   2.0000     -19.136743      -520.7373 
  15   2.0000     -19.134897      -520.6870 
  16   2.0000     -19.134036      -520.6636 
  17   2.0000     -19.132453      -520.6205 
  18   2.0000     -19.128283      -520.5070 
  19   2.0000     -19.128235      -520.5057 
  20   2.0000     -19.127714      -520.4916 
  21   2.0000     -19.126841      -520.4678 
  22   2.0000     -19.122310      -520.3445 
  23   2.0000     -19.122299      -520.3442 
  24   2.0000     -19.121205      -520.3144 
  25   2.0000     -19.119771      -520.2754 
  26   2.0000     -19.117829      -520.2226 
  27   2.0000     -19.117370      -520.2101 
  28   2.0000     -19.114803      -520.1402 
  29   2.0000     -19.106634      -519.9179 
  30   2.0000     -19.104617      -519.8631 
  31   2.0000     -19.095785      -519.6227 
  32   2.0000     -10.226828      -278.2862 
  33   2.0000     -10.212016      -277.8831 
  34   2.0000     -10.172382      -276.8046 
  35   2.0000     -10.166302      -276.6391 
  36   2.0000      -1.054462       -28.6934 
  37   2.0000      -1.042958       -28.3803 
  38   2.0000      -1.040428       -28.3115 
  39   2.0000      -1.037769       -28.2391 
  40   2.0000      -1.036792       -28.2126 
  41   2.0000      -1.033123       -28.1127 
  42   2.0000      -1.029826       -28.0230 
  43   2.0000      -1.024790       -27.8860 
  44   2.0000      -1.023865       -27.8608 
  45   2.0000      -1.023076       -27.8393 
  46   2.0000      -1.022778       -27.8312 
  47   2.0000      -1.020732       -27.7755 
  48   2.0000      -1.018902       -27.7257 
  49   2.0000      -1.018439       -27.7131 
  50   2.0000      -1.016777       -27.6679 
  51   2.0000      -1.015023       -27.6202 
  52   2.0000      -1.010171       -27.4882 
  53   2.0000      -1.009647       -27.4739 
  54   2.0000      -1.004675       -27.3386 
  55   2.0000      -1.004246       -27.3269 
  56   2.0000      -1.003319       -27.3017 
  57   2.0000      -1.002366       -27.2758 
  58   2.0000      -1.002352       -27.2754 
  59   2.0000      -1.000021       -27.2120 
  60   2.0000      -0.998321       -27.1657 
  61   2.0000      -0.993367       -27.0309 
  62   2.0000      -0.992441       -27.0057 
  63   2.0000      -0.992192       -26.9989 
  64   2.0000      -0.991035       -26.9674 
  65   2.0000      -0.982262       -26.7287 
  66   2.0000      -0.980704       -26.6863 
  67   2.0000      -0.978229       -26.6190 
  68   2.0000      -0.782526       -21.2936 
  69   2.0000      -0.720443       -19.6043 
  70   2.0000      -0.633009       -17.2250 
  71   2.0000      -0.574627       -15.6364 
  72   2.0000      -0.568590       -15.4721 
  73   2.0000      -0.565038       -15.3755 
  74   2.0000      -0.561446       -15.2777 
  75   2.0000      -0.555302       -15.1105 
  76   2.0000      -0.554014       -15.0755 
  77   2.0000      -0.547649       -14.9023 
  78   2.0000      -0.547008       -14.8849 
  79   2.0000      -0.545823       -14.8526 
  80   2.0000      -0.544463       -14.8156 
  81   2.0000      -0.543154       -14.7800 
  82   2.0000      -0.541458       -14.7338 
  83   2.0000      -0.539869       -14.6906 
  84   2.0000      -0.538859       -14.6631 
  85   2.0000      -0.537356       -14.6222 
  86   2.0000      -0.534238       -14.5374 
  87   2.0000      -0.531251       -14.4561 
  88   2.0000      -0.529392       -14.4055 
  89   2.0000      -0.528265       -14.3748 
  90   2.0000      -0.524998       -14.2859 
  91   2.0000      -0.522298       -14.2125 
  92   2.0000      -0.521164       -14.1816 
  93   2.0000      -0.519205       -14.1283 
  94   2.0000      -0.518797       -14.1172 
  95   2.0000      -0.517456       -14.0807 
  96   2.0000      -0.516448       -14.0533 
  97   2.0000      -0.516261       -14.0482 
  98   2.0000      -0.515245       -14.0205 
  99   2.0000      -0.514606       -14.0032 
 100   2.0000      -0.513812       -13.9815 
 101   2.0000      -0.507037       -13.7972 
 102   2.0000      -0.504646       -13.7321 
 103   2.0000      -0.495877       -13.4935 
 104   2.0000      -0.466492       -12.6939 
 105   2.0000      -0.460936       -12.5427 
 106   2.0000      -0.450900       -12.2696 
 107   2.0000      -0.445959       -12.1352 
 108   2.0000      -0.442262       -12.0346 
 109   2.0000      -0.436304       -11.8724 
 110   2.0000      -0.433970       -11.8089 
 111   2.0000      -0.430359       -11.7107 
 112   2.0000      -0.429106       -11.6766 
 113   2.0000      -0.426867       -11.6156 
 114   2.0000      -0.425098       -11.5675 
 115   2.0000      -0.420654       -11.4466 
 116   2.0000      -0.418167       -11.3789 
 117   2.0000      -0.415765       -11.3135 
 118   2.0000      -0.414442       -11.2775 
 119   2.0000      -0.413684       -11.2569 
 120   2.0000      -0.409933       -11.1548 
 121   2.0000      -0.406503       -11.0615 
 122   2.0000      -0.405544       -11.0354 
 123   2.0000      -0.403972       -10.9926 
 124   2.0000      -0.397695       -10.8218 
 125   2.0000      -0.397264       -10.8101 
 126   2.0000      -0.395551       -10.7635 
 127   2.0000      -0.393356       -10.7038 
 128   2.0000      -0.392687       -10.6856 
 129   2.0000      -0.389459       -10.5977 
 130   2.0000      -0.386804       -10.5255 
 131   2.0000      -0.385823       -10.4988 
 132   2.0000      -0.383985       -10.4488 
 133   2.0000      -0.381345       -10.3769 
 134   2.0000      -0.377639       -10.2761 
 135   2.0000      -0.371884       -10.1195 
 136   2.0000      -0.368986       -10.0406 
 137   2.0000      -0.366144        -9.9633 
 138   2.0000      -0.363090        -9.8802 
 139   2.0000      -0.360925        -9.8213 
 140   2.0000      -0.359100        -9.7716 
 141   2.0000      -0.350257        -9.5310 
 142   2.0000      -0.349563        -9.5121 
 143   2.0000      -0.347006        -9.4425 
 144   2.0000      -0.345135        -9.3916 
 145   2.0000      -0.342242        -9.3129 
 146   2.0000      -0.341395        -9.2898 
 147   2.0000      -0.341210        -9.2848 
 148   2.0000      -0.338447        -9.2096 
 149   2.0000      -0.336749        -9.1634 
 150   2.0000      -0.336237        -9.1495 
 151   2.0000      -0.334538        -9.1032 
 152   2.0000      -0.334237        -9.0951 
 153   2.0000      -0.332675        -9.0526 
 154   2.0000      -0.332093        -9.0367 
 155   2.0000      -0.331207        -9.0126 
 156   2.0000      -0.328475        -8.9383 
 157   2.0000      -0.325841        -8.8666 
 158   2.0000      -0.323759        -8.8099 
 159   2.0000      -0.322580        -8.7779 
 160   2.0000      -0.317663        -8.6440 
 161   2.0000      -0.315334        -8.5807 
 162   2.0000      -0.314876        -8.5682 
 163   2.0000      -0.314041        -8.5455 
 164   2.0000      -0.312336        -8.4991 
 165   2.0000      -0.311802        -8.4846 
 166   2.0000      -0.309995        -8.4354 
 167   2.0000      -0.309323        -8.4171 
 168   2.0000      -0.307505        -8.3676 
 169   2.0000      -0.305874        -8.3232 
 170   2.0000      -0.301961        -8.2168 
 171   2.0000      -0.298879        -8.1329 
 172   2.0000      -0.298416        -8.1203 
 173   2.0000      -0.290693        -7.9102 
 174   2.0000      -0.274484        -7.4691 
 175   0.0000      -0.030164        -0.8208 
 176   0.0000      -0.017108        -0.4655 
 177   0.0000      -0.009105        -0.2478 
 178   0.0000      -0.003387        -0.0922 
 179   0.0000       0.005753         0.1565 
 180   0.0000       0.008412         0.2289 
 181   0.0000       0.012313         0.3350 
 182   0.0000       0.017071         0.4645 
 183   0.0000       0.020505         0.5580 
 184   0.0000       0.028572         0.7775 
 185   0.0000       0.035271         0.9598 
 186   0.0000       0.035750         0.9728 
 187   0.0000       0.039180         1.0661 
 188   0.0000       0.040719         1.1080 
 189   0.0000       0.044129         1.2008 
 190   0.0000       0.052172         1.4197 
 191   0.0000       0.053737         1.4623 
 192   0.0000       0.055435         1.5085 
 193   0.0000       0.059225         1.6116 
 194   0.0000       0.059859         1.6288 
 195   0.0000       0.061903         1.6845 
 196   0.0000       0.064524         1.7558 
 197   0.0000       0.069469         1.8903 
 198   0.0000       0.071002         1.9321 
 199   0.0000       0.075641         2.0583 
 200   0.0000       0.077723         2.1150 
 201   0.0000       0.079274         2.1572 
 202   0.0000       0.083013         2.2589 
 203   0.0000       0.084867         2.3093 
 204   0.0000       0.085135         2.3166 
 205   0.0000       0.086621         2.3571 
 206   0.0000       0.091006         2.4764 
 207   0.0000       0.092134         2.5071 
 208   0.0000       0.093768         2.5516 
 209   0.0000       0.096206         2.6179 
 210   0.0000       0.100323         2.7299 
 211   0.0000       0.100857         2.7445 
 212   0.0000       0.102546         2.7904 
 213   0.0000       0.105403         2.8682 
 214   0.0000       0.106697         2.9034 
 215   0.0000       0.106870         2.9081 
 216   0.0000       0.110920         3.0183 
 217   0.0000       0.111213         3.0262 
 218   0.0000       0.112856         3.0710 
 219   0.0000       0.116276         3.1640 
 220   0.0000       0.118549         3.2259 
 221   0.0000       0.119781         3.2594 
 222   0.0000       0.121387         3.3031 
 223   0.0000       0.121630         3.3097 
 224   0.0000       0.125047         3.4027 
 225   0.0000       0.126479         3.4417 
 226   0.0000       0.127717         3.4754 
 227   0.0000       0.129670         3.5285 
 228   0.0000       0.130482         3.5506 
 229   0.0000       0.131965         3.5909 
 230   0.0000       0.133874         3.6429 
 231   0.0000       0.135458         3.6860 
 232   0.0000       0.136744         3.7210 
 233   0.0000       0.138451         3.7674 
 234   0.0000       0.140243         3.8162 
 235   0.0000       0.141364         3.8467 
 236   0.0000       0.141971         3.8632 
 237   0.0000       0.143690         3.9100 
 238   0.0000       0.145640         3.9631 
 239   0.0000       0.146688         3.9916 
 240   0.0000       0.148216         4.0332 
 241   0.0000       0.149519         4.0686 
 242   0.0000       0.150154         4.0859 
 243   0.0000       0.151671         4.1272 
 244   0.0000       0.153270         4.1707 
 245   0.0000       0.154043         4.1917 
 246   0.0000       0.155446         4.2299 
 247   0.0000       0.156782         4.2663 
 248   0.0000       0.158963         4.3256 
 249   0.0000       0.160077         4.3559 
 250   0.0000       0.162135         4.4119 
 251   0.0000       0.163654         4.4533 
 252   0.0000       0.164477         4.4756 
 253   0.0000       0.167098         4.5470 
 254   0.0000       0.169230         4.6050 
 255   0.0000       0.171274         4.6606 
 256   0.0000       0.171519         4.6673 
 257   0.0000       0.174029         4.7356 
 258   0.0000       0.175465         4.7746 
 259   0.0000       0.176209         4.7949 
 260   0.0000       0.177427         4.8280 
 261   0.0000       0.178546         4.8585 
 262   0.0000       0.179455         4.8832 
 263   0.0000       0.180536         4.9126 
 264   0.0000       0.181802         4.9471 
 265   0.0000       0.184079         5.0090 
 266   0.0000       0.185753         5.0546 
 267   0.0000       0.186829         5.0839 
 268   0.0000       0.187664         5.1066 
 269   0.0000       0.188228         5.1219 
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 1602   0.0000       3.742270       101.8323 
 1603   0.0000       3.745664       101.9247 
 1604   0.0000       3.747902       101.9856 
 1605   0.0000       3.752415       102.1084 
 1606   0.0000       3.753105       102.1272 
 1607   0.0000       3.754048       102.1528 
 1608   0.0000       3.758520       102.2745 
 1609   0.0000       3.762807       102.3912 
 1610   0.0000       3.764888       102.4478 
 1611   0.0000       3.770576       102.6026 
 1612   0.0000       3.773287       102.6764 
 1613   0.0000       3.776488       102.7635 
 1614   0.0000       3.776811       102.7723 
 1615   0.0000       3.778562       102.8199 
 1616   0.0000       3.781630       102.9034 
 1617   0.0000       3.787516       103.0636 
 1618   0.0000       3.789086       103.1063 
 1619   0.0000       3.791540       103.1730 
 1620   0.0000       3.793941       103.2384 
 1621   0.0000       3.795871       103.2909 
 1622   0.0000       3.796636       103.3117 
 1623   0.0000       3.799892       103.4003 
 1624   0.0000       3.800931       103.4286 
 1625   0.0000       3.804348       103.5216 
 1626   0.0000       3.809087       103.6505 
 1627   0.0000       3.809370       103.6582 
 1628   0.0000       3.814310       103.7926 
 1629   0.0000       3.815380       103.8218 
 1630   0.0000       3.818629       103.9102 
 1631   0.0000       3.822938       104.0274 
 1632   0.0000       3.824964       104.0826 
 1633   0.0000       3.826505       104.1245 
 1634   0.0000       3.831003       104.2469 
 1635   0.0000       3.832114       104.2771 
 1636   0.0000       3.835356       104.3653 
 1637   0.0000       3.837042       104.4112 
 1638   0.0000       3.839271       104.4719 
 1639   0.0000       3.845407       104.6388 
 1640   0.0000       3.846616       104.6717 
 1641   0.0000       3.848040       104.7105 
 1642   0.0000       3.850793       104.7854 
 1643   0.0000       3.853217       104.8514 
 1644   0.0000       3.855058       104.9015 
 1645   0.0000       3.858388       104.9921 
 1646   0.0000       3.859797       105.0304 
 1647   0.0000       3.861605       105.0796 
 1648   0.0000       3.864557       105.1599 
 1649   0.0000       3.865192       105.1772 
 1650   0.0000       3.868619       105.2705 
 1651   0.0000       3.870182       105.3130 
 1652   0.0000       3.870782       105.3293 
 1653   0.0000       3.874303       105.4251 
 1654   0.0000       3.878093       105.5283 
 1655   0.0000       3.884783       105.7103 
 1656   0.0000       3.885925       105.7414 
 1657   0.0000       3.886565       105.7588 
 1658   0.0000       3.892003       105.9068 
 1659   0.0000       3.894266       105.9684 
 1660   0.0000       3.894841       105.9840 
 1661   0.0000       3.898542       106.0847 
 1662   0.0000       3.902569       106.1943 
 1663   0.0000       3.904555       106.2484 
 1664   0.0000       3.906254       106.2946 
 1665   0.0000       3.908963       106.3683 
 1666   0.0000       3.913597       106.4944 
 1667   0.0000       3.914371       106.5155 
 1668   0.0000       3.916253       106.5667 
 1669   0.0000       3.918712       106.6336 
 1670   0.0000       3.921517       106.7099 
 1671   0.0000       3.922326       106.7319 
 1672   0.0000       3.926066       106.8337 
 1673   0.0000       3.927440       106.8711 
 1674   0.0000       3.930194       106.9460 
 1675   0.0000       3.935207       107.0824 
 1676   0.0000       3.935728       107.0966 
 1677   0.0000       3.938223       107.1645 
 1678   0.0000       3.940290       107.2207 
 1679   0.0000       3.943668       107.3127 
 1680   0.0000       3.945442       107.3609 
 1681   0.0000       3.948450       107.4428 
 1682   0.0000       3.950357       107.4947 
 1683   0.0000       3.951996       107.5393 
 1684   0.0000       3.955629       107.6381 
 1685   0.0000       3.956532       107.6627 
 1686   0.0000       3.962031       107.8123 
 1687   0.0000       3.964176       107.8707 
 1688   0.0000       3.965022       107.8937 
 1689   0.0000       3.968504       107.9885 
 1690   0.0000       3.972104       108.0864 
 1691   0.0000       3.972591       108.0997 
 1692   0.0000       3.974410       108.1492 
 1693   0.0000       3.976815       108.2146 
 1694   0.0000       3.979319       108.2828 
 1695   0.0000       3.980033       108.3022 
 1696   0.0000       3.984502       108.4238 
 1697   0.0000       3.985467       108.4501 
 1698   0.0000       3.988364       108.5289 
 1699   0.0000       3.991190       108.6058 
 1700   0.0000       3.992388       108.6384 
 1701   0.0000       3.994001       108.6823 
 1702   0.0000       3.996627       108.7537 
 1703   0.0000       3.998872       108.8148 
 1704   0.0000       3.999723       108.8380 
 1705   0.0000       4.000555       108.8606 
 1706   0.0000       4.004722       108.9740 
 1707   0.0000       4.007389       109.0466 
 1708   0.0000       4.008353       109.0728 
 1709   0.0000       4.011092       109.1474 
 1710   0.0000       4.011603       109.1613 
 1711   0.0000       4.013277       109.2068 
 1712   0.0000       4.016116       109.2841 
 1713   0.0000       4.018305       109.3436 
 1714   0.0000       4.020420       109.4012 
 1715   0.0000       4.023181       109.4763 
 1716   0.0000       4.024762       109.5193 
 1717   0.0000       4.025896       109.5502 
 1718   0.0000       4.028228       109.6137 
 1719   0.0000       4.028398       109.6183 
 1720   0.0000       4.031496       109.7026 
 1721   0.0000       4.033342       109.7528 
 1722   0.0000       4.034622       109.7876 
 1723   0.0000       4.037090       109.8548 
 1724   0.0000       4.040010       109.9343 
 1725   0.0000       4.041099       109.9639 
 1726   0.0000       4.042814       110.0106 
 1727   0.0000       4.045899       110.0945 
 1728   0.0000       4.048247       110.1584 
 1729   0.0000       4.049572       110.1944 
 1730   0.0000       4.050845       110.2291 
 1731   0.0000       4.052280       110.2681 
 1732   0.0000       4.054654       110.3327 
 1733   0.0000       4.056878       110.3933 
 1734   0.0000       4.057633       110.4138 
 1735   0.0000       4.058603       110.4402 
 1736   0.0000       4.065899       110.6387 
 1737   0.0000       4.066478       110.6545 
 1738   0.0000       4.068031       110.6967 
 1739   0.0000       4.071763       110.7983 
 1740   0.0000       4.073407       110.8430 
 1741   0.0000       4.073434       110.8438 
 1742   0.0000       4.075885       110.9105 
 1743   0.0000       4.078581       110.9838 
 1744   0.0000       4.080136       111.0261 
 1745   0.0000       4.080735       111.0424 
 1746   0.0000       4.082137       111.0806 
 1747   0.0000       4.085313       111.1670 
 1748   0.0000       4.086224       111.1918 
 1749   0.0000       4.090305       111.3029 
 1750   0.0000       4.091135       111.3254 
 1751   0.0000       4.094238       111.4099 
 1752   0.0000       4.095687       111.4493 
 1753   0.0000       4.098822       111.5346 
 1754   0.0000       4.099530       111.5539 
 1755   0.0000       4.100266       111.5739 
 1756   0.0000       4.101650       111.6116 
 1757   0.0000       4.103183       111.6533 
 1758   0.0000       4.105536       111.7173 
 1759   0.0000       4.109395       111.8223 
 1760   0.0000       4.112443       111.9053 
 1761   0.0000       4.116787       112.0235 
 1762   0.0000       4.120151       112.1150 
 1763   0.0000       4.121684       112.1567 
 1764   0.0000       4.122909       112.1901 
 1765   0.0000       4.125085       112.2493 
 1766   0.0000       4.127230       112.3076 
 1767   0.0000       4.128799       112.3503 
 1768   0.0000       4.130141       112.3869 
 1769   0.0000       4.131836       112.4330 
 1770   0.0000       4.134099       112.4945 
 1771   0.0000       4.135311       112.5275 
 1772   0.0000       4.138869       112.6244 
 1773   0.0000       4.139599       112.6442 
 1774   0.0000       4.142788       112.7310 
 1775   0.0000       4.144609       112.7805 
 1776   0.0000       4.149004       112.9001 
 1777   0.0000       4.150542       112.9420 
 1778   0.0000       4.152745       113.0019 
 1779   0.0000       4.155551       113.0783 
 1780   0.0000       4.157507       113.1315 
 1781   0.0000       4.158468       113.1577 
 1782   0.0000       4.160517       113.2134 
 1783   0.0000       4.161255       113.2335 
 1784   0.0000       4.165101       113.3382 
 1785   0.0000       4.167490       113.4032 
 1786   0.0000       4.170821       113.4938 
 1787   0.0000       4.174091       113.5828 
 1788   0.0000       4.176253       113.6416 
 1789   0.0000       4.180506       113.7573 
 1790   0.0000       4.182058       113.7996 
 1791   0.0000       4.184992       113.8794 
 1792   0.0000       4.187648       113.9517 
 1793   0.0000       4.189010       113.9888 
 1794   0.0000       4.189764       114.0093 
 1795   0.0000       4.190876       114.0395 
 1796   0.0000       4.197243       114.2128 
 1797   0.0000       4.198994       114.2604 
 1798   0.0000       4.203111       114.3725 
 1799   0.0000       4.203470       114.3822 
 1800   0.0000       4.206001       114.4511 
 1801   0.0000       4.206767       114.4720 
 1802   0.0000       4.209513       114.5467 
 1803   0.0000       4.211808       114.6091 
 1804   0.0000       4.214686       114.6874 
 1805   0.0000       4.216666       114.7413 
 1806   0.0000       4.220733       114.8520 
 1807   0.0000       4.221183       114.8642 
 1808   0.0000       4.222798       114.9082 
 1809   0.0000       4.225934       114.9935 
 1810   0.0000       4.230276       115.1116 
 1811   0.0000       4.233048       115.1871 
 1812   0.0000       4.234367       115.2230 
 1813   0.0000       4.239651       115.3668 
 1814   0.0000       4.242846       115.4537 
 1815   0.0000       4.246172       115.5442 
 1816   0.0000       4.247613       115.5834 
 1817   0.0000       4.250196       115.6537 
 1818   0.0000       4.261678       115.9662 
 1819   0.0000       4.264372       116.0395 
 1820   0.0000       4.264795       116.0510 
 1821   0.0000       4.268779       116.1594 
 1822   0.0000       4.270239       116.1991 
 1823   0.0000       4.272894       116.2714 
 1824   0.0000       4.274253       116.3083 
 1825   0.0000       4.276655       116.3737 
 1826   0.0000       4.279103       116.4403 
 1827   0.0000       4.281822       116.5143 
 1828   0.0000       4.286863       116.6515 
 1829   0.0000       4.287867       116.6788 
 1830   0.0000       4.293410       116.8296 
 1831   0.0000       4.295379       116.8832 
 1832   0.0000       4.296073       116.9021 
 1833   0.0000       4.304105       117.1206 
 1834   0.0000       4.306689       117.1910 
 1835   0.0000       4.310050       117.2824 
 1836   0.0000       4.314158       117.3942 
 1837   0.0000       4.317740       117.4917 
 1838   0.0000       4.322874       117.6314 
 1839   0.0000       4.325440       117.7012 
 1840   0.0000       4.331034       117.8534 
 1841   0.0000       4.332623       117.8967 
 1842   0.0000       4.335688       117.9801 
 1843   0.0000       4.338685       118.0616 
 1844   0.0000       4.340630       118.1145 
 1845   0.0000       4.343270       118.1864 
 1846   0.0000       4.349579       118.3581 
 1847   0.0000       4.353647       118.4688 
 1848   0.0000       4.357488       118.5733 
 1849   0.0000       4.362707       118.7153 
 1850   0.0000       4.364570       118.7660 
 1851   0.0000       4.368527       118.8737 
 1852   0.0000       4.371726       118.9607 
 1853   0.0000       4.376468       119.0897 
 1854   0.0000       4.379388       119.1692 
 1855   0.0000       4.385147       119.3259 
 1856   0.0000       4.385385       119.3324 
 1857   0.0000       4.389477       119.4437 
 1858   0.0000       4.395054       119.5955 
 1859   0.0000       4.401927       119.7825 
 1860   0.0000       4.405449       119.8784 
 1861   0.0000       4.409014       119.9754 
 1862   0.0000       4.410633       120.0194 
 1863   0.0000       4.415866       120.1618 
 1864   0.0000       4.419662       120.2651 
 1865   0.0000       4.423179       120.3608 
 1866   0.0000       4.427508       120.4786 
 1867   0.0000       4.433869       120.6517 
 1868   0.0000       4.439063       120.7930 
 1869   0.0000       4.441126       120.8492 
 1870   0.0000       4.449670       121.0817 
 1871   0.0000       4.453960       121.1984 
 1872   0.0000       4.455742       121.2469 
 1873   0.0000       4.457673       121.2995 
 1874   0.0000       4.465680       121.5173 
 1875   0.0000       4.470798       121.6566 
 1876   0.0000       4.474607       121.7602 
 1877   0.0000       4.479974       121.9063 
 1878   0.0000       4.481161       121.9386 
 1879   0.0000       4.491609       122.2229 
 1880   0.0000       4.496285       122.3501 
 1881   0.0000       4.502224       122.5117 
 1882   0.0000       4.503981       122.5596 
 1883   0.0000       4.507258       122.6487 
 1884   0.0000       4.510949       122.7492 
 1885   0.0000       4.512737       122.7978 
 1886   0.0000       4.520256       123.0024 
 1887   0.0000       4.527246       123.1926 
 1888   0.0000       4.530364       123.2775 
 1889   0.0000       4.532099       123.3247 
 1890   0.0000       4.540504       123.5534 
 1891   0.0000       4.543201       123.6268 
 1892   0.0000       4.545987       123.7026 
 1893   0.0000       4.546602       123.7193 
 1894   0.0000       4.560573       124.0995 
 1895   0.0000       4.564157       124.1970 
 1896   0.0000       4.570688       124.3747 
 1897   0.0000       4.579483       124.6141 
 1898   0.0000       4.583894       124.7341 
 1899   0.0000       4.586581       124.8072 
 1900   0.0000       4.590752       124.9207 
 1901   0.0000       4.593384       124.9923 
 1902   0.0000       4.599125       125.1486 
 1903   0.0000       4.602836       125.2495 
 1904   0.0000       4.608859       125.4134 
 1905   0.0000       4.613123       125.5295 
 1906   0.0000       4.620079       125.7187 
 1907   0.0000       4.623547       125.8131 
 1908   0.0000       4.630335       125.9978 
 1909   0.0000       4.638901       126.2309 
 1910   0.0000       4.642471       126.3280 
 1911   0.0000       4.644597       126.3859 
 1912   0.0000       4.651099       126.5628 
 1913   0.0000       4.653714       126.6340 
 1914   0.0000       4.660188       126.8102 
 1915   0.0000       4.663512       126.9006 
 1916   0.0000       4.666051       126.9697 
 1917   0.0000       4.667377       127.0058 
 1918   0.0000       4.670950       127.1030 
 1919   0.0000       4.674681       127.2045 
 1920   0.0000       4.678282       127.3025 
 1921   0.0000       4.682559       127.4189 
 1922   0.0000       4.685798       127.5071 
 1923   0.0000       4.689407       127.6052 
 1924   0.0000       4.692294       127.6838 
 1925   0.0000       4.697466       127.8246 
 1926   0.0000       4.700980       127.9202 
 1927   0.0000       4.703307       127.9835 
 1928   0.0000       4.708427       128.1228 
 1929   0.0000       4.709333       128.1475 
 1930   0.0000       4.712716       128.2395 
 1931   0.0000       4.715224       128.3078 
 1932   0.0000       4.720703       128.4569 
 1933   0.0000       4.724682       128.5651 
 1934   0.0000       4.725150       128.5779 
 1935   0.0000       4.727627       128.6453 
 1936   0.0000       4.730987       128.7367 
 1937   0.0000       4.733486       128.8047 
 1938   0.0000       4.735902       128.8704 
 1939   0.0000       4.739063       128.9565 
 1940   0.0000       4.741190       129.0143 
 1941   0.0000       4.743018       129.0641 
 1942   0.0000       4.743651       129.0813 
 1943   0.0000       4.748600       129.2160 
 1944   0.0000       4.750736       129.2741 
 1945   0.0000       4.758578       129.4875 
 1946   0.0000       4.760703       129.5453 
 1947   0.0000       4.763664       129.6259 
 1948   0.0000       4.764434       129.6468 
 1949   0.0000       4.768143       129.7478 
 1950   0.0000       4.769981       129.7978 
 1951   0.0000       4.772976       129.8793 
 1952   0.0000       4.774625       129.9242 
 1953   0.0000       4.777294       129.9968 
 1954   0.0000       4.779400       130.0541 
 1955   0.0000       4.780785       130.0918 
 1956   0.0000       4.783431       130.1638 
 1957   0.0000       4.784666       130.1974 
 1958   0.0000       4.788637       130.3054 
 1959   0.0000       4.792301       130.4051 
 1960   0.0000       4.795523       130.4928 
 1961   0.0000       4.796996       130.5329 
 1962   0.0000       4.799143       130.5913 
 1963   0.0000       4.802442       130.6811 
 1964   0.0000       4.805560       130.7659 
 1965   0.0000       4.807279       130.8127 
 1966   0.0000       4.810957       130.9128 
 1967   0.0000       4.813962       130.9946 
 1968   0.0000       4.816419       131.0614 
 1969   0.0000       4.819759       131.1523 
 1970   0.0000       4.822238       131.2198 
 1971   0.0000       4.823204       131.2460 
 1972   0.0000       4.831802       131.4800 
 1973   0.0000       4.835397       131.5779 
 1974   0.0000       4.838171       131.6533 
 1975   0.0000       4.841840       131.7532 
 1976   0.0000       4.845216       131.8450 
 1977   0.0000       4.848190       131.9259 
 1978   0.0000       4.854069       132.0859 
 1979   0.0000       4.854195       132.0894 
 1980   0.0000       4.859438       132.2320 
 1981   0.0000       4.859727       132.2399 
 1982   0.0000       4.863318       132.3376 
 1983   0.0000       4.866299       132.4187 
 1984   0.0000       4.868156       132.4693 
 1985   0.0000       4.872786       132.5952 
 1986   0.0000       4.876050       132.6841 
 1987   0.0000       4.876703       132.7018 
 1988   0.0000       4.882920       132.8710 
 1989   0.0000       4.884638       132.9178 
 1990   0.0000       4.886193       132.9601 
 1991   0.0000       4.888486       133.0225 
 1992   0.0000       4.890929       133.0889 
 1993   0.0000       4.893642       133.1628 
 1994   0.0000       4.895032       133.2006 
 1995   0.0000       4.897566       133.2695 
 1996   0.0000       4.899407       133.3196 
 1997   0.0000       4.901806       133.3849 
 1998   0.0000       4.902669       133.4084 
 1999   0.0000       4.907965       133.5525 
 2000   0.0000       4.911104       133.6379 
 2001   0.0000       4.912703       133.6814 
 2002   0.0000       4.915767       133.7648 
 2003   0.0000       4.922077       133.9365 
 2004   0.0000       4.923498       133.9752 
 2005   0.0000       4.924499       134.0024 
 2006   0.0000       4.926007       134.0435 
 2007   0.0000       4.931961       134.2055 
 2008   0.0000       4.933121       134.2370 
 2009   0.0000       4.935583       134.3041 
 2010   0.0000       4.939233       134.4034 
 2011   0.0000       4.941828       134.4740 
 2012   0.0000       4.943078       134.5080 
 2013   0.0000       4.946795       134.6091 
 2014   0.0000       4.952450       134.7630 
 2015   0.0000       4.958324       134.9229 
 2016   0.0000       4.961291       135.0036 
 2017   0.0000       4.967989       135.1859 
 2018   0.0000       4.968474       135.1991 
 2019   0.0000       4.973312       135.3307 
 2020   0.0000       4.978097       135.4609 
 2021   0.0000       4.978937       135.4838 
 2022   0.0000       4.981993       135.5669 
 2023   0.0000       4.984347       135.6310 
 2024   0.0000       4.990378       135.7951 
 2025   0.0000       4.991549       135.8270 
 2026   0.0000       4.998663       136.0205 
 2027   0.0000       5.005514       136.2070 
 2028   0.0000       5.007551       136.2624 
 2029   0.0000       5.011425       136.3678 
 2030   0.0000       5.014569       136.4534 
 2031   0.0000       5.015846       136.4881 
 2032   0.0000       5.020179       136.6060 
 2033   0.0000       5.023334       136.6919 
 2034   0.0000       5.024951       136.7359 
 2035   0.0000       5.026501       136.7781 
 2036   0.0000       5.030012       136.8736 
 2037   0.0000       5.040195       137.1507 
 2038   0.0000       5.044808       137.2762 
 2039   0.0000       5.046177       137.3135 
 2040   0.0000       5.051458       137.4572 
 2041   0.0000       5.053187       137.5042 
 2042   0.0000       5.056398       137.5916 
 2043   0.0000       5.060393       137.7003 
 2044   0.0000       5.067448       137.8923 
 2045   0.0000       5.068884       137.9313 
 2046   0.0000       5.071705       138.0081 
 2047   0.0000       5.075198       138.1031 
 2048   0.0000       5.076513       138.1389 
 2049   0.0000       5.079672       138.2249 
 2050   0.0000       5.088832       138.4742 
 2051   0.0000       5.091292       138.5411 
 2052   0.0000       5.092715       138.5798 
 2053   0.0000       5.101560       138.8205 
 2054   0.0000       5.107376       138.9788 
 2055   0.0000       5.108171       139.0004 
 2056   0.0000       5.113074       139.1338 
 2057   0.0000       5.114875       139.1828 
 2058   0.0000       5.120062       139.3240 
 2059   0.0000       5.123683       139.4225 
 2060   0.0000       5.127712       139.5321 
 2061   0.0000       5.130770       139.6154 
 2062   0.0000       5.139917       139.8643 
 2063   0.0000       5.147338       140.0662 
 2064   0.0000       5.151726       140.1856 
 2065   0.0000       5.153407       140.2313 
 2066   0.0000       5.159364       140.3934 
 2067   0.0000       5.164475       140.5325 
 2068   0.0000       5.166456       140.5864 
 2069   0.0000       5.172224       140.7434 
 2070   0.0000       5.173944       140.7902 
 2071   0.0000       5.178418       140.9119 
 2072   0.0000       5.181478       140.9952 
 2073   0.0000       5.185217       141.0969 
 2074   0.0000       5.190605       141.2435 
 2075   0.0000       5.197537       141.4322 
 2076   0.0000       5.197977       141.4442 
 2077   0.0000       5.201752       141.5469 
 2078   0.0000       5.207840       141.7125 
 2079   0.0000       5.210676       141.7897 
 2080   0.0000       5.219397       142.0270 
 2081   0.0000       5.223697       142.1440 
 2082   0.0000       5.226714       142.2261 
 2083   0.0000       5.232933       142.3953 
 2084   0.0000       5.237919       142.5310 
 2085   0.0000       5.241255       142.6218 
 2086   0.0000       5.248142       142.8092 
 2087   0.0000       5.252735       142.9342 
 2088   0.0000       5.257516       143.0643 
 2089   0.0000       5.267511       143.3363 
 2090   0.0000       5.273489       143.4989 
 2091   0.0000       5.277122       143.5978 
 2092   0.0000       5.282980       143.7572 
 2093   0.0000       5.292554       144.0177 
 2094   0.0000       5.301952       144.2735 
 2095   0.0000       5.307590       144.4269 
 2096   0.0000       5.312969       144.5732 
 2097   0.0000       5.330296       145.0447 
 2098   0.0000       5.339127       145.2850 
 2099   0.0000       5.348540       145.5412 
 2100   0.0000       5.353048       145.6639 
 2101   0.0000       5.357938       145.7969 
 2102   0.0000       5.362586       145.9234 
 2103   0.0000       5.376642       146.3059 
 2104   0.0000       5.380786       146.4186 
 2105   0.0000       5.384185       146.5111 
 2106   0.0000       5.389145       146.6461 
 2107   0.0000       5.392844       146.7467 
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 2110   0.0000       5.420870       147.5094 
 2111   0.0000       5.431576       147.8007 
 2112   0.0000       5.434344       147.8760 
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 2114   0.0000       5.445792       148.1875 
 2115   0.0000       5.448030       148.2484 
 2116   0.0000       5.451670       148.3475 
 2117   0.0000       5.458542       148.5345 
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 2119   0.0000       5.465226       148.7164 
 2120   0.0000       5.479865       149.1147 
 2121   0.0000       5.496152       149.5579 
 2122   0.0000       5.498134       149.6118 
 2123   0.0000       5.507019       149.8536 
 2124   0.0000       5.514468       150.0563 
 2125   0.0000       5.520068       150.2087 
 2126   0.0000       5.528402       150.4355 
 2127   0.0000       5.538461       150.7092 
 2128   0.0000       5.549484       151.0091 
 2129   0.0000       5.554514       151.1460 
 2130   0.0000       5.568337       151.5222 
 2131   0.0000       5.577056       151.7594 
 2132   0.0000       5.590199       152.1170 
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 2135   0.0000       5.631225       153.2334 
 2136   0.0000       5.646443       153.6475 
 2137   0.0000       5.653483       153.8391 
 2138   0.0000       5.662824       154.0933 
 2139   0.0000       5.669003       154.2614 
 2140   0.0000       5.682956       154.6411 
 2141   0.0000       5.704398       155.2246 
 2142   0.0000       5.707676       155.3138 
 2143   0.0000       5.712532       155.4459 
 2144   0.0000       5.714133       155.4895 
 2145   0.0000       5.719657       155.6398 
 2146   0.0000       5.720586       155.6650 
 2147   0.0000       5.724349       155.7675 
 2148   0.0000       5.727781       155.8608 
 2149   0.0000       5.738175       156.1437 
 2150   0.0000       5.745497       156.3429 
 2151   0.0000       5.753953       156.5730 
 2152   0.0000       5.758223       156.6892 
 2153   0.0000       5.778037       157.2284 
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 2155   0.0000       5.798365       157.7815 
 2156   0.0000       5.803445       157.9198 
 2157   0.0000       5.818714       158.3353 
 2158   0.0000       5.832133       158.7004 
 2159   0.0000       5.839288       158.8951 
 2160   0.0000       5.847592       159.1211 
 2161   0.0000       5.851969       159.2402 
 2162   0.0000       5.861807       159.5079 
 2163   0.0000       5.863562       159.5556 
 2164   0.0000       5.879730       159.9956 
 2165   0.0000       5.887252       160.2003 
 2166   0.0000       5.910458       160.8317 
 2167   0.0000       5.919005       161.0643 
 2168   0.0000       5.923438       161.1849 
 2169   0.0000       5.925994       161.2545 
 2170   0.0000       5.959553       162.1677 
 2171   0.0000       5.964090       162.2911 
 2172   0.0000       5.984242       162.8395 
 2173   0.0000       5.985451       162.8724 
 2174   0.0000       5.987454       162.9269 
 2175   0.0000       5.998466       163.2266 
 2176   0.0000       6.012625       163.6119 
 2177   0.0000       6.015194       163.6818 
 2178   0.0000       6.018059       163.7597 
 2179   0.0000       6.019174       163.7901 
 2180   0.0000       6.022958       163.8930 
 2181   0.0000       6.028135       164.0339 
 2182   0.0000       6.030821       164.1070 
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 2184   0.0000       6.035106       164.2236 
 2185   0.0000       6.036093       164.2505 
 2186   0.0000       6.040777       164.3779 
 2187   0.0000       6.045352       164.5024 
 2188   0.0000       6.049585       164.6176 
 2189   0.0000       6.051937       164.6816 
 2190   0.0000       6.055832       164.7876 
 2191   0.0000       6.059822       164.8961 
 2192   0.0000       6.069643       165.1634 
 2193   0.0000       6.071070       165.2022 
 2194   0.0000       6.076610       165.3530 
 2195   0.0000       6.080939       165.4708 
 2196   0.0000       6.083620       165.5437 
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 2198   0.0000       6.090493       165.7307 
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 2200   0.0000       6.094519       165.8403 
 2201   0.0000       6.098006       165.9352 
 2202   0.0000       6.102778       166.0650 
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 2204   0.0000       6.107323       166.1887 
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 2206   0.0000       6.113571       166.3587 
 2207   0.0000       6.116070       166.4267 
 2208   0.0000       6.117904       166.4766 
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 2210   0.0000       6.126723       166.7166 
 2211   0.0000       6.135148       166.9459 
 2212   0.0000       6.138367       167.0335 
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 2224   0.0000       6.204608       168.8360 
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 2246   0.0000       6.333734       172.3497 
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 2292   0.0000       6.584467       179.1725 
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 2307   0.0000       6.625760       180.2961 
 2308   0.0000       6.630084       180.4138 
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 2424   0.0000       6.896648       187.6673 
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 2451   0.0000       6.980817       189.9577 
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 2453   0.0000       6.989229       190.1866 
 2454   0.0000       6.993398       190.3000 
 2455   0.0000       6.996283       190.3785 
 2456   0.0000       7.000221       190.4857 
 2457   0.0000       7.005446       190.6279 
 2458   0.0000       7.008120       190.7006 
 2459   0.0000       7.015351       190.8974 
 2460   0.0000       7.017072       190.9442 
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 2462   0.0000       7.021950       191.0770 
 2463   0.0000       7.029098       191.2715 
 2464   0.0000       7.034825       191.4273 
 2465   0.0000       7.049335       191.8222 
 2466   0.0000       7.056210       192.0092 
 2467   0.0000       7.063018       192.1945 
 2468   0.0000       7.064091       192.2237 
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 2471   0.0000       7.079566       192.6448 
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 2473   0.0000       7.095516       193.0788 
 2474   0.0000       7.100327       193.2097 
 2475   0.0000       7.105750       193.3573 
 2476   0.0000       7.112961       193.5535 
 2477   0.0000       7.123671       193.8449 
 2478   0.0000       7.132709       194.0909 
 2479   0.0000       7.145339       194.4346 
 2480   0.0000       7.157825       194.7743 
 2481   0.0000       7.168685       195.0698 
 2482   0.0000       7.175090       195.2441 
 2483   0.0000       7.185788       195.5352 
 2484   0.0000       7.193636       195.7488 
 2485   0.0000       7.194366       195.7687 
 2486   0.0000       7.202463       195.9890 
 2487   0.0000       7.204430       196.0425 
 2488   0.0000       7.218447       196.4239 
 2489   0.0000       7.224328       196.5840 
 2490   0.0000       7.226040       196.6305 
 2491   0.0000       7.231141       196.7693 
 2492   0.0000       7.233548       196.8349 
 2493   0.0000       7.241514       197.0516 
 2494   0.0000       7.247800       197.2227 
 2495   0.0000       7.251637       197.3271 
 2496   0.0000       7.256934       197.4712 
 2497   0.0000       7.261267       197.5891 
 2498   0.0000       7.272965       197.9074 
 2499   0.0000       7.276107       197.9929 
 2500   0.0000       7.278554       198.0595 
 2501   0.0000       7.287208       198.2950 
 2502   0.0000       7.289963       198.3700 
 2503   0.0000       7.294220       198.4858 
 2504   0.0000       7.300415       198.6544 
 2505   0.0000       7.307723       198.8533 
 2506   0.0000       7.315741       199.0714 
 2507   0.0000       7.316376       199.0887 
 2508   0.0000       7.320367       199.1973 
 2509   0.0000       7.325491       199.3367 
 2510   0.0000       7.328362       199.4149 
 2511   0.0000       7.331173       199.4914 
 2512   0.0000       7.334467       199.5810 
 2513   0.0000       7.339781       199.7256 
 2514   0.0000       7.343033       199.8141 
 2515   0.0000       7.354927       200.1377 
 2516   0.0000       7.355987       200.1666 
 2517   0.0000       7.363632       200.3746 
 2518   0.0000       7.365353       200.4215 
 2519   0.0000       7.367305       200.4746 
 2520   0.0000       7.368024       200.4941 
 2521   0.0000       7.370442       200.5599 
 2522   0.0000       7.378000       200.7656 
 2523   0.0000       7.379426       200.8044 
 2524   0.0000       7.387909       201.0352 
 2525   0.0000       7.392741       201.1667 
 2526   0.0000       7.396431       201.2671 
 2527   0.0000       7.399832       201.3597 
 2528   0.0000       7.414626       201.7622 
 2529   0.0000       7.416814       201.8218 
 2530   0.0000       7.421032       201.9366 
 2531   0.0000       7.430074       202.1826 
 2532   0.0000       7.433394       202.2729 
 2533   0.0000       7.445860       202.6121 
 2534   0.0000       7.447338       202.6524 
 2535   0.0000       7.460583       203.0128 
 2536   0.0000       7.467129       203.1909 
 2537   0.0000       7.468027       203.2153 
 2538   0.0000       7.469726       203.2616 
 2539   0.0000       7.471992       203.3232 
 2540   0.0000       7.473041       203.3518 
 2541   0.0000       7.491752       203.8609 
 2542   0.0000       7.493336       203.9040 
 2543   0.0000       7.498785       204.0523 
 2544   0.0000       7.499942       204.0838 
 2545   0.0000       7.501776       204.1337 
 2546   0.0000       7.511168       204.3893 
 2547   0.0000       7.520985       204.6564 
 2548   0.0000       7.527461       204.8326 
 2549   0.0000       7.531831       204.9515 
 2550   0.0000       7.536320       205.0737 
 2551   0.0000       7.542954       205.2542 
 2552   0.0000       7.547767       205.3852 
 2553   0.0000       7.553173       205.5323 
 2554   0.0000       7.560547       205.7329 
 2555   0.0000       7.575738       206.1463 
 2556   0.0000       7.588470       206.4928 
 2557   0.0000       7.597182       206.7298 
 2558   0.0000       7.605982       206.9693 
 2559   0.0000       7.629011       207.5959 
 2560   0.0000       7.639964       207.8940 
 2561   0.0000       7.644611       208.0204 
 2562   0.0000       7.673023       208.7936 
 2563   0.0000       7.683019       209.0656 
 2564   0.0000       7.696779       209.4400 
 2565   0.0000       7.700923       209.5528 
 2566   0.0000       7.758069       211.1078 
 2567   0.0000       7.808802       212.4883 
 2568   0.0000       8.017221       218.1597 
 2569   0.0000       8.043430       218.8729 
 2570   0.0000       8.053214       219.1391 
 2571   0.0000       8.064286       219.4404 
 2572   0.0000       8.068529       219.5558 
 2573   0.0000       8.113634       220.7832 
 2574   0.0000       8.117234       220.8812 
 2575   0.0000       8.119633       220.9464 
 2576   0.0000       8.120609       220.9730 
 2577   0.0000       8.133509       221.3240 
 2578   0.0000       8.139924       221.4986 
 2579   0.0000       8.144129       221.6130 
 2580   0.0000       8.152774       221.8483 
 2581   0.0000       8.159435       222.0295 
 2582   0.0000       8.188849       222.8299 
 2583   0.0000       8.205105       223.2723 
 2584   0.0000       8.217029       223.5967 
 2585   0.0000       8.218668       223.6413 
 2586   0.0000       8.261705       224.8124 
 2587   0.0000       8.275150       225.1783 
 2588   0.0000       8.293533       225.6785 
 2589   0.0000       8.306194       226.0230 
 2590   0.0000       8.308081       226.0744 
 2591   0.0000       8.331074       226.7000 
 2592   0.0000       8.347280       227.1410 
 2593   0.0000       8.379207       228.0098 
 2594   0.0000       8.381032       228.0595 
 2595   0.0000       8.413683       228.9480 
 2596   0.0000       8.419781       229.1139 
 2597   0.0000       8.424524       229.2430 
 2598   0.0000       8.432223       229.4524 
 2599   0.0000       8.467813       230.4209 
 2600   0.0000      12.939542       352.1028 
 2601   0.0000      12.946791       352.3001 
 2602   0.0000      12.958828       352.6276 
 2603   0.0000      13.086222       356.0942 
 2604   0.0000      13.171344       358.4105 
 2605   0.0000      13.219041       359.7084 
 2606   0.0000      13.258551       360.7835 
 2607   0.0000      13.325619       362.6085 
 2608   0.0000      13.436649       365.6298 
 2609   0.0000      13.452711       366.0669 
 2610   0.0000      13.473494       366.6324 
 2611   0.0000      13.490733       367.1015 
 2612   0.0000      13.639119       371.1393 
 2613   0.0000      13.679881       372.2485 
 2614   0.0000      13.725876       373.5001 
 2615   0.0000      13.785634       375.1262 
 2616   0.0000      13.854603       377.0029 
 2617   0.0000      13.928011       379.0004 
 2618   0.0000      14.053511       382.4155 
 2619   0.0000      14.177471       385.7886 
 2620   0.0000      14.305057       389.2604 
 2621   0.0000      14.309526       389.3820 
 2622   0.0000      14.350969       390.5097 
 2623   0.0000      14.425279       392.5318 
 2624   0.0000      14.538476       395.6120 
 2625   0.0000      14.595732       397.1701 
 2626   0.0000      14.737368       401.0242 
 2627   0.0000      15.006415       408.3453 
 2628   0.0000      15.180324       413.0776 
 2629   0.0000      15.282540       415.8591 
 2630   0.0000      15.411232       419.3609 
 2631   0.0000      15.471176       420.9921 
 2632   0.0000      15.664751       426.2595 
 2633   0.0000      15.833493       430.8512 
 2634   0.0000      16.202465       440.8915 
 2635   0.0000      16.766888       456.2502 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.292832
   1 H :    0.222744
   2 H :    0.152391
   3 C :   -0.157287
   4 H :    0.106891
   5 H :    0.182152
   6 C :    0.065932
   7 H :    0.071834
   8 H :    0.112126
   9 C :   -0.403733
  10 H :    0.162949
  11 H :    0.147169
  12 O :   -0.337547
  13 H :    0.148198
  14 O :   -0.337804
  15 H :    0.235097
  16 O :   -0.470216
  17 H :    0.220355
  18 H :    0.219320
  19 O :   -0.600235
  20 H :    0.240708
  21 H :    0.309831
  22 O :   -0.555366
  23 H :    0.257405
  24 H :    0.259107
  25 O :   -0.696598
  26 H :    0.344754
  27 H :    0.268686
  28 O :   -0.545105
  29 H :    0.211973
  30 H :    0.332527
  31 O :   -0.573558
  32 H :    0.255890
  33 H :    0.327242
  34 O :   -0.569591
  35 H :    0.266511
  36 H :    0.325345
  37 O :   -0.734274
  38 H :    0.352600
  39 H :    0.348323
  40 O :   -0.543515
  41 H :    0.287129
  42 H :    0.247528
  43 O :   -0.532084
  44 H :    0.318845
  45 H :    0.255890
  46 O :   -0.594019
  47 H :    0.306888
  48 H :    0.317422
  49 O :   -0.596699
  50 H :    0.251989
  51 H :    0.337101
  52 O :   -0.545164
  53 H :    0.296108
  54 H :    0.325739
  55 O :   -0.620289
  56 H :    0.319085
  57 H :    0.307005
  58 O :   -0.570856
  59 H :    0.280456
  60 H :    0.305709
  61 O :   -0.619788
  62 H :    0.295475
  63 H :    0.353724
  64 O :   -0.575557
  65 H :    0.310350
  66 H :    0.256943
  67 O :   -0.647091
  68 H :    0.335814
  69 H :    0.318400
  70 O :   -0.516172
  71 H :    0.262002
  72 H :    0.285094
  73 O :   -0.583438
  74 H :    0.250659
  75 H :    0.319256
  76 O :   -0.425439
  77 H :    0.267843
  78 H :    0.199568
  79 O :   -0.541351
  80 H :    0.286631
  81 H :    0.310928
  82 O :   -0.669378
  83 H :    0.290592
  84 H :    0.312541
  85 O :   -0.552563
  86 H :    0.248003
  87 H :    0.295465
  88 O :   -0.526828
  89 H :    0.259502
  90 H :    0.292189
  91 O :   -0.656527
  92 H :    0.309059
  93 H :    0.284155
  94 O :   -0.631585
  95 H :    0.296006
  96 H :    0.311725
  97 O :   -0.549732
  98 H :    0.224635
  99 H :    0.297354
 100 O :   -0.568906
 101 H :    0.275516
 102 H :    0.269106
 103 O :   -0.469824
 104 H :    0.221039
 105 H :    0.266420
 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
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.509937
   1 H :    0.117648
   2 H :    0.134274
   3 C :   -0.366090
   4 H :    0.193365
   5 H :    0.162494
   6 C :   -0.435919
   7 H :    0.216466
   8 H :    0.164916
   9 C :   -0.614704
  10 H :    0.133293
  11 H :    0.168243
  12 O :    0.307881
  13 H :   -0.044232
  14 O :    0.267343
  15 H :   -0.058844
  16 O :    0.268589
  17 H :   -0.132980
  18 H :   -0.099745
  19 O :    0.229697
  20 H :   -0.209147
  21 H :   -0.040149
  22 O :    0.260936
  23 H :   -0.188043
  24 H :   -0.141210
  25 O :    0.217104
  26 H :   -0.102688
  27 H :   -0.150874
  28 O :    0.356146
  29 H :   -0.184669
  30 H :   -0.072900
  31 O :    0.271722
  32 H :   -0.083963
  33 H :   -0.145786
  34 O :    0.197906
  35 H :   -0.092240
  36 H :   -0.026282
  37 O :    0.125847
  38 H :   -0.190344
  39 H :   -0.108933
  40 O :    0.187617
  41 H :   -0.161013
  42 H :   -0.099488
  43 O :    0.209930
  44 H :   -0.025094
  45 H :   -0.054635
  46 O :    0.202375
  47 H :   -0.002656
  48 H :   -0.100505
  49 O :    0.154469
  50 H :   -0.121417
  51 H :   -0.088450
  52 O :    0.259404
  53 H :   -0.022535
  54 H :   -0.049827
  55 O :    0.136644
  56 H :   -0.047407
  57 H :   -0.119425
  58 O :    0.272688
  59 H :   -0.102361
  60 H :   -0.101748
  61 O :    0.247361
  62 H :   -0.063295
  63 H :   -0.091817
  64 O :    0.184396
  65 H :   -0.060420
  66 H :   -0.171950
  67 O :    0.129470
  68 H :   -0.122839
  69 H :   -0.068666
  70 O :    0.298560
  71 H :   -0.075768
  72 H :   -0.099652
  73 O :    0.216286
  74 H :   -0.137289
  75 H :   -0.075409
  76 O :    0.305182
  77 H :   -0.165037
  78 H :   -0.094282
  79 O :    0.226467
  80 H :   -0.066556
  81 H :   -0.058223
  82 O :    0.103026
  83 H :   -0.206791
  84 H :   -0.095872
  85 O :    0.161258
  86 H :   -0.137628
  87 H :   -0.076344
  88 O :    0.262987
  89 H :   -0.095688
  90 H :   -0.048453
  91 O :    0.171060
  92 H :   -0.186769
  93 H :   -0.080444
  94 O :    0.192462
  95 H :   -0.125664
  96 H :   -0.144393
  97 O :    0.277880
  98 H :   -0.188300
  99 H :   -0.203693
 100 O :    0.204872
 101 H :   -0.085695
 102 H :   -0.131782
 103 O :    0.249715
 104 H :   -0.094379
 105 H :   -0.098640
 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
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.592330  s :     2.592330
      pz      :     0.909160  p :     2.524138
      px      :     0.915525
      py      :     0.699453
      dz2     :     0.172109  d :     0.950931
      dxz     :     0.127491
      dyz     :     0.217780
      dx2y2   :     0.231560
      dxy     :     0.201992
      f0      :     0.055289  f :     0.442538
      f+1     :     0.042055
      f-1     :     0.062911
      f+2     :     0.063950
      f-2     :     0.053448
      f+3     :     0.084307
      f-3     :     0.080577
  1 H s       :     0.689830  s :     0.689830
      pz      :     0.068738  p :     0.161775
      px      :     0.051228
      py      :     0.041809
      dz2     :     0.008388  d :     0.030746
      dxz     :     0.008101
      dyz     :     0.007741
      dx2y2   :     0.003720
      dxy     :     0.002796
  2 H s       :     0.685069  s :     0.685069
      pz      :     0.043945  p :     0.151826
      px      :     0.070851
      py      :     0.037030
      dz2     :     0.003610  d :     0.028831
      dxz     :     0.008853
      dyz     :     0.001327
      dx2y2   :     0.007915
      dxy     :     0.007127
  3 C s       :     2.582101  s :     2.582101
      pz      :     0.886959  p :     2.608894
      px      :     0.850594
      py      :     0.871341
      dz2     :     0.234134  d :     0.841983
      dxz     :     0.214095
      dyz     :     0.140037
      dx2y2   :     0.154439
      dxy     :     0.099277
      f0      :     0.077428  f :     0.333112
      f+1     :     0.072294
      f-1     :     0.040179
      f+2     :     0.051916
      f-2     :     0.046189
      f+3     :     0.021152
      f-3     :     0.023953
  4 H s       :     0.639079  s :     0.639079
      pz      :     0.038758  p :     0.141928
      px      :     0.057598
      py      :     0.045572
      dz2     :     0.003565  d :     0.025628
      dxz     :     0.006218
      dyz     :     0.002318
      dx2y2   :     0.007364
      dxy     :     0.006163
  5 H s       :     0.654506  s :     0.654506
      pz      :     0.038458  p :     0.154647
      px      :     0.041161
      py      :     0.075027
      dz2     :     0.002902  d :     0.028354
      dxz     :     0.000873
      dyz     :     0.008239
      dx2y2   :     0.007542
      dxy     :     0.008799
  6 C s       :     2.575442  s :     2.575442
      pz      :     0.898083  p :     2.610164
      px      :     0.872975
      py      :     0.839106
      dz2     :     0.258975  d :     0.887899
      dxz     :     0.212539
      dyz     :     0.153037
      dx2y2   :     0.167668
      dxy     :     0.095681
      f0      :     0.094786  f :     0.362414
      f+1     :     0.073039
      f-1     :     0.040624
      f+2     :     0.052340
      f-2     :     0.052577
      f+3     :     0.021546
      f-3     :     0.027502
  7 H s       :     0.629012  s :     0.629012
      pz      :     0.031461  p :     0.130722
      px      :     0.031543
      py      :     0.067719
      dz2     :     0.002544  d :     0.023800
      dxz     :     0.000494
      dyz     :     0.007119
      dx2y2   :     0.006567
      dxy     :     0.007076
  8 H s       :     0.650003  s :     0.650003
      pz      :     0.042133  p :     0.155622
      px      :     0.069481
      py      :     0.044007
      dz2     :     0.003698  d :     0.029459
      dxz     :     0.008571
      dyz     :     0.001282
      dx2y2   :     0.008514
      dxy     :     0.007394
  9 C s       :     2.584370  s :     2.584370
      pz      :     0.913063  p :     2.520706
      px      :     0.781685
      py      :     0.825958
      dz2     :     0.207399  d :     1.029296
      dxz     :     0.242060
      dyz     :     0.112861
      dx2y2   :     0.261902
      dxy     :     0.205074
      f0      :     0.073607  f :     0.480332
      f+1     :     0.057413
      f-1     :     0.035915
      f+2     :     0.043911
      f-2     :     0.088447
      f+3     :     0.120653
      f-3     :     0.060386
 10 H s       :     0.681732  s :     0.681732
      pz      :     0.069295  p :     0.155094
      px      :     0.045221
      py      :     0.040578
      dz2     :     0.010466  d :     0.029882
      dxz     :     0.008377
      dyz     :     0.005871
      dx2y2   :     0.002309
      dxy     :     0.002859
 11 H s       :     0.669935  s :     0.669935
      pz      :     0.034193  p :     0.137252
      px      :     0.032030
      py      :     0.071030
      dz2     :     0.002606  d :     0.024570
      dxz     :     0.001309
      dyz     :     0.006903
      dx2y2   :     0.006858
      dxy     :     0.006894
 12 O s       :     3.115636  s :     3.115636
      pz      :     1.377696  p :     4.187002
      px      :     1.336903
      py      :     1.472403
      dz2     :     0.036684  d :     0.316152
      dxz     :     0.092687
      dyz     :     0.035270
      dx2y2   :     0.092098
      dxy     :     0.059412
      f0      :     0.010073  f :     0.073328
      f+1     :     0.010501
      f-1     :     0.005003
      f+2     :     0.005819
      f-2     :     0.012381
      f+3     :     0.017870
      f-3     :     0.011680
 13 H s       :     0.582311  s :     0.582311
      pz      :     0.160736  p :     0.361017
      px      :     0.102669
      py      :     0.097612
      dz2     :     0.034418  d :     0.100904
      dxz     :     0.025428
      dyz     :     0.024887
      dx2y2   :     0.007099
      dxy     :     0.009073
 14 O s       :     3.134563  s :     3.134563
      pz      :     1.451308  p :     4.211991
      px      :     1.424340
      py      :     1.336344
      dz2     :     0.030956  d :     0.318839
      dxz     :     0.036343
      dyz     :     0.078574
      dx2y2   :     0.086683
      dxy     :     0.086283
      f0      :     0.008010  f :     0.067264
      f+1     :     0.003532
      f-1     :     0.007242
      f+2     :     0.014995
      f-2     :     0.004378
      f+3     :     0.017780
      f-3     :     0.011326
 15 H s       :     0.568000  s :     0.568000
      pz      :     0.134137  p :     0.393292
      px      :     0.179073
      py      :     0.080082
      dz2     :     0.025551  d :     0.097553
      dxz     :     0.026324
      dyz     :     0.011509
      dx2y2   :     0.017712
      dxy     :     0.016456
 16 O s       :     3.185275  s :     3.185275
      pz      :     1.467888  p :     4.425616
      px      :     1.594285
      py      :     1.363442
      dz2     :     0.031124  d :     0.101134
      dxz     :     0.016611
      dyz     :     0.016933
      dx2y2   :     0.023691
      dxy     :     0.012775
      f0      :     0.004006  f :     0.019386
      f+1     :     0.002103
      f-1     :     0.005397
      f+2     :     0.001849
      f-2     :     0.000992
      f+3     :     0.002474
      f-3     :     0.002566
 17 H s       :     0.621458  s :     0.621458
      pz      :     0.195826  p :     0.408698
      px      :     0.120345
      py      :     0.092527
      dz2     :     0.035753  d :     0.102825
      dxz     :     0.029889
      dyz     :     0.023829
      dx2y2   :     0.007216
      dxy     :     0.006138
 18 H s       :     0.616584  s :     0.616584
      pz      :     0.099807  p :     0.384388
      px      :     0.115544
      py      :     0.169037
      dz2     :     0.008023  d :     0.098774
      dxz     :     0.003782
      dyz     :     0.030017
      dx2y2   :     0.026654
      dxy     :     0.030299
 19 O s       :     3.184203  s :     3.184203
      pz      :     1.406353  p :     4.446409
      px      :     1.491951
      py      :     1.548105
      dz2     :     0.034171  d :     0.117503
      dxz     :     0.021576
      dyz     :     0.019363
      dx2y2   :     0.014168
      dxy     :     0.028225
      f0      :     0.005812  f :     0.022189
      f+1     :     0.004466
      f-1     :     0.004576
      f+2     :     0.001268
      f-2     :     0.001333
      f+3     :     0.000875
      f-3     :     0.003858
 20 H s       :     0.613576  s :     0.613576
      pz      :     0.100597  p :     0.486185
      px      :     0.235775
      py      :     0.149813
      dz2     :     0.008460  d :     0.109386
      dxz     :     0.023728
      dyz     :     0.010692
      dx2y2   :     0.038881
      dxy     :     0.027624
 21 H s       :     0.599906  s :     0.599906
      pz      :     0.168991  p :     0.350531
      px      :     0.085928
      py      :     0.095612
      dz2     :     0.033253  d :     0.089712
      dxz     :     0.023614
      dyz     :     0.026013
      dx2y2   :     0.003442
      dxy     :     0.003391
 22 O s       :     3.179320  s :     3.179320
      pz      :     1.385101  p :     4.449563
      px      :     1.570306
      py      :     1.494155
      dz2     :     0.011526  d :     0.091262
      dxz     :     0.022514
      dyz     :     0.028317
      dx2y2   :     0.018586
      dxy     :     0.010318
      f0      :     0.002238  f :     0.018920
      f+1     :     0.003553
      f-1     :     0.001908
      f+2     :     0.005407
      f-2     :     0.002443
      f+3     :     0.001202
      f-3     :     0.002168
 23 H s       :     0.614705  s :     0.614705
      pz      :     0.148853  p :     0.469728
      px      :     0.113415
      py      :     0.207460
      dz2     :     0.023124  d :     0.103610
      dxz     :     0.012382
      dyz     :     0.024029
      dx2y2   :     0.020831
      dxy     :     0.023243
 24 H s       :     0.615692  s :     0.615692
      pz      :     0.150828  p :     0.425219
      px      :     0.169282
      py      :     0.105109
      dz2     :     0.028592  d :     0.100299
      dxz     :     0.024373
      dyz     :     0.022035
      dx2y2   :     0.013325
      dxy     :     0.011973
 25 O s       :     3.200783  s :     3.200783
      pz      :     1.305976  p :     4.472008
      px      :     1.506907
      py      :     1.659124
      dz2     :     0.018301  d :     0.090671
      dxz     :     0.044260
      dyz     :     0.007236
      dx2y2   :     0.007877
      dxy     :     0.012996
      f0      :     0.001580  f :     0.019434
      f+1     :     0.008367
      f-1     :     0.001092
      f+2     :     0.005977
      f-2     :     0.000594
      f+3     :     0.000890
      f-3     :     0.000934
 26 H s       :     0.595886  s :     0.595886
      pz      :     0.160382  p :     0.412810
      px      :     0.141503
      py      :     0.110925
      dz2     :     0.024306  d :     0.093992
      dxz     :     0.028331
      dyz     :     0.024386
      dx2y2   :     0.007714
      dxy     :     0.009255
 27 H s       :     0.625561  s :     0.625561
      pz      :     0.127895  p :     0.421999
      px      :     0.172414
      py      :     0.121689
      dz2     :     0.024305  d :     0.103314
      dxz     :     0.024562
      dyz     :     0.017564
      dx2y2   :     0.016335
      dxy     :     0.020548
 28 O s       :     3.134173  s :     3.134173
      pz      :     1.510527  p :     4.359442
      px      :     1.282392
      py      :     1.566523
      dz2     :     0.028698  d :     0.128160
      dxz     :     0.032181
      dyz     :     0.013095
      dx2y2   :     0.024134
      dxy     :     0.030053
      f0      :     0.001958  f :     0.022078
      f+1     :     0.005828
      f-1     :     0.001979
      f+2     :     0.001704
      f-2     :     0.004566
      f+3     :     0.000796
      f-3     :     0.005248
 29 H s       :     0.624063  s :     0.624063
      pz      :     0.146765  p :     0.451882
      px      :     0.149005
      py      :     0.156112
      dz2     :     0.024299  d :     0.108725
      dxz     :     0.022470
      dyz     :     0.016067
      dx2y2   :     0.022358
      dxy     :     0.023530
 30 H s       :     0.588829  s :     0.588829
      pz      :     0.092494  p :     0.393103
      px      :     0.181025
      py      :     0.119584
      dz2     :     0.007996  d :     0.090968
      dxz     :     0.026022
      dyz     :     0.003972
      dx2y2   :     0.023913
      dxy     :     0.029065
 31 O s       :     3.166127  s :     3.166127
      pz      :     1.545212  p :     4.403798
      px      :     1.488060
      py      :     1.370526
      dz2     :     0.019215  d :     0.135733
      dxz     :     0.026778
      dyz     :     0.027321
      dx2y2   :     0.027263
      dxy     :     0.035155
      f0      :     0.001642  f :     0.022621
      f+1     :     0.003229
      f-1     :     0.002279
      f+2     :     0.004052
      f-2     :     0.004370
      f+3     :     0.001035
      f-3     :     0.006013
 32 H s       :     0.612834  s :     0.612834
      pz      :     0.151442  p :     0.375413
      px      :     0.136645
      py      :     0.087325
      dz2     :     0.024754  d :     0.095717
      dxz     :     0.023396
      dyz     :     0.014742
      dx2y2   :     0.019144
      dxy     :     0.013682
 33 H s       :     0.584381  s :     0.584381
      pz      :     0.119144  p :     0.461869
      px      :     0.101936
      py      :     0.240790
      dz2     :     0.010674  d :     0.099536
      dxz     :     0.004245
      dyz     :     0.030879
      dx2y2   :     0.025990
      dxy     :     0.027748
 34 O s       :     3.218977  s :     3.218977
      pz      :     1.463150  p :     4.489102
      px      :     1.504307
      py      :     1.521645
      dz2     :     0.003335  d :     0.076953
      dxz     :     0.024246
      dyz     :     0.020128
      dx2y2   :     0.018389
      dxy     :     0.010856
      f0      :     0.002364  f :     0.017062
      f+1     :     0.001143
      f-1     :     0.001767
      f+2     :     0.005959
      f-2     :     0.001452
      f+3     :     0.002008
      f-3     :     0.002368
 35 H s       :     0.629285  s :     0.629285
      pz      :     0.114317  p :     0.366634
      px      :     0.157503
      py      :     0.094815
      dz2     :     0.021487  d :     0.096320
      dxz     :     0.024765
      dyz     :     0.011502
      dx2y2   :     0.019401
      dxy     :     0.019166
 36 H s       :     0.602424  s :     0.602424
      pz      :     0.113043  p :     0.337512
      px      :     0.080804
      py      :     0.143665
      dz2     :     0.020780  d :     0.086347
      dxz     :     0.011418
      dyz     :     0.023688
      dx2y2   :     0.016167
      dxy     :     0.014293
 37 O s       :     3.223208  s :     3.223208
      pz      :     1.362085  p :     4.538323
      px      :     1.641065
      py      :     1.535173
      dz2     :     0.019377  d :     0.094940
      dxz     :     0.021489
      dyz     :     0.033468
      dx2y2   :     0.014827
      dxy     :     0.005779
      f0      :     0.002602  f :     0.017682
      f+1     :     0.003576
      f-1     :     0.003012
      f+2     :     0.003847
      f-2     :     0.002578
      f+3     :     0.000508
      f-3     :     0.001558
 38 H s       :     0.582794  s :     0.582794
      pz      :     0.247193  p :     0.510878
      px      :     0.151971
      py      :     0.111715
      dz2     :     0.028505  d :     0.096672
      dxz     :     0.027107
      dyz     :     0.025818
      dx2y2   :     0.008013
      dxy     :     0.007231
 39 H s       :     0.592495  s :     0.592495
      pz      :     0.117433  p :     0.424359
      px      :     0.107496
      py      :     0.199431
      dz2     :     0.019285  d :     0.092079
      dxz     :     0.011697
      dyz     :     0.022545
      dx2y2   :     0.018433
      dxy     :     0.020119
 40 O s       :     3.220759  s :     3.220759
      pz      :     1.620228  p :     4.485990
      px      :     1.445145
      py      :     1.420617
      dz2     :     0.017575  d :     0.086644
      dxz     :     0.017950
      dyz     :     0.005775
      dx2y2   :     0.036418
      dxy     :     0.008926
      f0      :     0.001771  f :     0.018991
      f+1     :     0.000873
      f-1     :     0.002627
      f+2     :     0.003243
      f-2     :     0.000369
      f+3     :     0.004732
      f-3     :     0.005376
 41 H s       :     0.598030  s :     0.598030
      pz      :     0.148805  p :     0.465502
      px      :     0.224805
      py      :     0.091892
      dz2     :     0.016571  d :     0.097482
      dxz     :     0.029659
      dyz     :     0.004874
      dx2y2   :     0.021991
      dxy     :     0.024388
 42 H s       :     0.623131  s :     0.623131
      pz      :     0.106583  p :     0.378841
      px      :     0.090434
      py      :     0.181824
      dz2     :     0.008350  d :     0.097516
      dxz     :     0.001313
      dyz     :     0.032554
      dx2y2   :     0.028145
      dxy     :     0.027154
 43 O s       :     3.225144  s :     3.225144
      pz      :     1.314150  p :     4.427159
      px      :     1.500090
      py      :     1.612919
      dz2     :     0.022024  d :     0.114782
      dxz     :     0.033432
      dyz     :     0.023500
      dx2y2   :     0.008426
      dxy     :     0.027399
      f0      :     0.006356  f :     0.022985
      f+1     :     0.003842
      f-1     :     0.002271
      f+2     :     0.001373
      f-2     :     0.005492
      f+3     :     0.000790
      f-3     :     0.002861
 44 H s       :     0.595783  s :     0.595783
      pz      :     0.146539  p :     0.339659
      px      :     0.094728
      py      :     0.098392
      dz2     :     0.026917  d :     0.089652
      dxz     :     0.028681
      dyz     :     0.028924
      dx2y2   :     0.002869
      dxy     :     0.002261
 45 H s       :     0.611374  s :     0.611374
      pz      :     0.085353  p :     0.350565
      px      :     0.142549
      py      :     0.122663
      dz2     :     0.016945  d :     0.092695
      dxz     :     0.017653
      dyz     :     0.011321
      dx2y2   :     0.024441
      dxy     :     0.022335
 46 O s       :     3.230722  s :     3.230722
      pz      :     1.423515  p :     4.463799
      px      :     1.551848
      py      :     1.488436
      dz2     :     0.027256  d :     0.085013
      dxz     :     0.009671
      dyz     :     0.020114
      dx2y2   :     0.004912
      dxy     :     0.023061
      f0      :     0.003903  f :     0.018091
      f+1     :     0.002823
      f-1     :     0.005011
      f+2     :     0.000807
      f-2     :     0.000957
      f+3     :     0.002015
      f-3     :     0.002574
 47 H s       :     0.606568  s :     0.606568
      pz      :     0.152650  p :     0.315889
      px      :     0.079264
      py      :     0.083975
      dz2     :     0.030618  d :     0.080198
      dxz     :     0.019961
      dyz     :     0.021879
      dx2y2   :     0.003737
      dxy     :     0.004003
 48 H s       :     0.620314  s :     0.620314
      pz      :     0.088791  p :     0.379537
      px      :     0.152299
      py      :     0.138447
      dz2     :     0.008490  d :     0.100654
      dxz     :     0.015199
      dyz     :     0.014703
      dx2y2   :     0.036451
      dxy     :     0.025811
 49 O s       :     3.228620  s :     3.228620
      pz      :     1.414219  p :     4.510340
      px      :     1.613471
      py      :     1.482650
      dz2     :     0.037859  d :     0.089542
      dxz     :     0.010556
      dyz     :     0.009360
      dx2y2   :     0.015312
      dxy     :     0.016455
      f0      :     0.005661  f :     0.017029
      f+1     :     0.001863
      f-1     :     0.002679
      f+2     :     0.001248
      f-2     :     0.000567
      f+3     :     0.003804
      f-3     :     0.001208
 50 H s       :     0.637199  s :     0.637199
      pz      :     0.085774  p :     0.385786
      px      :     0.126667
      py      :     0.173345
      dz2     :     0.012149  d :     0.098432
      dxz     :     0.006969
      dyz     :     0.020232
      dx2y2   :     0.031563
      dxy     :     0.027518
 51 H s       :     0.590055  s :     0.590055
      pz      :     0.226235  p :     0.412938
      px      :     0.099741
      py      :     0.086961
      dz2     :     0.032030  d :     0.085456
      dxz     :     0.026116
      dyz     :     0.023670
      dx2y2   :     0.001702
      dxy     :     0.001938
 52 O s       :     3.204914  s :     3.204914
      pz      :     1.358131  p :     4.419098
      px      :     1.451360
      py      :     1.609607
      dz2     :     0.019790  d :     0.093307
      dxz     :     0.026406
      dyz     :     0.016796
      dx2y2   :     0.010517
      dxy     :     0.019797
      f0      :     0.005710  f :     0.023278
      f+1     :     0.001125
      f-1     :     0.004377
      f+2     :     0.002300
      f-2     :     0.005552
      f+3     :     0.000467
      f-3     :     0.003746
 53 H s       :     0.607463  s :     0.607463
      pz      :     0.075108  p :     0.329064
      px      :     0.138675
      py      :     0.115281
      dz2     :     0.013419  d :     0.086008
      dxz     :     0.016591
      dyz     :     0.009044
      dx2y2   :     0.024106
      dxy     :     0.022848
 54 H s       :     0.603786  s :     0.603786
      pz      :     0.155028  p :     0.352762
      px      :     0.083805
      py      :     0.113929
      dz2     :     0.031052  d :     0.093280
      dxz     :     0.024584
      dyz     :     0.030314
      dx2y2   :     0.004042
      dxy     :     0.003288
 55 O s       :     3.240891  s :     3.240891
      pz      :     1.528167  p :     4.540454
      px      :     1.336996
      py      :     1.675291
      dz2     :     0.010349  d :     0.065573
      dxz     :     0.028491
      dyz     :     0.003749
      dx2y2   :     0.014757
      dxy     :     0.008228
      f0      :     0.002553  f :     0.016438
      f+1     :     0.005903
      f-1     :     0.000449
      f+2     :     0.003175
      f-2     :     0.001143
      f+3     :     0.001531
      f-3     :     0.001684
 56 H s       :     0.609574  s :     0.609574
      pz      :     0.152928  p :     0.347820
      px      :     0.093114
      py      :     0.101777
      dz2     :     0.026958  d :     0.090013
      dxz     :     0.022774
      dyz     :     0.019871
      dx2y2   :     0.009352
      dxy     :     0.011058
 57 H s       :     0.624607  s :     0.624607
      pz      :     0.113923  p :     0.399630
      px      :     0.162240
      py      :     0.123467
      dz2     :     0.010396  d :     0.095188
      dxz     :     0.028169
      dyz     :     0.006640
      dx2y2   :     0.023132
      dxy     :     0.026852
 58 O s       :     3.184210  s :     3.184210
      pz      :     1.511714  p :     4.423671
      px      :     1.596029
      py      :     1.315928
      dz2     :     0.004473  d :     0.097667
      dxz     :     0.025651
      dyz     :     0.034583
      dx2y2   :     0.020904
      dxy     :     0.012057
      f0      :     0.002926  f :     0.021764
      f+1     :     0.001286
      f-1     :     0.003287
      f+2     :     0.006999
      f-2     :     0.004048
      f+3     :     0.001160
      f-3     :     0.002058
 59 H s       :     0.605826  s :     0.605826
      pz      :     0.135002  p :     0.402209
      px      :     0.103528
      py      :     0.163679
      dz2     :     0.015844  d :     0.094325
      dxz     :     0.008429
      dyz     :     0.028296
      dx2y2   :     0.017118
      dxy     :     0.024639
 60 H s       :     0.617804  s :     0.617804
      pz      :     0.147424  p :     0.381405
      px      :     0.126855
      py      :     0.107127
      dz2     :     0.024545  d :     0.102539
      dxz     :     0.018569
      dyz     :     0.022808
      dx2y2   :     0.019488
      dxy     :     0.017129
 61 O s       :     3.201035  s :     3.201035
      pz      :     1.516651  p :     4.445521
      px      :     1.291613
      py      :     1.637258
      dz2     :     0.005953  d :     0.088481
      dxz     :     0.034672
      dyz     :     0.021682
      dx2y2   :     0.017304
      dxy     :     0.008869
      f0      :     0.002302  f :     0.017603
      f+1     :     0.002360
      f-1     :     0.001590
      f+2     :     0.005775
      f-2     :     0.002582
      f+3     :     0.000882
      f-3     :     0.002111
 62 H s       :     0.621244  s :     0.621244
      pz      :     0.129810  p :     0.350164
      px      :     0.117538
      py      :     0.102816
      dz2     :     0.018675  d :     0.091886
      dxz     :     0.026707
      dyz     :     0.010505
      dx2y2   :     0.014795
      dxy     :     0.021204
 63 H s       :     0.613847  s :     0.613847
      pz      :     0.122281  p :     0.377550
      px      :     0.130610
      py      :     0.124660
      dz2     :     0.014588  d :     0.100419
      dxz     :     0.027439
      dyz     :     0.010362
      dx2y2   :     0.023053
      dxy     :     0.024977
 64 O s       :     3.205922  s :     3.205922
      pz      :     1.564559  p :     4.517528
      px      :     1.438053
      py      :     1.514917
      dz2     :     0.006596  d :     0.074563
      dxz     :     0.016110
      dyz     :     0.018344
      dx2y2   :     0.013736
      dxy     :     0.019777
      f0      :     0.002492  f :     0.017591
      f+1     :     0.001109
      f-1     :     0.002063
      f+2     :     0.003963
      f-2     :     0.004345
      f+3     :     0.001840
      f-3     :     0.001779
 65 H s       :     0.607087  s :     0.607087
      pz      :     0.114961  p :     0.364727
      px      :     0.152995
      py      :     0.096770
      dz2     :     0.012801  d :     0.088606
      dxz     :     0.024291
      dyz     :     0.009439
      dx2y2   :     0.022954
      dxy     :     0.019122
 66 H s       :     0.635432  s :     0.635432
      pz      :     0.154254  p :     0.426715
      px      :     0.108855
      py      :     0.163607
      dz2     :     0.025429  d :     0.109802
      dxz     :     0.016877
      dyz     :     0.026021
      dx2y2   :     0.024245
      dxy     :     0.017230
 67 O s       :     3.227604  s :     3.227604
      pz      :     1.573900  p :     4.554884
      px      :     1.311127
      py      :     1.669857
      dz2     :     0.004892  d :     0.072380
      dxz     :     0.037168
      dyz     :     0.006467
      dx2y2   :     0.015787
      dxy     :     0.008066
      f0      :     0.002385  f :     0.015663
      f+1     :     0.003099
      f-1     :     0.000324
      f+2     :     0.004793
      f-2     :     0.001815
      f+3     :     0.001623
      f-3     :     0.001623
 68 H s       :     0.606781  s :     0.606781
      pz      :     0.156821  p :     0.424321
      px      :     0.158564
      py      :     0.108936
      dz2     :     0.015896  d :     0.091736
      dxz     :     0.026639
      dyz     :     0.010694
      dx2y2   :     0.017184
      dxy     :     0.021322
 69 H s       :     0.613435  s :     0.613435
      pz      :     0.130871  p :     0.360893
      px      :     0.117899
      py      :     0.112123
      dz2     :     0.017330  d :     0.094338
      dxz     :     0.025537
      dyz     :     0.013190
      dx2y2   :     0.017650
      dxy     :     0.020631
 70 O s       :     3.171750  s :     3.171750
      pz      :     1.426818  p :     4.388647
      px      :     1.521130
      py      :     1.440699
      dz2     :     0.024163  d :     0.119517
      dxz     :     0.029479
      dyz     :     0.017333
      dx2y2   :     0.034700
      dxy     :     0.013841
      f0      :     0.001686  f :     0.021527
      f+1     :     0.006478
      f-1     :     0.002091
      f+2     :     0.004315
      f-2     :     0.001001
      f+3     :     0.001448
      f-3     :     0.004507
 71 H s       :     0.607894  s :     0.607894
      pz      :     0.153060  p :     0.372150
      px      :     0.134147
      py      :     0.084943
      dz2     :     0.030894  d :     0.095724
      dxz     :     0.025638
      dyz     :     0.020150
      dx2y2   :     0.009903
      dxy     :     0.009139
 72 H s       :     0.614434  s :     0.614434
      pz      :     0.095962  p :     0.381256
      px      :     0.104109
      py      :     0.181185
      dz2     :     0.014762  d :     0.103963
      dxz     :     0.004120
      dyz     :     0.027510
      dx2y2   :     0.026281
      dxy     :     0.031289
 73 O s       :     3.190559  s :     3.190559
      pz      :     1.301609  p :     4.491713
      px      :     1.604504
      py      :     1.585599
      dz2     :     0.026641  d :     0.085113
      dxz     :     0.021299
      dyz     :     0.023694
      dx2y2   :     0.004599
      dxy     :     0.008880
      f0      :     0.003872  f :     0.016329
      f+1     :     0.003117
      f-1     :     0.003000
      f+2     :     0.000521
      f-2     :     0.004436
      f+3     :     0.001028
      f-3     :     0.000356
 74 H s       :     0.623741  s :     0.623741
      pz      :     0.173465  p :     0.410463
      px      :     0.119478
      py      :     0.117520
      dz2     :     0.029763  d :     0.103085
      dxz     :     0.034286
      dyz     :     0.032997
      dx2y2   :     0.003579
      dxy     :     0.002460
 75 H s       :     0.616895  s :     0.616895
      pz      :     0.096476  p :     0.363207
      px      :     0.126397
      py      :     0.140334
      dz2     :     0.020742  d :     0.095307
      dxz     :     0.017448
      dyz     :     0.019463
      dx2y2   :     0.020380
      dxy     :     0.017274
 76 O s       :     3.175687  s :     3.175687
      pz      :     1.341618  p :     4.377175
      px      :     1.482123
      py      :     1.553434
      dz2     :     0.037594  d :     0.118777
      dxz     :     0.014704
      dyz     :     0.030182
      dx2y2   :     0.016600
      dxy     :     0.019697
      f0      :     0.009081  f :     0.023180
      f+1     :     0.003102
      f-1     :     0.002482
      f+2     :     0.002655
      f-2     :     0.001241
      f+3     :     0.000665
      f-3     :     0.003954
 77 H s       :     0.602247  s :     0.602247
      pz      :     0.102016  p :     0.462092
      px      :     0.215512
      py      :     0.144564
      dz2     :     0.012836  d :     0.100698
      dxz     :     0.020843
      dyz     :     0.007727
      dx2y2   :     0.031409
      dxy     :     0.027884
 78 H s       :     0.621672  s :     0.621672
      pz      :     0.169633  p :     0.371484
      px      :     0.096266
      py      :     0.105585
      dz2     :     0.033835  d :     0.101126
      dxz     :     0.032565
      dyz     :     0.034633
      dx2y2   :     0.000017
      dxy     :     0.000075
 79 O s       :     3.215484  s :     3.215484
      pz      :     1.460637  p :     4.454263
      px      :     1.578645
      py      :     1.414982
      dz2     :     0.023437  d :     0.083259
      dxz     :     0.016028
      dyz     :     0.022876
      dx2y2   :     0.008071
      dxy     :     0.012846
      f0      :     0.003257  f :     0.020528
      f+1     :     0.003676
      f-1     :     0.005671
      f+2     :     0.001461
      f-2     :     0.002963
      f+3     :     0.002619
      f-3     :     0.000882
 80 H s       :     0.615315  s :     0.615315
      pz      :     0.160912  p :     0.357184
      px      :     0.109684
      py      :     0.086588
      dz2     :     0.031367  d :     0.094057
      dxz     :     0.025108
      dyz     :     0.020783
      dx2y2   :     0.009550
      dxy     :     0.007249
 81 H s       :     0.612165  s :     0.612165
      pz      :     0.098458  p :     0.353317
      px      :     0.109435
      py      :     0.145423
      dz2     :     0.008501  d :     0.092740
      dxz     :     0.008272
      dyz     :     0.024172
      dx2y2   :     0.027799
      dxy     :     0.023997
 82 O s       :     3.237991  s :     3.237991
      pz      :     1.319616  p :     4.563105
      px      :     1.698938
      py      :     1.544551
      dz2     :     0.015911  d :     0.078418
      dxz     :     0.002735
      dyz     :     0.046709
      dx2y2   :     0.008924
      dxy     :     0.004138
      f0      :     0.001537  f :     0.017461
      f+1     :     0.000601
      f-1     :     0.007884
      f+2     :     0.005457
      f-2     :     0.000607
      f+3     :     0.000603
      f-3     :     0.000773
 83 H s       :     0.609101  s :     0.609101
      pz      :     0.155203  p :     0.497107
      px      :     0.119672
      py      :     0.222232
      dz2     :     0.022521  d :     0.100582
      dxz     :     0.015400
      dyz     :     0.024951
      dx2y2   :     0.017087
      dxy     :     0.020623
 84 H s       :     0.591581  s :     0.591581
      pz      :     0.177520  p :     0.418374
      px      :     0.100716
      py      :     0.140138
      dz2     :     0.023141  d :     0.085917
      dxz     :     0.022043
      dyz     :     0.027125
      dx2y2   :     0.006132
      dxy     :     0.007475
 85 O s       :     3.215860  s :     3.215860
      pz      :     1.501056  p :     4.542890
      px      :     1.669421
      py      :     1.372413
      dz2     :     0.018099  d :     0.062792
      dxz     :     0.004875
      dyz     :     0.016595
      dx2y2   :     0.014098
      dxy     :     0.009125
      f0      :     0.004073  f :     0.017200
      f+1     :     0.001212
      f-1     :     0.005612
      f+2     :     0.001388
      f-2     :     0.000746
      f+3     :     0.001715
      f-3     :     0.002455
 86 H s       :     0.636193  s :     0.636193
      pz      :     0.178553  p :     0.395490
      px      :     0.122083
      py      :     0.094854
      dz2     :     0.036067  d :     0.105945
      dxz     :     0.031245
      dyz     :     0.024633
      dx2y2   :     0.007246
      dxy     :     0.006753
 87 H s       :     0.601329  s :     0.601329
      pz      :     0.088563  p :     0.384451
      px      :     0.111671
      py      :     0.184217
      dz2     :     0.007570  d :     0.090564
      dxz     :     0.002766
      dyz     :     0.026859
      dx2y2   :     0.024546
      dxy     :     0.028824
 88 O s       :     3.188379  s :     3.188379
      pz      :     1.594036  p :     4.421183
      px      :     1.457103
      py      :     1.370043
      dz2     :     0.007266  d :     0.106872
      dxz     :     0.019380
      dyz     :     0.024707
      dx2y2   :     0.017518
      dxy     :     0.038002
      f0      :     0.002532  f :     0.020579
      f+1     :     0.000995
      f-1     :     0.001339
      f+2     :     0.002491
      f-2     :     0.003873
      f+3     :     0.003060
      f-3     :     0.006288
 89 H s       :     0.622761  s :     0.622761
      pz      :     0.110175  p :     0.372528
      px      :     0.163071
      py      :     0.099281
      dz2     :     0.011727  d :     0.100399
      dxz     :     0.025498
      dyz     :     0.009287
      dx2y2   :     0.030082
      dxy     :     0.023806
 90 H s       :     0.613281  s :     0.613281
      pz      :     0.113310  p :     0.344289
      px      :     0.092723
      py      :     0.138256
      dz2     :     0.016632  d :     0.090882
      dxz     :     0.007779
      dyz     :     0.024318
      dx2y2   :     0.018618
      dxy     :     0.023535
 91 O s       :     3.208946  s :     3.208946
      pz      :     1.444024  p :     4.495163
      px      :     1.497114
      py      :     1.554025
      dz2     :     0.007334  d :     0.106385
      dxz     :     0.040857
      dyz     :     0.021241
      dx2y2   :     0.021735
      dxy     :     0.015217
      f0      :     0.001886  f :     0.018446
      f+1     :     0.002324
      f-1     :     0.002558
      f+2     :     0.004169
      f-2     :     0.003590
      f+3     :     0.001804
      f-3     :     0.002114
 92 H s       :     0.585694  s :     0.585694
      pz      :     0.142516  p :     0.505406
      px      :     0.240756
      py      :     0.122135
      dz2     :     0.017094  d :     0.095668
      dxz     :     0.023974
      dyz     :     0.009550
      dx2y2   :     0.022601
      dxy     :     0.022449
 93 H s       :     0.622201  s :     0.622201
      pz      :     0.134233  p :     0.363319
      px      :     0.103005
      py      :     0.126082
      dz2     :     0.027138  d :     0.094925
      dxz     :     0.021367
      dyz     :     0.022322
      dx2y2   :     0.011266
      dxy     :     0.012831
 94 O s       :     3.207479  s :     3.207479
      pz      :     1.422671  p :     4.503343
      px      :     1.551099
      py      :     1.529573
      dz2     :     0.014075  d :     0.080096
      dxz     :     0.027684
      dyz     :     0.016729
      dx2y2   :     0.001733
      dxy     :     0.019875
      f0      :     0.002568  f :     0.016620
      f+1     :     0.003009
      f-1     :     0.000665
      f+2     :     0.001425
      f-2     :     0.005743
      f+3     :     0.001251
      f-3     :     0.001959
 95 H s       :     0.625486  s :     0.625486
      pz      :     0.141349  p :     0.395432
      px      :     0.140854
      py      :     0.113229
      dz2     :     0.030083  d :     0.104746
      dxz     :     0.026020
      dyz     :     0.019915
      dx2y2   :     0.013995
      dxy     :     0.014732
 96 H s       :     0.591846  s :     0.591846
      pz      :     0.126333  p :     0.461698
      px      :     0.175364
      py      :     0.160001
      dz2     :     0.017692  d :     0.090849
      dxz     :     0.017402
      dyz     :     0.014399
      dx2y2   :     0.020628
      dxy     :     0.020727
 97 O s       :     3.163621  s :     3.163621
      pz      :     1.544313  p :     4.457302
      px      :     1.354308
      py      :     1.558682
      dz2     :     0.010430  d :     0.084309
      dxz     :     0.012274
      dyz     :     0.013994
      dx2y2   :     0.013789
      dxy     :     0.033821
      f0      :     0.001064  f :     0.016889
      f+1     :     0.002323
      f-1     :     0.001588
      f+2     :     0.000322
      f-2     :     0.004669
      f+3     :     0.002009
      f-3     :     0.004913
 98 H s       :     0.637813  s :     0.637813
      pz      :     0.152674  p :     0.437961
      px      :     0.115508
      py      :     0.169779
      dz2     :     0.028288  d :     0.112526
      dxz     :     0.017897
      dyz     :     0.021791
      dx2y2   :     0.024260
      dxy     :     0.020290
 99 H s       :     0.611821  s :     0.611821
      pz      :     0.111247  p :     0.487520
      px      :     0.213271
      py      :     0.163003
      dz2     :     0.010919  d :     0.104351
      dxz     :     0.025815
      dyz     :     0.009518
      dx2y2   :     0.028622
      dxy     :     0.029478
100 O s       :     3.204831  s :     3.204831
      pz      :     1.372675  p :     4.468764
      px      :     1.564679
      py      :     1.531410
      dz2     :     0.040128  d :     0.100553
      dxz     :     0.009754
      dyz     :     0.024866
      dx2y2   :     0.005101
      dxy     :     0.020704
      f0      :     0.006025  f :     0.020979
      f+1     :     0.003755
      f-1     :     0.003803
      f+2     :     0.000966
      f-2     :     0.002123
      f+3     :     0.001695
      f-3     :     0.002612
101 H s       :     0.608849  s :     0.608849
      pz      :     0.193700  p :     0.384899
      px      :     0.100215
      py      :     0.090984
      dz2     :     0.031727  d :     0.091946
      dxz     :     0.028928
      dyz     :     0.027539
      dx2y2   :     0.001620
      dxy     :     0.002132
102 H s       :     0.610380  s :     0.610380
      pz      :     0.097453  p :     0.422008
      px      :     0.167999
      py      :     0.156556
      dz2     :     0.013286  d :     0.099394
      dxz     :     0.014943
      dyz     :     0.013605
      dx2y2   :     0.032655
      dxy     :     0.024904
103 O s       :     3.202444  s :     3.202444
      pz      :     1.336107  p :     4.460448
      px      :     1.541541
      py      :     1.582801
      dz2     :     0.009590  d :     0.071045
      dxz     :     0.029719
      dyz     :     0.015797
      dx2y2   :     0.005681
      dxy     :     0.010259
      f0      :     0.001276  f :     0.016348
      f+1     :     0.005404
      f-1     :     0.001122
      f+2     :     0.002909
      f-2     :     0.003853
      f+3     :     0.001093
      f-3     :     0.000692
104 H s       :     0.634208  s :     0.634208
      pz      :     0.125464  p :     0.364760
      px      :     0.137549
      py      :     0.101748
      dz2     :     0.025969  d :     0.095410
      dxz     :     0.026760
      dyz     :     0.020157
      dx2y2   :     0.010906
      dxy     :     0.011618
105 H s       :     0.627279  s :     0.627279
      pz      :     0.115281  p :     0.373188
      px      :     0.123033
      py      :     0.134874
      dz2     :     0.023858  d :     0.098173
      dxz     :     0.021488
      dyz     :     0.020446
      dx2y2   :     0.016991
      dxy     :     0.015390
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
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258 Q 
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260 Q 
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263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
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278 Q 
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283 Q 
284 Q 
285 Q 
286 Q 
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293 Q 
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297 Q 
298 Q 
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300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 Q 
643 Q 
644 Q 
645 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      6.2928     6.0000    -0.2928     3.7087     3.7087    -0.0000
  1 H      0.7773     1.0000     0.2227     0.9423     0.9423    -0.0000
  2 H      0.8476     1.0000     0.1524     0.9872     0.9872     0.0000
  3 C      6.1573     6.0000    -0.1573     3.6941     3.6941     0.0000
  4 H      0.8931     1.0000     0.1069     0.9974     0.9974     0.0000
  5 H      0.8178     1.0000     0.1822     0.9152     0.9152     0.0000
  6 C      5.9341     6.0000     0.0659     3.2608     3.2608     0.0000
  7 H      0.9282     1.0000     0.0718     1.0350     1.0350     0.0000
  8 H      0.8879     1.0000     0.1121     1.0172     1.0172     0.0000
  9 C      6.4037     6.0000    -0.4037     3.7786     3.7786     0.0000
 10 H      0.8371     1.0000     0.1629     0.9820     0.9820     0.0000
 11 H      0.8528     1.0000     0.1472     0.9654     0.9654     0.0000
 12 O      8.3375     8.0000    -0.3375     1.7560     1.7560    -0.0000
 13 H      0.8518     1.0000     0.1482     1.0902     1.0902    -0.0000
 14 O      8.3378     8.0000    -0.3378     1.8961     1.8961     0.0000
 15 H      0.7649     1.0000     0.2351     0.9790     0.9790     0.0000
 16 O      8.4702     8.0000    -0.4702     1.8628     1.8628     0.0000
 17 H      0.7796     1.0000     0.2204     1.0000     1.0000     0.0000
 18 H      0.7807     1.0000     0.2193     1.0089     1.0089    -0.0000
 19 O      8.6002     8.0000    -0.6002     2.0165     2.0165    -0.0000
 20 H      0.7593     1.0000     0.2407     0.9679     0.9679     0.0000
 21 H      0.6902     1.0000     0.3098     0.9075     0.9075    -0.0000
 22 O      8.5554     8.0000    -0.5554     1.9013     1.9013     0.0000
 23 H      0.7426     1.0000     0.2574     0.9774     0.9774     0.0000
 24 H      0.7409     1.0000     0.2591     0.9638     0.9638    -0.0000
 25 O      8.6966     8.0000    -0.6966     2.0276     2.0276     0.0000
 26 H      0.6552     1.0000     0.3448     0.8881     0.8881     0.0000
 27 H      0.7313     1.0000     0.2687     0.9301     0.9301    -0.0000
 28 O      8.5451     8.0000    -0.5451     2.0383     2.0383    -0.0000
 29 H      0.7880     1.0000     0.2120     1.0030     1.0030    -0.0000
 30 H      0.6675     1.0000     0.3325     0.9294     0.9294    -0.0000
 31 O      8.5736     8.0000    -0.5736     2.1980     2.1980    -0.0000
 32 H      0.7441     1.0000     0.2559     0.9777     0.9777    -0.0000
 33 H      0.6728     1.0000     0.3272     0.9422     0.9422     0.0000
 34 O      8.5696     8.0000    -0.5696     1.8681     1.8681    -0.0000
 35 H      0.7335     1.0000     0.2665     0.9522     0.9522    -0.0000
 36 H      0.6747     1.0000     0.3253     0.9285     0.9285     0.0000
 37 O      8.7343     8.0000    -0.7343     1.7948     1.7948    -0.0000
 38 H      0.6474     1.0000     0.3526     0.9420     0.9420     0.0000
 39 H      0.6517     1.0000     0.3483     0.9660     0.9660     0.0000
 40 O      8.5435     8.0000    -0.5435     1.8984     1.8984     0.0000
 41 H      0.7129     1.0000     0.2871     0.9493     0.9493     0.0000
 42 H      0.7525     1.0000     0.2475     0.9899     0.9899     0.0000
 43 O      8.5321     8.0000    -0.5321     1.9732     1.9732    -0.0000
 44 H      0.6812     1.0000     0.3188     0.9114     0.9114    -0.0000
 45 H      0.7441     1.0000     0.2559     0.9731     0.9731    -0.0000
 46 O      8.5940     8.0000    -0.5940     1.9128     1.9128    -0.0000
 47 H      0.6931     1.0000     0.3069     0.9359     0.9359    -0.0000
 48 H      0.6826     1.0000     0.3174     0.9363     0.9363    -0.0000
 49 O      8.5967     8.0000    -0.5967     1.7959     1.7959    -0.0000
 50 H      0.7480     1.0000     0.2520     0.9773     0.9773     0.0000
 51 H      0.6629     1.0000     0.3371     0.9451     0.9451     0.0000
 52 O      8.5452     8.0000    -0.5452     1.9528     1.9528    -0.0000
 53 H      0.7039     1.0000     0.2961     0.9356     0.9356    -0.0000
 54 H      0.6743     1.0000     0.3257     0.9193     0.9193    -0.0000
 55 O      8.6203     8.0000    -0.6203     1.8360     1.8360     0.0000
 56 H      0.6809     1.0000     0.3191     0.9471     0.9471     0.0000
 57 H      0.6930     1.0000     0.3070     0.9361     0.9361    -0.0000
 58 O      8.5709     8.0000    -0.5709     1.8491     1.8491    -0.0000
 59 H      0.7195     1.0000     0.2805     0.9783     0.9783    -0.0000
 60 H      0.6943     1.0000     0.3057     0.9141     0.9141    -0.0000
 61 O      8.6198     8.0000    -0.6198     1.8887     1.8887    -0.0000
 62 H      0.7045     1.0000     0.2955     0.9286     0.9286     0.0000
 63 H      0.6463     1.0000     0.3537     0.8946     0.8946     0.0000
 64 O      8.5756     8.0000    -0.5756     1.8739     1.8739    -0.0000
 65 H      0.6897     1.0000     0.3103     0.9693     0.9693    -0.0000
 66 H      0.7431     1.0000     0.2569     0.9925     0.9925     0.0000
 67 O      8.6471     8.0000    -0.6471     1.8463     1.8463    -0.0000
 68 H      0.6642     1.0000     0.3358     0.9420     0.9420    -0.0000
 69 H      0.6816     1.0000     0.3184     0.9579     0.9579    -0.0000
 70 O      8.5162     8.0000    -0.5162     2.0376     2.0376     0.0000
 71 H      0.7380     1.0000     0.2620     1.0144     1.0144     0.0000
 72 H      0.7149     1.0000     0.2851     0.9471     0.9471     0.0000
 73 O      8.5834     8.0000    -0.5834     1.8941     1.8941     0.0000
 74 H      0.7493     1.0000     0.2507     0.9911     0.9911     0.0000
 75 H      0.6807     1.0000     0.3193     0.9409     0.9409     0.0000
 76 O      8.4254     8.0000    -0.4254     1.9622     1.9622    -0.0000
 77 H      0.7322     1.0000     0.2678     0.9747     0.9747     0.0000
 78 H      0.8004     1.0000     0.1996     1.0007     1.0007    -0.0000
 79 O      8.5414     8.0000    -0.5414     1.9349     1.9349    -0.0000
 80 H      0.7134     1.0000     0.2866     0.9417     0.9417    -0.0000
 81 H      0.6891     1.0000     0.3109     0.9256     0.9256     0.0000
 82 O      8.6694     8.0000    -0.6694     1.7982     1.7982    -0.0000
 83 H      0.7094     1.0000     0.2906     0.9768     0.9768    -0.0000
 84 H      0.6875     1.0000     0.3125     0.9630     0.9630    -0.0000
 85 O      8.5526     8.0000    -0.5526     1.8635     1.8635    -0.0000
 86 H      0.7520     1.0000     0.2480     0.9788     0.9788     0.0000
 87 H      0.7045     1.0000     0.2955     0.9629     0.9629     0.0000
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613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 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 ) :   1.0047 B(  0-C ,  2-H ) :   1.0459 B(  0-C ,  3-C ) :   0.7400 
B(  0-C , 14-O ) :   0.8095 B(  3-C ,  4-H ) :   1.0125 B(  3-C ,  5-H ) :   0.9904 
B(  3-C ,  6-C ) :   0.8804 B(  3-C ,  9-C ) :   0.1461 B(  6-C ,  7-H ) :   1.0050 
B(  6-C ,  8-H ) :   1.0162 B(  6-C ,  9-C ) :   0.4341 B(  6-C , 11-H ) :  -0.1328 
B(  9-C , 10-H ) :   1.0764 B(  9-C , 11-H ) :   1.0896 B(  9-C , 12-O ) :   0.8638 
B( 12-O , 13-H ) :   0.9601 B( 14-O , 15-H ) :   0.9608 B( 14-O , 31-O ) :   0.1042 
B( 16-O , 17-H ) :   0.9455 B( 16-O , 18-H ) :   0.9548 B( 19-O , 20-H ) :   0.9204 
B( 19-O , 21-H ) :   0.9103 B( 22-O , 23-H ) :   0.9055 B( 22-O , 24-H ) :   0.9221 
B( 25-O , 26-H ) :   0.8757 B( 25-O , 27-H ) :   0.9545 B( 28-O , 29-H ) :   0.9900 
B( 28-O , 30-H ) :   0.8458 B( 31-O , 32-H ) :   0.9760 B( 31-O , 33-H ) :   0.9175 
B( 34-O , 35-H ) :   0.9333 B( 34-O , 36-H ) :   0.9213 B( 37-O , 38-H ) :   0.8455 
B( 37-O , 39-H ) :   0.8641 B( 40-O , 41-H ) :   0.8918 B( 40-O , 42-H ) :   0.9436 
B( 43-O , 44-H ) :   0.9211 B( 43-O , 45-H ) :   0.9577 B( 46-O , 47-H ) :   0.9234 
B( 46-O , 48-H ) :   0.9296 B( 49-O , 50-H ) :   0.9175 B( 49-O , 51-H ) :   0.8467 
B( 52-O , 53-H ) :   0.9239 B( 52-O , 54-H ) :   0.9091 B( 55-O , 56-H ) :   0.9325 
B( 55-O , 57-H ) :   0.8813 B( 58-O , 59-H ) :   0.9128 B( 58-O , 60-H ) :   0.8992 
B( 61-O , 62-H ) :   0.9202 B( 61-O , 63-H ) :   0.8923 B( 64-O , 65-H ) :   0.9186 
B( 64-O , 66-H ) :   0.9445 B( 67-O , 68-H ) :   0.8521 B( 67-O , 69-H ) :   0.9406 
B( 70-O , 71-H ) :   0.9291 B( 70-O , 72-H ) :   0.9490 B( 73-O , 74-H ) :   0.9543 
B( 73-O , 75-H ) :   0.9336 B( 76-O , 77-H ) :   0.9181 B( 76-O , 78-H ) :   0.9718 
B( 79-O , 80-H ) :   0.9316 B( 79-O , 81-H ) :   0.9179 B( 82-O , 83-H ) :   0.8938 
B( 82-O , 84-H ) :   0.8889 B( 85-O , 86-H ) :   0.9666 B( 85-O , 87-H ) :   0.9013 
B( 88-O , 89-H ) :   0.9665 B( 88-O , 90-H ) :   0.9191 B( 91-O , 92-H ) :   0.8405 
B( 91-O , 93-H ) :   0.9773 B( 94-O , 95-H ) :   0.9434 B( 94-O , 96-H ) :   0.8467 
B( 97-O , 98-H ) :   0.9491 B( 97-O , 99-H ) :   0.8906 B(100-O ,101-H ) :   0.9063 
B(100-O ,102-H ) :   0.8796 B(103-O ,104-H ) :   0.9735 B(103-O ,105-H ) :   0.9519 


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

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

Total SCF time: 0 days 0 hours 11 min 10 sec 

Total time                  ....     670.552 sec
Sum of individual times     ....     652.171 sec  ( 97.3%)

Fock matrix formation       ....     583.762 sec  ( 87.1%)
  Split-RI-J                ....      46.864 sec  (  8.0% of F)
  Chain of spheres X        ....     495.022 sec  ( 84.8% of F)
  XC integration            ....      34.115 sec  (  5.8% of F)
    Basis function eval.    ....       6.211 sec  ( 18.2% of XC)
    Density eval.           ....      14.836 sec  ( 43.5% of XC)
    XC-Functional eval.     ....       0.303 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.298 sec  ( 24.3% of XC)
Diagonalization             ....      10.370 sec  (  1.5%)
Density matrix formation    ....       2.069 sec  (  0.3%)
Population analysis         ....       3.347 sec  (  0.5%)
Initial guess               ....       5.657 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.083 sec  (  1.7%)
SOSCF solution              ....      12.180 sec  (  1.8%)
Grid generation             ....      23.704 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1106.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2776.415658334005
-------------------------   --------------------



           ************************************************************
           *        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                  ...  646
Basis set dimensions             ... 2636
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 ( 25.0 sec)
RI-J gradient            (SHARK) ... done ( 10.6 sec)
COSX-gradient                    ... done (126.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1620 FIXED CARTESIAN COORDINATES
   1   C   :   -0.012862930    0.030247408   -0.035512633
   2   H   :   -0.007243968   -0.004008615    0.021982882
   3   H   :    0.005215703   -0.007345617   -0.009629251
   4   C   :   -0.007580699    0.023743687   -0.000333532
   5   H   :    0.013277181   -0.017426743    0.000280868
   6   H   :    0.000222198    0.000916047    0.001408356
   7   C   :    0.024337994    0.023429472    0.035703264
   8   H   :   -0.008072358   -0.030186009   -0.009952621
   9   H   :    0.004241496   -0.005593273   -0.005148436
  10   C   :   -0.019136431   -0.007809234    0.016726012
  11   H   :    0.006364693    0.001627523   -0.014934415
  12   H   :    0.009674798    0.015459179    0.002777295
  13   O   :    0.004558951   -0.011095220   -0.004706349
  14   H   :   -0.009408050    0.007732581   -0.001658391
  15   O   :   -0.007786310   -0.030383067    0.002790912
  16   H   :    0.000585958    0.009470834   -0.000697924
  17   O   :    0.003453396    0.009608241   -0.003446569
  18   H   :   -0.002507747   -0.010424793    0.017143251
  19   H   :   -0.000528087   -0.007444833   -0.006053309
  20   O   :    0.030269728   -0.025947310    0.034057089
  21   H   :   -0.031125586    0.013490050   -0.008406289
  22   H   :    0.007915727    0.005486308   -0.032764449
  23   O   :   -0.003907536   -0.014698733   -0.014634349
  24   H   :   -0.002446036    0.011089101    0.014484097
  25   H   :    0.000287369   -0.003341248   -0.003669791
  26   O   :    0.004703672    0.003475700    0.014668900
  27   H   :   -0.011626001    0.000306950   -0.001641458
  28   H   :    0.001796572   -0.001846305   -0.014358302
  29   O   :    0.043556033    0.020406343   -0.021095635
  30   H   :   -0.020950889   -0.022517712    0.024734167
  31   H   :   -0.020474807   -0.002104759    0.006095109
  32   O   :    0.015067232    0.013960256    0.002175821
  33   H   :   -0.011300785   -0.006577685   -0.001112536
  34   H   :    0.000354240   -0.008356580    0.001185224
  35   O   :    0.000108889   -0.021297664   -0.012231924
  36   H   :    0.003428869   -0.004973023   -0.012455055
  37   H   :   -0.006760239    0.014197578    0.021070838
  38   O   :   -0.009523749   -0.010396335   -0.017583235
  39   H   :   -0.000802694    0.005971714   -0.001728114
  40   H   :   -0.001359005    0.012030198    0.008551438
  41   O   :   -0.000318858   -0.009196092    0.005643573
  42   H   :    0.005954009    0.007715008   -0.005571515
  43   H   :    0.009854711    0.009591182    0.002946799
  44   O   :    0.036692139    0.023815949   -0.021015852
  45   H   :   -0.011969593   -0.005975906    0.017153195
  46   H   :   -0.010299364   -0.012285346    0.001474676
  47   O   :   -0.009567174    0.025874977   -0.045034273
  48   H   :    0.002397538   -0.016505704    0.044173291
  49   H   :    0.014891245   -0.008026554   -0.005423091
  50   O   :   -0.012510981    0.004065189    0.025272209
  51   H   :   -0.000988918   -0.005393972    0.005811503
  52   H   :    0.005386499    0.003935404   -0.030593069
  53   O   :    0.037191324    0.026198887   -0.003657947
  54   H   :   -0.025032846   -0.013630244   -0.017885400
  55   H   :    0.001145774   -0.004259567    0.003413057
  56   O   :   -0.002617584    0.005076823    0.019893492
  57   H   :    0.009837607    0.007678247   -0.018215586
  58   H   :   -0.006083465   -0.002565009   -0.005600416
  59   O   :   -0.006003228   -0.008569408   -0.003367470
  60   H   :   -0.000702684    0.003283757    0.008392875
  61   H   :   -0.016439996    0.018084550   -0.007552107
  62   O   :   -0.019922583    0.018145543    0.012982789
  63   H   :    0.017698938   -0.001870138   -0.009405999
  64   H   :    0.016026364   -0.010414202    0.017113629
  65   O   :    0.029419821   -0.029006067   -0.011750370
  66   H   :   -0.020945475    0.000171437   -0.014899023
  67   H   :   -0.012834092    0.025373061    0.012604299
  68   O   :   -0.009758918   -0.016734084   -0.003713495
  69   H   :    0.019849152   -0.003941133    0.000448462
  70   H   :   -0.002543557    0.010126318   -0.001659332
  71   O   :   -0.006090310   -0.008654487    0.013777031
  72   H   :    0.000215949    0.000690503   -0.010470196
  73   H   :   -0.005365384    0.026343911   -0.011376593
  74   O   :   -0.000355711   -0.008832306   -0.023331284
  75   H   :    0.004591297    0.003000328    0.003283981
  76   H   :    0.003378443    0.000454103    0.012166332
  77   O   :   -0.001733728   -0.009927597    0.006845711
  78   H   :    0.005555221    0.000190969   -0.011752369
  79   H   :   -0.004793537    0.008500886    0.007780721
  80   O   :    0.001163029   -0.014625169    0.025292265
  81   H   :    0.003166402   -0.000634440   -0.009000088
  82   H   :   -0.010333572    0.006519605   -0.011140455
  83   O   :    0.009277900   -0.004367008   -0.017918007
  84   H   :   -0.002131723    0.000961371    0.010064211
  85   H   :   -0.004824588    0.023651105    0.016786483
  86   O   :    0.013675203    0.015071602    0.018738863
  87   H   :   -0.004599567   -0.011822583   -0.020293217
  88   H   :   -0.000807432   -0.014716243    0.012027242
  89   O   :   -0.009840791    0.027701461   -0.011258812
  90   H   :   -0.008508277   -0.004843741   -0.002180572
  91   H   :    0.008386512   -0.020660697    0.012763434
  92   O   :    0.009936651   -0.013445924   -0.000216514
  93   H   :   -0.006173062    0.001604133    0.003495951
  94   H   :   -0.005599212    0.004392739   -0.007076663
  95   O   :    0.007393609    0.027268642   -0.028903778
  96   H   :   -0.016302722   -0.017340977    0.022509579
  97   H   :    0.013371421   -0.012104626    0.016938779
  98   O   :    0.008266284    0.049772779   -0.022938162
  99   H   :   -0.031679697   -0.032005884    0.023038127
 100   H   :    0.017225100   -0.009471436    0.003342726
 101   O   :   -0.001625851   -0.002515318   -0.020359394
 102   H   :    0.008505872   -0.000866293    0.011940980
 103   H   :    0.002662304   -0.002157489    0.003148847
 104   O   :   -0.000040939    0.005961201   -0.008031169
 105   H   :   -0.003592689   -0.006845684    0.014843722
 106   H   :   -0.000243384   -0.003509403   -0.003604176
 107   Q   :   -0.169754086    0.195070577    0.052459064
 108   Q   :    0.137563754   -0.163263339    0.188119859
 109   Q   :    0.044096057   -0.030572389   -0.247696820
 110   Q   :   -0.058656564    0.094321071   -0.264955987
 111   Q   :   -0.179556652    0.010613273    0.214187248
 112   Q   :    0.232721833   -0.097267098    0.053085719
 113   Q   :   -0.153167919   -0.092380860   -0.240950681
 114   Q   :    0.276778037   -0.011976792    0.032860183
 115   Q   :   -0.123905534    0.112492592    0.208039412
 116   Q   :    0.042394986    0.210964317    0.185357507
 117   Q   :    0.135128786   -0.224641184   -0.022918584
 118   Q   :   -0.163877890    0.028479955   -0.157695457
 119   Q   :   -0.129567827   -0.171572550   -0.175736093
 120   Q   :   -0.084859031    0.078141527    0.254240146
 121   Q   :    0.209121695    0.100317125   -0.076607340
 122   Q   :   -0.232265053   -0.123423556   -0.033205158
 123   Q   :    0.132087628    0.122200183   -0.243876105
 124   Q   :    0.103144486    0.002008403    0.279083448
 125   Q   :    0.252154294   -0.051904763    0.011560557
 126   Q   :   -0.194838944   -0.059051199    0.188536768
 127   Q   :   -0.060590219    0.103593784   -0.207503531
 128   Q   :   -0.212021183   -0.067380992    0.206095997
 129   Q   :   -0.054489851    0.164673806   -0.217681952
 130   Q   :    0.266195019   -0.108492298   -0.001174144
 131   Q   :    0.181914754   -0.175867079   -0.094920788
 132   Q   :    0.019619941    0.188512743    0.189522259
 133   Q   :   -0.190447210   -0.026264029   -0.093941471
 134   Q   :    0.053906045   -0.216185334   -0.105606469
 135   Q   :   -0.223642627    0.125079806    0.081619906
 136   Q   :    0.160161856    0.093322168    0.020343666
 137   Q   :    0.056050046   -0.194396320    0.210845478
 138   Q   :   -0.234788844    0.117234025   -0.017366696
 139   Q   :    0.174198243    0.079882200   -0.193771989
 140   Q   :    0.302323267   -0.040529382   -0.055093838
 141   Q   :   -0.210203145   -0.081173818   -0.187927789
 142   Q   :   -0.083190033    0.127999655    0.250078423
 143   Q   :    0.151907485   -0.175529813   -0.207248537
 144   Q   :   -0.020275336   -0.115413546    0.289284274
 145   Q   :   -0.127685082    0.278030981   -0.074894463
 146   Q   :   -0.165740837   -0.001022045    0.248770888
 147   Q   :   -0.023179896   -0.154413879   -0.217319493
 148   Q   :    0.177855695    0.158467799   -0.023421095
 149   Q   :   -0.228964473    0.078260666    0.060748431
 150   Q   :    0.091511668   -0.167204232   -0.142195151
 151   Q   :    0.120792653    0.094146309    0.093909999
 152   Q   :    0.261668077    0.156726471   -0.026389542
 153   Q   :   -0.193296846   -0.005997377   -0.157626643
 154   Q   :   -0.060378782   -0.136699616    0.187930857
 155   Q   :   -0.108455535   -0.259872459   -0.031822860
 156   Q   :    0.260350084    0.041101008    0.062611896
 157   Q   :   -0.150515627    0.204109545   -0.043162702
 158   Q   :   -0.078243241   -0.109044150   -0.241235924
 159   Q   :   -0.155315292    0.011821921    0.229763425
 160   Q   :    0.226780188    0.094034465    0.010709332
 161   Q   :    0.270439090    0.052119605   -0.022165128
 162   Q   :   -0.137742503   -0.123728173    0.237220995
 163   Q   :   -0.136124016    0.077205707   -0.210925835
 164   Q   :   -0.109436398    0.142377255   -0.156776219
 165   Q   :    0.237785246   -0.112009355    0.020027995
 166   Q   :   -0.122144001   -0.040501624    0.125664726
 167   Q   :    0.152855034    0.068174413   -0.188103468
 168   Q   :   -0.263769871    0.044622049    0.027043338
 169   Q   :    0.103366483   -0.114176141    0.146120924
 170   Q   :    0.112136144    0.012444094    0.245264450
 171   Q   :    0.039990440   -0.207748696   -0.181570832
 172   Q   :   -0.148517777    0.181101209   -0.067361947
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 452   Q   :    0.182982406   -0.192193649   -0.092177994
 453   Q   :    0.010888528    0.100461195    0.273078295
 454   Q   :   -0.197652069    0.099763438   -0.178702843
 455   Q   :    0.263328586   -0.022776600    0.181747414
 456   Q   :   -0.167971228   -0.215903008   -0.029858382
 457   Q   :   -0.088012225    0.246030272   -0.140487548
 458   Q   :    0.212150001   -0.164231840   -0.064807987
 459   Q   :   -0.222477009    0.040691884   -0.165068702
 460   Q   :    0.000479612    0.122118292    0.229920554
 461   Q   :    0.057785481    0.262048613   -0.060694211
 462   Q   :   -0.194485605   -0.083934635    0.232634181
 463   Q   :    0.143668429   -0.177150147   -0.159757078
 464   Q   :   -0.143811790   -0.140557167    0.169801078
 465   Q   :    0.078054103    0.258022455    0.033100696
 466   Q   :    0.050900851   -0.122965123   -0.221699953
 467   Q   :    0.256614578    0.014027793   -0.107927360
 468   Q   :   -0.250194869    0.069177338   -0.155674232
 469   Q   :   -0.011911826   -0.079725184    0.277811715
 470   Q   :   -0.190529553    0.089858857   -0.103410010
 471   Q   :    0.052244934   -0.098637059    0.202570579
 472   Q   :    0.149107745    0.012474517   -0.108028947
 473   Q   :    0.253730521    0.109462663    0.008816523
 474   Q   :   -0.250917446    0.090046186    0.065411822
 475   Q   :    0.009781378   -0.194349122   -0.071017708
 476   Q   :    0.122929213   -0.189923671   -0.183487704
 477   Q   :   -0.275806195    0.081446682    0.012310861
 478   Q   :    0.140171821    0.110603864    0.169129929
 479   Q   :    0.225346059    0.014235888    0.142359586
 480   Q   :   -0.218679632   -0.175058078    0.030039588
 481   Q   :   -0.020323030    0.159852732   -0.169005508
 482   Q   :    0.281188427   -0.058788865   -0.105306221
 483   Q   :   -0.052814975    0.266260675    0.108129468
 484   Q   :   -0.242484120   -0.193906235   -0.007779855
 485   Q   :    0.040902004    0.094691812    0.277155445
 486   Q   :    0.023917238    0.166582458   -0.218691227
 487   Q   :   -0.061919194   -0.266052560   -0.053079789
 488   Q   :   -0.202579738   -0.157966410    0.017473602
 489   Q   :    0.280429170   -0.053161375    0.045404966
 490   Q   :   -0.086992540    0.212981373   -0.052224551
 491   Q   :   -0.019400972   -0.212938873   -0.140064381
 492   Q   :   -0.136501634    0.212188856   -0.009892000
 493   Q   :    0.158034438    0.003865717    0.150754882
 494   Q   :    0.079788690    0.246852249    0.082615223
 495   Q   :   -0.033143335   -0.089959763   -0.274735639
 496   Q   :   -0.038354084   -0.159837390    0.193363149
 497   Q   :   -0.052984322    0.284477062   -0.062335069
 498   Q   :   -0.171891103   -0.138743784    0.159702523
 499   Q   :    0.223936626   -0.140596650   -0.107559958
 500   Q   :    0.103250169   -0.254787680   -0.110995745
 501   Q   :   -0.111571262    0.190682400   -0.128031696
 502   Q   :    0.011331216    0.065145732    0.239489929
 503   Q   :    0.166371252    0.178273040   -0.241780752
 504   Q   :    0.148903890   -0.294756179    0.077258197
 505   Q   :   -0.315821271    0.127005814    0.161590246
 506   Q   :   -0.103953026   -0.270094449    0.038980345
 507   Q   :   -0.117960568    0.246427897    0.020180828
 508   Q   :    0.212034183    0.026890691   -0.054104247
 509   Q   :    0.110097494   -0.263328516    0.043988924
 510   Q   :   -0.226859492    0.054763272   -0.058744578
 511   Q   :    0.133669711    0.197396832    0.007176074
 512   Q   :    0.092482200    0.148452004   -0.235491593
 513   Q   :   -0.279140383   -0.177538910   -0.006921956
 514   Q   :    0.185632951    0.030003078    0.241336202
 515   Q   :   -0.144168083   -0.084241870   -0.242526196
 516   Q   :   -0.121539975    0.110704194    0.235249979
 517   Q   :    0.262617960   -0.022860218    0.010071347
 518   Q   :    0.136950130   -0.106777805   -0.187894970
 519   Q   :   -0.235757524    0.098503704    0.057978062
 520   Q   :    0.092476857    0.003045674    0.125936204
 521   Q   :    0.186994902    0.122162936   -0.164260313
 522   Q   :   -0.185679570   -0.208436500   -0.102984472
 523   Q   :    0.001474676    0.085462084    0.266381858
 524   Q   :   -0.218305674   -0.121911813    0.152284178
 525   Q   :    0.006621512    0.016183443   -0.274045744
 526   Q   :    0.205463602    0.112731996    0.120237203
 527   Q   :   -0.293704304   -0.035070289   -0.150518670
 528   Q   :    0.081225988   -0.262969916    0.142359442
 529   Q   :    0.207727005    0.295243883    0.001052834
 530   Q   :    0.172571191   -0.163088955    0.100896253
 531   Q   :   -0.099378508    0.235968590    0.101662177
 532   Q   :   -0.082231833   -0.078143699   -0.213296798
 533   Q   :    0.013286600    0.247848244   -0.148467728
 534   Q   :   -0.204127774   -0.060963914    0.165453957
 535   Q   :    0.184223075   -0.188463795   -0.011822384
 536   Q   :   -0.229380889    0.001716173   -0.081014709
 537   Q   :    0.186165795    0.171774844    0.014669503
 538   Q   :    0.054689358   -0.176762127    0.072859600
 539   Q   :   -0.160695630    0.042309406   -0.211395267
 540   Q   :    0.109554431   -0.230936927    0.099203161
 541   Q   :    0.049821406    0.185908712    0.124893882
 542   Q   :   -0.064728898   -0.237669622    0.175092140
 543   Q   :   -0.028176406    0.019367435   -0.268557653
 544   Q   :    0.081696208    0.210062347    0.096653695
 545   Q   :   -0.062243748    0.262227201    0.040364110
 546   Q   :    0.225935700   -0.135635950    0.078283131
 547   Q   :   -0.169221058   -0.126117516   -0.118388573
 548   Q   :    0.024506052    0.128654741    0.237721430
 549   Q   :   -0.105087732    0.085511073   -0.240407433
 550   Q   :    0.085930456   -0.214965666    0.001045498
 551   Q   :    0.159789315   -0.072701015    0.248995775
 552   Q   :   -0.112660308    0.289222693   -0.046537592
 553   Q   :   -0.048896248   -0.218458513   -0.203940572
 554   Q   :    0.107232457    0.300751869    0.049519649
 555   Q   :    0.228362247   -0.203612980    0.036657713
 556   Q   :   -0.340707796   -0.096081146   -0.091005458
 557   Q   :   -0.269177347    0.006702063   -0.040024921
 558   Q   :    0.191028818    0.173226002   -0.090905416
 559   Q   :    0.076806044   -0.180141992    0.121383862
 560   Q   :   -0.119233381   -0.220572807    0.099386579
 561   Q   :   -0.022915036    0.258005585    0.037005245
 562   Q   :    0.143194015   -0.040022465   -0.127347959
 563   Q   :    0.084318766    0.226052086   -0.109214248
 564   Q   :    0.089973810   -0.257242660    0.005213115
 565   Q   :   -0.183768537    0.031529790    0.102078241
 566   Q   :    0.103148642   -0.188641504   -0.204533210
 567   Q   :   -0.054814571   -0.089067224    0.274707013
 568   Q   :   -0.034067876    0.276346568   -0.072092939
 569   Q   :   -0.144740480    0.074666689   -0.253122531
 570   Q   :    0.253766991   -0.043202048    0.023780756
 571   Q   :   -0.118990817   -0.039059365    0.206784751
 572   Q   :    0.106836271    0.198487968    0.152425621
 573   Q   :   -0.148455479   -0.219752932    0.098470110
 574   Q   :    0.041150729    0.020601293   -0.261905765
 575   Q   :    0.259392829   -0.024905320   -0.048821112
 576   Q   :   -0.111170243    0.000895739    0.256967341
 577   Q   :   -0.148486384    0.022356167   -0.199099492
 578   Q   :    0.140147014    0.177427348    0.031851476
 579   Q   :   -0.227023683   -0.014966849    0.039173837
 580   Q   :    0.090996978   -0.180540316   -0.075982790
 581   Q   :    0.014889546    0.147892827    0.240519122
 582   Q   :   -0.062096971    0.118462620   -0.259308844
 583   Q   :    0.052064339   -0.272773706    0.013453454
 584   Q   :    0.094663736    0.217751926   -0.103551883
 585   Q   :   -0.184940048   -0.201302356   -0.073706041
 586   Q   :    0.085347723   -0.011167162    0.166971787
 587   Q   :   -0.151719068   -0.079343341   -0.229602639
 588   Q   :    0.053011995   -0.159537263    0.248795234
 589   Q   :    0.092863563    0.233805948   -0.018747888
 590   Q   :    0.013196462    0.026130005   -0.246282745
 591   Q   :   -0.099105056    0.178590209    0.206717417
 592   Q   :    0.077956299   -0.191841886    0.054949955
 593   Q   :   -0.247361384   -0.080637224   -0.134557489
 594   Q   :    0.003020184    0.133390383    0.234675727
 595   Q   :    0.243721515   -0.058113362   -0.092227805
 596   Q   :    0.253004816   -0.194043373    0.090219792
 597   Q   :    0.084905320    0.257266811   -0.127155402
 598   Q   :   -0.328892233   -0.074790375    0.031430549
 599   Q   :   -0.158729445   -0.230088490   -0.005693579
 600   Q   :    0.248431334    0.017123099   -0.096622315
 601   Q   :   -0.091343682    0.215461239    0.106755751
 602   Q   :   -0.041553369    0.204096259    0.149069792
 603   Q   :   -0.157033674   -0.201579764   -0.101539390
 604   Q   :    0.207506232    0.003560665   -0.036620963
 605   Q   :    0.220192186   -0.029950975   -0.201855663
 606   Q   :   -0.086216913   -0.218000405    0.178951047
 607   Q   :   -0.136232252    0.244769762    0.021085025
 608   Q   :    0.152448887    0.026428635   -0.252923394
 609   Q   :   -0.246548508   -0.184009594    0.035071759
 610   Q   :    0.080800634    0.163448973    0.212292037
 611   Q   :   -0.098084385    0.227333652   -0.087544501
 612   Q   :    0.246719751   -0.103350969   -0.087061161
 613   Q   :   -0.149228930   -0.132267891    0.178038118
 614   Q   :    0.213938666    0.049241744   -0.123472202
 615   Q   :   -0.180437311    0.110062528    0.153129443
 616   Q   :   -0.032857467   -0.161689524   -0.023850463
 617   Q   :   -0.112331516    0.132124798   -0.201851999
 618   Q   :   -0.067254300   -0.009139416    0.260571584
 619   Q   :    0.184367401   -0.124859109   -0.055002579
 620   Q   :   -0.191861954    0.124470552   -0.107241283
 621   Q   :    0.012738354   -0.290817761   -0.008984264
 622   Q   :    0.188547187    0.162681083    0.116112183
 623   Q   :    0.024482203   -0.026330236   -0.304209201
 624   Q   :    0.148052682    0.162891358    0.129244388
 625   Q   :   -0.159730700   -0.137724009    0.177873727
 626   Q   :    0.216266861    0.029636016    0.143947117
 627   Q   :   -0.154876495   -0.193037281   -0.046562208
 628   Q   :   -0.060137712    0.165801018   -0.093092306
 629   Q   :   -0.242800783    0.002984302   -0.043159385
 630   Q   :    0.153517732   -0.206305566    0.060495874
 631   Q   :    0.092796739    0.202386661   -0.013364591
 632   Q   :    0.005634176    0.039678374   -0.306454505
 633   Q   :   -0.056408227    0.255584514    0.174506777
 634   Q   :    0.043541917   -0.290286495    0.127488741
 635   Q   :   -0.202835035    0.007353554   -0.171502019
 636   Q   :    0.254602169    0.130841023   -0.007009503
 637   Q   :   -0.058990113   -0.136443369    0.168835106
 638   Q   :   -0.137343844   -0.277417251   -0.031449638
 639   Q   :   -0.031800642    0.233070700   -0.156931691
 640   Q   :    0.174935139    0.035983011    0.192783087
 641   Q   :    0.068118157   -0.019618521    0.255944247
 642   Q   :    0.149666753   -0.003640626   -0.232463569
 643   Q   :   -0.206959715    0.028280267   -0.038986126
 644   Q   :   -0.069201024    0.248834724    0.092600390
 645   Q   :   -0.029096665   -0.101125311   -0.240714723
 646   Q   :    0.097355093   -0.157147320    0.150697157

Difference to translation invariance:
           :   -0.0011817467   -0.0002624600   -0.0005720383

Difference to rotation invariance:
           :    0.0001242032   -0.0144931229    0.0099496402

Norm of the cartesian gradient     ...    6.3468291376
RMS gradient                       ...    0.1441716671
MAX gradient                       ...    0.3407077955

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

Total SCF gradient time            ...      201.418 sec

One electron gradient       ....      25.025 sec  ( 12.4%)
RI-J Coulomb gradient       ....      10.582 sec  (  5.3%)
COSX gradient               ....     126.016 sec  ( 62.6%)
XC gradient                 ....      15.824 sec  (  7.9%)

Maximum memory used throughout the entire SCFGRAD-calculation: 804.6 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final072.orca.gbw
Electron density                                ... final072.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.558808, 17.820164 20.664088)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.98391      -0.60571      -0.44132
Nuclear contribution   :    -17.08164       6.09031     -13.39022
                        -----------------------------------------
Total Dipole Moment    :    -16.09773       5.48460     -13.83155
                        -----------------------------------------
Magnitude (a.u.)       :     21.92098
Magnitude (Debye)      :     55.71870



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001845     0.001661     0.001216 
Rotational constants in MHz :    55.297577    49.787758    36.442416 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -13.665107    14.372199     9.339921 
x,y,z [Debye]:   -34.733940    36.531226    23.740192 

 

Timings for individual modules:

Sum of individual times         ...      893.029 sec (=  14.884 min)
GTO integral calculation        ...       13.284 sec (=   0.221 min)   1.5 %
SCF iterations                  ...      674.498 sec (=  11.242 min)  75.5 %
SCF Gradient evaluation         ...      205.247 sec (=   3.421 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 2 seconds 179 msec
