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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final033.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  11.47  10.53  9.44  #1
| 28>   H  10.43  10.66  9.19  #2
| 29>   H  11.7  9.45  9.55  #3
| 30>   C  11.85  11.21  10.72  #4
| 31>   H  12.9  11.17  10.93  #5
| 32>   H  11.56  12.27  10.54  #6
| 33>   C  11.15  10.57  11.95  #7
| 34>   H  11.94  10.25  12.6  #8
| 35>   H  10.55  9.78  11.48  #9
| 36>   C  10.01  11.34  12.61  #10
| 37>   H  9.15  11.39  11.94  #11
| 38>   H  10.36  12.36  12.85  #12
| 39>   O  9.63  10.68  13.86  #13
| 40>   H  8.92  11.24  14.26  #14
| 41>   O  12.31  11.11  8.38  #15
| 42>   H  12.19  10.62  7.56  #16
| 43>   O  13.13  13.53  7.49  #17
| 44>   H  13.55  14.14  8.21  #18
| 45>   H  12.92  12.65  7.84  #19
| 46>   O  8.84  14.47  12.71  #20
| 47>   H  8.49  15.34  12.93  #21
| 48>   H  8.41  13.88  13.36  #22
| 49>   O  12.9  14.7  10.24  #23
| 50>   H  13.87  14.69  10.2  #24
| 51>   H  12.61  14.6  11.18  #25
| 52>   O  12.39  6.95  9.2  #26
| 53>   H  13.07  7.39  9.67  #27
| 54>   H  12.9  6.21  8.8  #28
| 55>   O  11.72  14.64  12.61  #29
| 56>   H  10.79  14.64  12.76  #30
| 57>   H  12.09  15.38  13.13  #31
| 58>   O  10.6  17.28  14.89  #32
| 59>   H  11.33  17.33  14.33  #33
| 60>   H  9.82  17.46  14.31  #34
| 61>   O  11.19  9.91  5.62  #35
| 62>   H  10.54  10.56  5.9  #36
| 63>   H  11.1  9.13  6.19  #37
| 64>   O  13.25  16.74  13.71  #38
| 65>   H  13.8  17.12  12.98  #39
| 66>   H  13.87  16.23  14.2  #40
| 67>   O  15.02  16.07  8.3  #41
| 68>   H  14.56  16.75  7.83  #42
| 69>   H  15.89  16  7.84  #43
| 70>   O  13.87  14.06  5.09  #44
| 71>   H  14.34  14.85  4.88  #45
| 72>   H  13.68  14.01  6.05  #46
| 73>   O  14.27  3.96  9.88  #47
| 74>   H  14.32  4.13  8.95  #48
| 75>   H  13.45  3.44  10.03  #49
| 76>   O  10.62  7.59  7.21  #50
| 77>   H  9.87  7.59  7.78  #51
| 78>   H  11.31  7.24  7.78  #52
| 79>   O  13.73  8.13  11.19  #53
| 80>   H  14.24  8.95  11.21  #54
| 81>   H  14.31  7.52  11.67  #55
| 82>   O  10.56  8.53  15.01  #56
| 83>   H  10.18  9.37  14.78  #57
| 84>   H  9.81  7.92  15.06  #58
| 85>   O  14.69  17.46  10.65  #59
| 86>   H  14.93  16.81  10  #60
| 87>   H  15.49  18.06  10.61  #61
| 88>   O  6.97  12.52  10.44  #62
| 89>   H  7.14  11.79  9.83  #63
| 90>   H  6.08  12.87  10.23  #64
| 91>   O  7.89  12.66  14.66  #65
| 92>   H  7.02  12.37  14.28  #66
| 93>   H  7.85  12.51  15.61  #67
| 94>   O  7.75  10.7  8.32  #68
| 95>   H  8.27  11.01  7.54  #69
| 96>   H  7.45  9.81  8.09  #70
| 97>   O  13.97  12.95  13.29  #71
| 98>   H  14.07  12.1  12.88  #72
| 99>   H  13.04  13.22  13.05  #73
|100>   O  5.99  11.26  12.92  #74
|101>   H  6.05  10.33  12.7  #75
|102>   H  6.42  11.77  12.21  #76
|103>   O  15.05  10.6  11.77  #77
|104>   H  15.41  11.04  10.97  #78
|105>   H  15.75  10.48  12.42  #79
|106>   O  8.7  14.66  10.05  #80
|107>   H  8.97  14.49  11  #81
|108>   H  8.24  13.85  9.89  #82
|109>   O  15.6  13.86  10.73  #83
|110>   H  15.14  13.47  11.55  #84
|111>   H  15.9  13.11  10.21  #85
|112>   O  8.3  8.59  12.32  #86
|113>   H  8.37  7.58  12.48  #87
|114>   H  8.68  9.09  13.04  #88
|115>   O  9.74  6.74  10.21  #89
|116>   H  9.81  6.93  11.15  #90
|117>   H  10.62  6.77  9.82  #91
|118>   O  13.8  9.24  5.03  #92
|119>   H  13.91  9.4  4.06  #93
|120>   H  12.84  9.34  5.21  #94
|121>   O  11.16  7.3  12.57  #95
|122>   H  11.69  7.7  11.88  #96
|123>   H  11.18  7.96  13.25  #97
|124>   O  14.51  5.33  7.5  #98
|125>   H  14.41  5.65  6.61  #99
|126>   H  15.07  5.96  8  #100
|127>   O  8.15  16.9  13.64  #101
|128>   H  7.49  17.06  14.31  #102
|129>   H  8.06  17.56  12.9  #103
|130>   O  10.41  14.13  7.61  #104
|131>   H  10.02  14.47  8.43  #105
|132>   H  11.37  14.03  7.82  #106
|133>   O  10.84  16.75  10.06  #107
|134>   H  10.04  16.48  10.44  #108
|135>   H  11.44  15.9  10  #109
|136>   Q  0.6645  4.63$  2.92$  12.67$
|137>   Q  0.6645  5.47$  3.7$  13.67$
|138>   Q  -1.3290  5.13$  3.54$  12.92$
|139>   Q  0.6645  7.34$  7.38$  7.56$
|140>   Q  0.6645  7.04$  8.57$  6.58$
|141>   Q  -1.3290  6.95$  8.1$  7.26$
|142>   Q  0.6645  8.33$  5.95$  9.02$
|143>   Q  0.6645  8.11$  5.11$  7.79$
|144>   Q  -1.3290  8.13$  5.83$  8.18$
|145>   Q  0.6645  19.82$  10.94$  8.61$
|146>   Q  0.6645  19.71$  9.66$  9.35$
|147>   Q  -1.3290  19.54$  10.47$  9.22$
|148>   Q  0.6645  3.18$  6.25$  10.66$
|149>   Q  0.6645  2.65$  4.99$  10.11$
|150>   Q  -1.3290  2.59$  5.82$  10.35$
|151>   Q  0.6645  11.76$  7.56$  2.7$
|152>   Q  0.6645  11.83$  6.53$  3.88$
|153>   Q  -1.3290  11.76$  6.79$  3.08$
|154>   Q  0.6645  17.32$  3.19$  5.53$
|155>   Q  0.6645  16.14$  4.23$  5.72$
|156>   Q  -1.3290  16.77$  3.67$  5.98$
|157>   Q  0.6645  11.58$  15.07$  0.43$
|158>   Q  0.6645  10.59$  14.03$  0.97$
|159>   Q  -1.3290  10.91$  14.58$  0.41$
|160>   Q  0.6645  9.81$  20.8$  13.09$
|161>   Q  0.6645  11.18$  20.68$  13.8$
|162>   Q  -1.3290  10.39$  20.47$  13.62$
|163>   Q  0.6645  4.81$  20.09$  8.75$
|164>   Q  0.6645  5.22$  18.64$  8.77$
|165>   Q  -1.3290  4.67$  19.27$  8.81$
|166>   Q  0.6645  4.1$  10.05$  11.12$
|167>   Q  0.6645  4.46$  9.26$  12.32$
|168>   Q  -1.3290  3.94$  9.58$  11.77$
|169>   Q  0.6645  5.4$  10.38$  9.03$
|170>   Q  0.6645  4.39$  11.01$  7.97$
|171>   Q  -1.3290  4.66$  10.59$  8.67$
|172>   Q  0.6645  8.66$  12.11$  5.63$
|173>   Q  0.6645  9.76$  12.61$  6.73$
|174>   Q  -1.3290  9.24$  12.05$  6.31$
|175>   Q  0.6645  14.49$  5.24$  11.6$
|176>   Q  0.6645  15.28$  5.71$  12.9$
|177>   Q  -1.3290  14.59$  5.53$  12.39$
|178>   Q  0.6645  4.27$  14.63$  9.09$
|179>   Q  0.6645  4.78$  13.34$  8.4$
|180>   Q  -1.3290  4.82$  13.99$  8.93$
|181>   Q  0.6645  7.54$  5.05$  11.9$
|182>   Q  0.6645  8.8$  5.25$  12.78$
|183>   Q  -1.3290  8.03$  5.41$  12.47$
|184>   Q  0.6645  10.69$  9.45$  20.64$
|185>   Q  0.6645  11.04$  11$  20.79$
|186>   Q  -1.3290  11.03$  10.16$  21.02$
|187>   Q  0.6645  6.59$  5.34$  17.76$
|188>   Q  0.6645  5.62$  5.97$  17.01$
|189>   Q  -1.3290  6.36$  5.69$  17.08$
|190>   Q  0.6645  18.94$  17.13$  8.8$
|191>   Q  0.6645  18.11$  18.17$  8.05$
|192>   Q  -1.3290  18.77$  17.9$  8.52$
|193>   Q  0.6645  13.37$  5.56$  14.22$
|194>   Q  0.6645  13.69$  4.23$  15.04$
|195>   Q  -1.3290  13.39$  5.02$  14.91$
|196>   Q  0.6645  3.23$  13.53$  17.84$
|197>   Q  0.6645  3.08$  12.2$  18.61$
|198>   Q  -1.3290  2.82$  12.83$  18.11$
|199>   Q  0.6645  9.46$  0.91$  11.18$
|200>   Q  0.6645  10.33$  0.92$  12.35$
|201>   Q  -1.3290  10.05$  0.58$  11.66$
|202>   Q  0.6645  20.34$  12.95$  16.38$
|203>   Q  0.6645  20.23$  11.57$  15.66$
|204>   Q  -1.3290  19.94$  12.31$  16.03$
|205>   Q  0.6645  12.35$  4.71$  17.72$
|206>   Q  0.6645  11.63$  4.32$  18.98$
|207>   Q  -1.3290  11.68$  4.71$  18.23$
|208>   Q  0.6645  4.95$  3.03$  15.58$
|209>   Q  0.6645  6.14$  4.03$  16.04$
|210>   Q  -1.3290  5.77$  3.32$  15.65$
|211>   Q  0.6645  21.5$  9.02$  5$
|212>   Q  0.6645  20.71$  8.23$  6.1$
|213>   Q  -1.3290  20.94$  8.93$  5.62$
|214>   Q  0.6645  17.67$  14.96$  14.15$
|215>   Q  0.6645  18.39$  15.99$  15.06$
|216>   Q  -1.3290  18$  15.72$  14.35$
|217>   Q  0.6645  15.42$  8.77$  5.87$
|218>   Q  0.6645  16.84$  9.27$  6.05$
|219>   Q  -1.3290  16.21$  8.72$  6.11$
|220>   Q  0.6645  11.71$  2.12$  6.93$
|221>   Q  0.6645  11.85$  2.65$  8.29$
|222>   Q  -1.3290  11.65$  2.7$  7.5$
|223>   Q  0.6645  4.59$  11.71$  14.55$
|224>   Q  0.6645  4.83$  10.94$  15.85$
|225>   Q  -1.3290  4.5$  11.55$  15.37$
|226>   Q  0.6645  4.01$  8.42$  9$
|227>   Q  0.6645  4.91$  8.1$  7.87$
|228>   Q  -1.3290  4.35$  7.9$  8.47$
|229>   Q  0.6645  14.54$  13.68$  15.06$
|230>   Q  0.6645  14.95$  14.93$  15.76$
|231>   Q  -1.3290  14.58$  14.19$  15.72$
|232>   Q  0.6645  13.09$  18.41$  10.68$
|233>   Q  0.6645  11.68$  18.05$  10.89$
|234>   Q  -1.3290  12.34$  18.56$  10.98$
|235>   Q  0.6645  16.09$  19.51$  14.17$
|236>   Q  0.6645  15.12$  19.68$  15.29$
|237>   Q  -1.3290  15.36$  19.36$  14.56$
|238>   Q  0.6645  19.56$  17.52$  11.65$
|239>   Q  0.6645  18.66$  16.8$  12.56$
|240>   Q  -1.3290  18.86$  17.42$  12.05$
|241>   Q  0.6645  5.7$  5.37$  6.41$
|242>   Q  0.6645  4.69$  5.13$  5.23$
|243>   Q  -1.3290  5.44$  5.35$  5.59$
|244>   Q  0.6645  9.74$  18.9$  17.61$
|245>   Q  0.6645  11.07$  18.07$  17.84$
|246>   Q  -1.3290  10.39$  18.56$  18.06$
|247>   Q  0.6645  0.53$  10.37$  7.82$
|248>   Q  0.6645  1.28$  10.13$  9.19$
|249>   Q  -1.3290  1.18$  10.16$  8.36$
|250>   Q  0.6645  7.34$  3.33$  10.7$
|251>   Q  0.6645  5.95$  3.89$  11.15$
|252>   Q  -1.3290  6.68$  3.84$  10.67$
|253>   Q  0.6645  2.17$  11.88$  16.03$
|254>   Q  0.6645  0.85$  12.79$  16.26$
|255>   Q  -1.3290  1.32$  12.1$  15.98$
|256>   Q  0.6645  18.37$  12.69$  14.76$
|257>   Q  0.6645  18.51$  12.59$  13.28$
|258>   Q  -1.3290  18.09$  12.7$  13.98$
|259>   Q  0.6645  16.35$  16.37$  3.8$
|260>   Q  0.6645  15.23$  16.56$  2.98$
|261>   Q  -1.3290  15.66$  16.1$  3.46$
|262>   Q  0.6645  15.56$  4.85$  3.51$
|263>   Q  0.6645  15.61$  6.14$  4.13$
|264>   Q  -1.3290  15.46$  5.34$  4.13$
|265>   Q  0.6645  20.1$  6.13$  6.07$
|266>   Q  0.6645  20.02$  6.81$  7.47$
|267>   Q  -1.3290  20.38$  6.59$  6.72$
|268>   Q  0.6645  9.9$  6.69$  19.7$
|269>   Q  0.6645  10.12$  5.95$  18.4$
|270>   Q  -1.3290  9.69$  6.39$  18.95$
|271>   Q  0.6645  11.66$  13.97$  17.09$
|272>   Q  0.6645  13.18$  13.84$  17.12$
|273>   Q  -1.3290  12.4$  13.76$  17.42$
|274>   Q  0.6645  5.53$  8.58$  14.38$
|275>   Q  0.6645  6.52$  8.15$  13.18$
|276>   Q  -1.3290  5.77$  8.38$  13.59$
|277>   Q  0.6645  8.01$  13.14$  17.99$
|278>   Q  0.6645  8.33$  14.15$  16.84$
|279>   Q  -1.3290  7.84$  13.65$  17.33$
|280>   Q  0.6645  15.54$  17.39$  14.99$
|281>   Q  0.6645  16.44$  16.18$  14.91$
|282>   Q  -1.3290  15.75$  16.6$  15.16$
|283>   Q  0.6645  3.28$  18.11$  14.54$
|284>   Q  0.6645  2.86$  16.6$  14.52$
|285>   Q  -1.3290  2.77$  17.44$  14.36$
|286>   Q  0.6645  16.45$  17.34$  16.9$
|287>   Q  0.6645  16.6$  18.3$  18.23$
|288>   Q  -1.3290  16.83$  17.86$  17.5$
|289>   Q  0.6645  17.52$  7.11$  11.8$
|290>   Q  0.6645  17.42$  8.58$  11.75$
|291>   Q  -1.3290  17.32$  7.84$  11.44$
|292>   Q  0.6645  20.47$  14.19$  12.62$
|293>   Q  0.6645  21.96$  14.36$  12.7$
|294>   Q  -1.3290  21.16$  14.62$  12.82$
|295>   Q  0.6645  13.19$  11.4$  3.48$
|296>   Q  0.6645  13.31$  12.84$  4.04$
|297>   Q  -1.3290  13.1$  12.26$  3.47$
|298>   Q  0.6645  7.72$  9.75$  18.87$
|299>   Q  0.6645  8.1$  8.33$  18.45$
|300>   Q  -1.3290  7.6$  8.99$  18.53$
|301>   Q  0.6645  12.91$  17.62$  16$
|302>   Q  0.6645  13.27$  18.63$  17.06$
|303>   Q  -1.3290  12.89$  17.93$  16.77$
|304>   Q  0.6645  1.84$  14.86$  16.21$
|305>   Q  0.6645  2.18$  14.08$  15.03$
|306>   Q  -1.3290  2.23$  14.74$  15.47$
|307>   Q  0.6645  15.07$  3.06$  1.63$
|308>   Q  0.6645  14.43$  4.39$  1.58$
|309>   Q  -1.3290  15.01$  3.89$  1.81$
|310>   Q  0.6645  19.45$  7.25$  9.81$
|311>   Q  0.6645  20.78$  7.97$  10.02$
|312>   Q  -1.3290  20.04$  7.81$  9.64$
|313>   Q  0.6645  17.95$  4.36$  9.44$
|314>   Q  0.6645  17.9$  5.77$  9.07$
|315>   Q  -1.3290  18.3$  5.1$  9.39$
|316>   Q  0.6645  11.07$  6.28$  6$
|317>   Q  0.6645  11.55$  4.91$  5.46$
|318>   Q  -1.3290  11.54$  5.75$  5.57$
|319>   Q  0.6645  13.39$  11.78$  19.2$
|320>   Q  0.6645  14.37$  12.9$  18.95$
|321>   Q  -1.3290  14.13$  12.12$  19.15$
|322>   Q  0.6645  8.81$  3.45$  6.04$
|323>   Q  0.6645  9.64$  3.25$  7.29$
|324>   Q  -1.3290  8.93$  3.37$  6.87$
|325>   Q  0.6645  12.89$  20.12$  12.6$
|326>   Q  0.6645  13.81$  20.57$  13.83$
|327>   Q  -1.3290  13.22$  20.65$  13.22$
|328>   Q  0.6645  9.79$  15.53$  17.76$
|329>   Q  0.6645  10.15$  15.98$  16.32$
|330>   Q  -1.3290  9.8$  15.47$  16.9$
|331>   Q  0.6645  19.58$  15.07$  9.35$
|332>   Q  0.6645  21.03$  14.86$  9$
|333>   Q  -1.3290  20.2$  15.11$  8.84$
|334>   Q  0.6645  9.36$  19.12$  12.47$
|335>   Q  0.6645  8.63$  19.58$  11.08$
|336>   Q  -1.3290  8.81$  19.1$  11.78$
|337>   Q  0.6645  17.71$  11.39$  8.98$
|338>   Q  0.6645  16.81$  12.19$  8.13$
|339>   Q  -1.3290  17.11$  11.91$  8.83$
|340>   Q  0.6645  1.13$  10.52$  21.34$
|341>   Q  0.6645  2.38$  10.74$  20.33$
|342>   Q  -1.3290  1.63$  10.41$  20.63$
|343>   Q  0.6645  6.32$  11.93$  21.99$
|344>   Q  0.6645  6.13$  13.17$  21.13$
|345>   Q  -1.3290  6.44$  12.4$  21.3$
|346>   Q  0.6645  3.72$  8.01$  5.74$
|347>   Q  0.6645  4.9$  7.21$  5.15$
|348>   Q  -1.3290  4.37$  7.88$  5.22$
|349>   Q  0.6645  5.34$  15.54$  21.05$
|350>   Q  0.6645  4.6$  14.57$  20.26$
|351>   Q  -1.3290  5.04$  14.78$  20.89$
|352>   Q  0.6645  20.8$  11.63$  3.09$
|353>   Q  0.6645  19.36$  12.07$  2.65$
|354>   Q  -1.3290  19.99$  11.83$  3.2$
|355>   Q  0.6645  7.67$  6.72$  2.81$
|356>   Q  0.6645  7.24$  5.81$  1.65$
|357>   Q  -1.3290  7.45$  6.53$  2.01$
|358>   Q  0.6645  5.24$  18.65$  14.75$
|359>   Q  0.6645  5.2$  19.78$  13.83$
|360>   Q  -1.3290  4.95$  19.35$  14.49$
|361>   Q  0.6645  4.68$  5.65$  8.51$
|362>   Q  0.6645  5.95$  4.76$  8.93$
|363>   Q  -1.3290  5.25$  5$  8.49$
|364>   Q  0.6645  17.32$  6.47$  13.73$
|365>   Q  0.6645  16.65$  5.79$  14.84$
|366>   Q  -1.3290  16.66$  6.25$  14.15$
|367>   Q  0.6645  2.27$  8.22$  15.4$
|368>   Q  0.6645  1.73$  8.68$  16.76$
|369>   Q  -1.3290  2.33$  8.4$  16.23$
|370>   Q  0.6645  7.62$  3.49$  19$
|371>   Q  0.6645  8.33$  4.91$  19.21$
|372>   Q  -1.3290  7.66$  4.33$  19.14$
|373>   Q  0.6645  14.15$  4.11$  5.06$
|374>   Q  0.6645  13.4$  3.36$  6.26$
|375>   Q  -1.3290  13.83$  3.43$  5.5$
|376>   Q  0.6645  4.25$  12.98$  4.73$
|377>   Q  0.6645  3.96$  13.82$  3.48$
|378>   Q  -1.3290  3.99$  13.64$  4.31$
|379>   Q  0.6645  16.69$  9.73$  13.91$
|380>   Q  0.6645  17.44$  10.99$  13.63$
|381>   Q  -1.3290  17.22$  10.19$  13.49$
|382>   Q  0.6645  13.5$  18.84$  7.27$
|383>   Q  0.6645  13.57$  18.23$  5.94$
|384>   Q  -1.3290  13.65$  18.24$  6.79$
|385>   Q  0.6645  12.22$  7.3$  18.41$
|386>   Q  0.6645  13.26$  8.3$  18.51$
|387>   Q  -1.3290  12.6$  7.91$  18.8$
|388>   Q  0.6645  11.43$  9.49$  3.79$
|389>   Q  0.6645  11.35$  10.35$  2.53$
|390>   Q  -1.3290  11.54$  9.67$  2.96$
|391>   Q  0.6645  6$  13.96$  15.9$
|392>   Q  0.6645  4.52$  14.39$  16.01$
|393>   Q  -1.3290  5.33$  14.44$  15.76$
|394>   Q  0.6645  5.69$  16.42$  15.61$
|395>   Q  0.6645  6.61$  17.56$  16.4$
|396>   Q  -1.3290  6.18$  17.16$  15.77$
|397>   Q  0.6645  7.84$  17.69$  7.99$
|398>   Q  0.6645  7.13$  17.52$  9.39$
|399>   Q  -1.3290  7.4$  17.95$  8.7$
|400>   Q  0.6645  15.75$  8.18$  2.91$
|401>   Q  0.6645  16.93$  8.22$  3.75$
|402>   Q  -1.3290  16.43$  7.86$  3.25$
|403>   Q  0.6645  12.91$  16.81$  1.34$
|404>   Q  0.6645  13.87$  15.64$  1.67$
|405>   Q  -1.3290  13.39$  16.13$  1.18$
|406>   Q  0.6645  5.56$  2.97$  7.11$
|407>   Q  0.6645  6.98$  2.37$  7.13$
|408>   Q  -1.3290  6.14$  2.35$  7.07$
|409>   Q  0.6645  11.51$  12.45$  2.62$
|410>   Q  0.6645  10.02$  12.74$  2.92$
|411>   Q  -1.3290  10.66$  12.48$  2.45$
|412>   Q  0.6645  5.11$  14.25$  13.62$
|413>   Q  0.6645  5.21$  15.17$  12.34$
|414>   Q  -1.3290  4.88$  14.56$  12.86$
|415>   Q  0.6645  12.42$  0.84$  13.22$
|416>   Q  0.6645  11.48$  1.17$  14.35$
|417>   Q  -1.3290  11.87$  1.32$  13.63$
|418>   Q  0.6645  17.75$  5.53$  16.9$
|419>   Q  0.6645  17.69$  4.11$  16.29$
|420>   Q  -1.3290  17.38$  4.86$  16.5$
|421>   Q  0.6645  16.71$  4.86$  1.32$
|422>   Q  0.6645  17.26$  6.22$  1.8$
|423>   Q  -1.3290  17.13$  5.6$  1.24$
|424>   Q  0.6645  12.86$  10.41$  0$
|425>   Q  0.6645  14.05$  11.25$  -0.63$
|426>   Q  -1.3290  13.63$  10.73$  -0.08$
|427>   Q  0.6645  9.59$  20.1$  7.41$
|428>   Q  0.6645  9.5$  20.72$  5.86$
|429>   Q  -1.3290  9.37$  20.17$  6.51$
|430>   Q  0.6645  11.03$  5.51$  13$
|431>   Q  0.6645  10.93$  4.62$  14.3$
|432>   Q  -1.3290  10.69$  4.93$  13.55$
|433>   Q  0.6645  7.09$  9.93$  4.44$
|434>   Q  0.6645  7.89$  8.67$  4.6$
|435>   Q  -1.3290  7.49$  9.36$  4.88$
|436>   Q  0.6645  9.21$  4.52$  15.94$
|437>   Q  0.6645  10.29$  4.22$  16.93$
|438>   Q  -1.3290  9.74$  4.02$  16.3$
|439>   Q  0.6645  9.61$  9.98$  0.46$
|440>   Q  0.6645  9.4$  10.97$  1.6$
|441>   Q  -1.3290  9.19$  10.3$  1.12$
|442>   Q  0.6645  19.19$  9.36$  4.94$
|443>   Q  0.6645  18.69$  10.53$  4.31$
|444>   Q  -1.3290  18.61$  9.76$  4.54$
|445>   Q  0.6645  11.01$  19.71$  9.8$
|446>   Q  0.6645  10.15$  20.78$  10.01$
|447>   Q  -1.3290  10.56$  20.36$  9.51$
|448>   Q  0.6645  2.18$  12.98$  12.54$
|449>   Q  0.6645  2.65$  14.45$  12.64$
|450>   Q  -1.3290  2.14$  13.82$  12.38$
|451>   Q  0.6645  4.76$  9.78$  5.11$
|452>   Q  0.6645  5.43$  10.92$  5.72$
|453>   Q  -1.3290  4.97$  10.59$  5.14$
|454>   Q  0.6645  17.84$  16.45$  10.79$
|455>   Q  0.6645  17.05$  15.2$  10.68$
|456>   Q  -1.3290  17.69$  15.67$  10.54$
|457>   Q  0.6645  15.41$  4.94$  19.53$
|458>   Q  0.6645  15.81$  4.38$  18.13$
|459>   Q  -1.3290  15.39$  4.4$  18.88$
|460>   Q  0.6645  2.85$  10.83$  2.14$
|461>   Q  0.6645  3.94$  10.92$  3.17$
|462>   Q  -1.3290  3.62$  10.73$  2.38$
|463>   Q  0.6645  19.22$  13.11$  0.55$
|464>   Q  0.6645  18.01$  13.12$  1.47$
|465>   Q  -1.3290  18.78$  13.31$  1.25$
|466>   Q  0.6645  7.18$  15.46$  10.44$
|467>   Q  0.6645  5.77$  15.48$  10.19$
|468>   Q  -1.3290  6.46$  15.79$  10.53$
|469>   Q  0.6645  9.35$  12.09$  19.47$
|470>   Q  0.6645  7.92$  12$  20.03$
|471>   Q  -1.3290  8.51$  11.99$  19.42$
|472>   Q  0.6645  6.04$  15.37$  5.58$
|473>   Q  0.6645  7.46$  15.71$  5.96$
|474>   Q  -1.3290  6.85$  15.2$  5.7$
|475>   Q  0.6645  2.2$  15.6$  9.33$
|476>   Q  0.6645  3.11$  16.58$  10.01$
|477>   Q  -1.3290  2.91$  16.05$  9.41$
|478>   Q  0.6645  10.6$  17.93$  2$
|479>   Q  0.6645  10.84$  16.49$  2.86$
|480>   Q  -1.3290  11.03$  17.29$  2.43$
|481>   Q  0.6645  7.12$  4.29$  4.43$
|482>   Q  0.6645  8.37$  3.68$  3.61$
|483>   Q  -1.3290  7.97$  4.12$  4.25$
|484>   Q  0.6645  19.6$  5.93$  12.41$
|485>   Q  0.6645  19.56$  7.14$  13.41$
|486>   Q  -1.3290  19.23$  6.54$  12.93$
|487>   Q  0.6645  13.78$  2.41$  15.86$
|488>   Q  0.6645  13.44$  2.31$  14.45$
|489>   Q  -1.3290  13.97$  2.44$  15.08$
|490>   Q  0.6645  9.51$  19.46$  15.31$
|491>   Q  0.6645  8.21$  20.23$  15.92$
|492>   Q  -1.3290  8.86$  19.65$  15.87$
|493>   Q  0.6645  11.46$  13.39$  20.68$
|494>   Q  0.6645  11.65$  13.09$  19.06$
|495>   Q  -1.3290  11.44$  12.92$  19.93$
|496>   Q  0.6645  7.18$  10.34$  1.59$
|497>   Q  0.6645  5.64$  10.51$  1.77$
|498>   Q  -1.3290  6.42$  10.79$  1.7$
|499>   Q  0.6645  10.59$  6.24$  21.93$
|500>   Q  0.6645  9.32$  6.88$  22.29$
|501>   Q  -1.3290  9.94$  6.71$  21.77$
|502>   Q  0.6645  20.29$  12.08$  6.56$
|503>   Q  0.6645  20.61$  10.62$  6.54$
|504>   Q  -1.3290  20.53$  11.36$  6.9$
|505>   Q  0.6645  10.04$  17.04$  18.96$
|506>   Q  0.6645  10.09$  15.99$  20.14$
|507>   Q  -1.3290  9.87$  16.32$  19.39$
|508>   Q  0.6645  15.71$  9.82$  16.95$
|509>   Q  0.6645  15.47$  10.79$  18.01$
|510>   Q  -1.3290  15.91$  10.46$  17.41$
|511>   Q  0.6645  4.97$  8.41$  20.38$
|512>   Q  0.6645  5.82$  8.36$  19.18$
|513>   Q  -1.3290  5.09$  8.48$  19.56$
|514>   Q  0.6645  13.14$  16.88$  18.85$
|515>   Q  0.6645  13.69$  16.24$  20.1$
|516>   Q  -1.3290  13.59$  16.86$  19.58$
|517>   Q  0.6645  15.49$  18.48$  6.97$
|518>   Q  0.6645  16.32$  19.7$  6.92$
|519>   Q  -1.3290  16.19$  18.88$  6.9$
|520>   Q  0.6645  7.73$  6.42$  15.91$
|521>   Q  0.6645  8.39$  5.76$  14.69$
|522>   Q  -1.3290  8.36$  6.27$  15.35$
|523>   Q  0.6645  17.33$  6.91$  5.64$
|524>   Q  0.6645  17.75$  5.5$  6.33$
|525>   Q  -1.3290  17.81$  6.19$  5.8$
|526>   Q  0.6645  6.36$  13.27$  6.56$
|527>   Q  0.6645  6.52$  12.09$  7.56$
|528>   Q  -1.3290  6.17$  12.53$  6.93$
|529>   Q  0.6645  3.64$  12.22$  10.27$
|530>   Q  0.6645  4.06$  12.98$  11.58$
|531>   Q  -1.3290  3.99$  12.32$  11.04$
|532>   Q  0.6645  5.01$  15.06$  17.73$
|533>   Q  0.6645  3.83$  15.87$  17.98$
|534>   Q  -1.3290  4.27$  15.18$  18.05$
|535>   Q  0.6645  9.62$  17.62$  6.53$
|536>   Q  0.6645  9.94$  16.36$  7.27$
|537>   Q  -1.3290  9.45$  16.88$  6.83$
|538>   Q  0.6645  -0.14$  10.88$  11$
|539>   Q  0.6645  1.18$  10.75$  11.56$
|540>   Q  -1.3290  0.59$  10.54$  11.06$
|541>   Q  0.6645  21.05$  9.48$  14.58$
|542>   Q  0.6645  21.88$  10.85$  14.63$
|543>   Q  -1.3290  21.2$  10.34$  14.44$
|544>   Q  0.6645  17.8$  11.37$  18.06$
|545>   Q  0.6645  19.1$  11.68$  17.54$
|546>   Q  -1.3290  18.59$  11.54$  18.15$
|547>   Q  0.6645  15.95$  12.97$  5.73$
|548>   Q  0.6645  17.46$  13.04$  5.77$
|549>   Q  -1.3290  16.72$  12.67$  5.69$
|550>   Q  0.6645  14.26$  13.57$  2.37$
|551>   Q  0.6645  15.36$  14.61$  2.51$
|552>   Q  -1.3290  14.93$  14.01$  2.09$
|553>   Q  0.6645  4.86$  7.06$  12.53$
|554>   Q  0.6645  4.66$  5.54$  12.21$
|555>   Q  -1.3290  4.63$  6.38$  12.06$
|556>   Q  0.6645  16.63$  2.96$  8.02$
|557>   Q  0.6645  15.93$  2.26$  9.25$
|558>   Q  -1.3290  16.59$  2.47$  8.72$
|559>   Q  0.6645  13.23$  7.88$  20.82$
|560>   Q  0.6645  14.12$  8.93$  21.72$
|561>   Q  -1.3290  13.89$  8.16$  21.35$
|562>   Q  0.6645  19.77$  11.61$  11.28$
|563>   Q  0.6645  20.49$  11.27$  12.66$
|564>   Q  -1.3290  20.13$  11.78$  12.03$
|565>   Q  0.6645  2.37$  7.7$  12.91$
|566>   Q  0.6645  1.95$  6.44$  13.76$
|567>   Q  -1.3290  1.98$  7.26$  13.53$
|568>   Q  0.6645  12.18$  20.64$  8.33$
|569>   Q  0.6645  12.83$  21.46$  7.13$
|570>   Q  -1.3290  12.78$  20.92$  7.8$
|571>   Q  0.6645  17.4$  7.79$  17.9$
|572>   Q  0.6645  17.21$  6.91$  19.15$
|573>   Q  -1.3290  17.55$  7.15$  18.43$
|574>   Q  0.6645  12.81$  1.46$  10.08$
|575>   Q  0.6645  11.38$  1.72$  10.42$
|576>   Q  -1.3290  12.1$  1.93$  10.09$
|577>   Q  0.6645  14.54$  8.56$  15.68$
|578>   Q  0.6645  15.84$  7.92$  15.04$
|579>   Q  -1.3290  15.37$  8.47$  15.51$
|580>   Q  0.6645  16.72$  7.75$  9.21$
|581>   Q  0.6645  16.52$  7.65$  7.71$
|582>   Q  -1.3290  16.59$  7.31$  8.49$
|583>   Q  0.6645  7.71$  13.49$  4.34$
|584>   Q  0.6645  7.49$  12.42$  3.22$
|585>   Q  -1.3290  7.93$  12.87$  3.81$
|586>   Q  0.6645  16.76$  12.05$  3.51$
|587>   Q  0.6645  16.16$  12.43$  2.07$
|588>   Q  -1.3290  16.64$  11.98$  2.66$
|589>   Q  0.6645  12.68$  18.5$  3.81$
|590>   Q  0.6645  13.76$  19.54$  3.81$
|591>   Q  -1.3290  13.33$  18.88$  4.11$
|592>   Q  0.6645  18.16$  14.73$  7.43$
|593>   Q  0.6645  18.22$  15.68$  6.21$
|594>   Q  -1.3290  17.87$  15.33$  6.88$
|595>   Q  0.6645  19.51$  8.46$  2.85$
|596>   Q  0.6645  19.72$  7.71$  1.52$
|597>   Q  -1.3290  19.94$  8.2$  2.19$
|598>   Q  0.6645  15.4$  10.38$  2.65$
|599>   Q  0.6645  14.13$  10.13$  1.79$
|600>   Q  -1.3290  14.71$  9.98$  2.43$
|601>   Q  0.6645  4.37$  7.44$  18.1$
|602>   Q  0.6645  3.5$  7.06$  16.89$
|603>   Q  -1.3290  4.03$  6.91$  17.53$
|604>   Q  0.6645  4.82$  11.62$  20.25$
|605>   Q  0.6645  4.45$  10.42$  19.41$
|606>   Q  -1.3290  4.29$  11.14$  19.81$
|607>   Q  0.6645  9.21$  15.01$  3.69$
|608>   Q  0.6645  10.29$  14.85$  4.8$
|609>   Q  -1.3290  10.02$  14.92$  4.02$
|610>   Q  0.6645  4.8$  8.77$  16.62$
|611>   Q  0.6645  6.25$  9.04$  16.96$
|612>   Q  -1.3290  5.54$  9.1$  16.5$
|613>   Q  0.6645  2.24$  10.72$  13.87$
|614>   Q  0.6645  3.1$  10.91$  12.65$
|615>   Q  -1.3290  2.46$  11.11$  13.16$
|616>   Q  0.6645  7.47$  18.56$  19.22$
|617>   Q  0.6645  7.9$  17.19$  18.87$
|618>   Q  -1.3290  7.41$  17.85$  18.81$
|619>   Q  0.6645  7.21$  0.48$  14.58$
|620>   Q  0.6645  7.05$  2.06$  14.26$
|621>   Q  -1.3290  7.4$  1.27$  14.25$
|622>   Q  0.6645  7.27$  0.78$  10.67$
|623>   Q  0.6645  7.51$  1.22$  12.16$
|624>   Q  -1.3290  7.57$  1.26$  11.31$
|625>   Q  0.6645  2.38$  7.4$  7.55$
|626>   Q  0.6645  1.3$  7.93$  6.63$
|627>   Q  -1.3290  2$  7.46$  6.82$
|628>   Q  0.6645  12.27$  8.13$  15.89$
|629>   Q  0.6645  13.15$  6.82$  15.87$
|630>   Q  -1.3290  12.9$  7.62$  16.15$
|631>   Q  0.6645  1.52$  13.48$  9.14$
|632>   Q  0.6645  1.19$  13.72$  10.7$
|633>   Q  -1.3290  1.07$  13.77$  9.82$
|634>   Q  0.6645  5.89$  8.05$  10.1$
|635>   Q  0.6645  7.13$  8.74$  10.78$
|636>   Q  -1.3290  6.34$  8.65$  10.44$
|637>   Q  0.6645  19.7$  12.98$  4.75$
|638>   Q  0.6645  19.96$  14.27$  5.59$
|639>   Q  -1.3290  19.62$  13.5$  5.39$
|640>   Q  0.6645  13.6$  6.36$  0.52$
|641>   Q  0.6645  12.51$  5.85$  1.49$
|642>   Q  -1.3290  13.07$  5.78$  0.82$
|643>   Q  0.6645  2.43$  13.12$  7$
|644>   Q  0.6645  2.31$  11.86$  7.84$
|645>   Q  -1.3290  2.63$  12.58$  7.6$
|646>   Q  0.6645  7.71$  16.07$  1.41$
|647>   Q  0.6645  8.6$  14.76$  1.04$
|648>   Q  -1.3290  8.12$  15.31$  1.53$
|649>   Q  0.6645  3.18$  2.79$  9.11$
|650>   Q  0.6645  4.3$  3.77$  9.49$
|651>   Q  -1.3290  3.58$  3.32$  9.61$
|652>   Q  0.6645  4.64$  17.61$  20.36$
|653>   Q  0.6645  6.05$  17.47$  19.83$
|654>   Q  -1.3290  5.47$  17.42$  20.43$
|655>   Q  0.6645  9.54$  6.95$  3.87$
|656>   Q  0.6645  8.53$  6.05$  4.73$
|657>   Q  -1.3290  8.81$  6.77$  4.3$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.470000   10.530000    9.440000
  H     10.430000   10.660000    9.190000
  H     11.700000    9.450000    9.550000
  C     11.850000   11.210000   10.720000
  H     12.900000   11.170000   10.930000
  H     11.560000   12.270000   10.540000
  C     11.150000   10.570000   11.950000
  H     11.940000   10.250000   12.600000
  H     10.550000    9.780000   11.480000
  C     10.010000   11.340000   12.610000
  H      9.150000   11.390000   11.940000
  H     10.360000   12.360000   12.850000
  O      9.630000   10.680000   13.860000
  H      8.920000   11.240000   14.260000
  O     12.310000   11.110000    8.380000
  H     12.190000   10.620000    7.560000
  O     13.130000   13.530000    7.490000
  H     13.550000   14.140000    8.210000
  H     12.920000   12.650000    7.840000
  O      8.840000   14.470000   12.710000
  H      8.490000   15.340000   12.930000
  H      8.410000   13.880000   13.360000
  O     12.900000   14.700000   10.240000
  H     13.870000   14.690000   10.200000
  H     12.610000   14.600000   11.180000
  O     12.390000    6.950000    9.200000
  H     13.070000    7.390000    9.670000
  H     12.900000    6.210000    8.800000
  O     11.720000   14.640000   12.610000
  H     10.790000   14.640000   12.760000
  H     12.090000   15.380000   13.130000
  O     10.600000   17.280000   14.890000
  H     11.330000   17.330000   14.330000
  H      9.820000   17.460000   14.310000
  O     11.190000    9.910000    5.620000
  H     10.540000   10.560000    5.900000
  H     11.100000    9.130000    6.190000
  O     13.250000   16.740000   13.710000
  H     13.800000   17.120000   12.980000
  H     13.870000   16.230000   14.200000
  O     15.020000   16.070000    8.300000
  H     14.560000   16.750000    7.830000
  H     15.890000   16.000000    7.840000
  O     13.870000   14.060000    5.090000
  H     14.340000   14.850000    4.880000
  H     13.680000   14.010000    6.050000
  O     14.270000    3.960000    9.880000
  H     14.320000    4.130000    8.950000
  H     13.450000    3.440000   10.030000
  O     10.620000    7.590000    7.210000
  H      9.870000    7.590000    7.780000
  H     11.310000    7.240000    7.780000
  O     13.730000    8.130000   11.190000
  H     14.240000    8.950000   11.210000
  H     14.310000    7.520000   11.670000
  O     10.560000    8.530000   15.010000
  H     10.180000    9.370000   14.780000
  H      9.810000    7.920000   15.060000
  O     14.690000   17.460000   10.650000
  H     14.930000   16.810000   10.000000
  H     15.490000   18.060000   10.610000
  O      6.970000   12.520000   10.440000
  H      7.140000   11.790000    9.830000
  H      6.080000   12.870000   10.230000
  O      7.890000   12.660000   14.660000
  H      7.020000   12.370000   14.280000
  H      7.850000   12.510000   15.610000
  O      7.750000   10.700000    8.320000
  H      8.270000   11.010000    7.540000
  H      7.450000    9.810000    8.090000
  O     13.970000   12.950000   13.290000
  H     14.070000   12.100000   12.880000
  H     13.040000   13.220000   13.050000
  O      5.990000   11.260000   12.920000
  H      6.050000   10.330000   12.700000
  H      6.420000   11.770000   12.210000
  O     15.050000   10.600000   11.770000
  H     15.410000   11.040000   10.970000
  H     15.750000   10.480000   12.420000
  O      8.700000   14.660000   10.050000
  H      8.970000   14.490000   11.000000
  H      8.240000   13.850000    9.890000
  O     15.600000   13.860000   10.730000
  H     15.140000   13.470000   11.550000
  H     15.900000   13.110000   10.210000
  O      8.300000    8.590000   12.320000
  H      8.370000    7.580000   12.480000
  H      8.680000    9.090000   13.040000
  O      9.740000    6.740000   10.210000
  H      9.810000    6.930000   11.150000
  H     10.620000    6.770000    9.820000
  O     13.800000    9.240000    5.030000
  H     13.910000    9.400000    4.060000
  H     12.840000    9.340000    5.210000
  O     11.160000    7.300000   12.570000
  H     11.690000    7.700000   11.880000
  H     11.180000    7.960000   13.250000
  O     14.510000    5.330000    7.500000
  H     14.410000    5.650000    6.610000
  H     15.070000    5.960000    8.000000
  O      8.150000   16.900000   13.640000
  H      7.490000   17.060000   14.310000
  H      8.060000   17.560000   12.900000
  O     10.410000   14.130000    7.610000
  H     10.020000   14.470000    8.430000
  H     11.370000   14.030000    7.820000
  O     10.840000   16.750000   10.060000
  H     10.040000   16.480000   10.440000
  H     11.440000   15.900000   10.000000
  Q      4.630000    2.920000   12.670000
  Q      5.470000    3.700000   13.670000
  Q      5.130000    3.540000   12.920000
  Q      7.340000    7.380000    7.560000
  Q      7.040000    8.570000    6.580000
  Q      6.950000    8.100000    7.260000
  Q      8.330000    5.950000    9.020000
  Q      8.110000    5.110000    7.790000
  Q      8.130000    5.830000    8.180000
  Q     19.820000   10.940000    8.610000
  Q     19.710000    9.660000    9.350000
  Q     19.540000   10.470000    9.220000
  Q      3.180000    6.250000   10.660000
  Q      2.650000    4.990000   10.110000
  Q      2.590000    5.820000   10.350000
  Q     11.760000    7.560000    2.700000
  Q     11.830000    6.530000    3.880000
  Q     11.760000    6.790000    3.080000
  Q     17.320000    3.190000    5.530000
  Q     16.140000    4.230000    5.720000
  Q     16.770000    3.670000    5.980000
  Q     11.580000   15.070000    0.430000
  Q     10.590000   14.030000    0.970000
  Q     10.910000   14.580000    0.410000
  Q      9.810000   20.800000   13.090000
  Q     11.180000   20.680000   13.800000
  Q     10.390000   20.470000   13.620000
  Q      4.810000   20.090000    8.750000
  Q      5.220000   18.640000    8.770000
  Q      4.670000   19.270000    8.810000
  Q      4.100000   10.050000   11.120000
  Q      4.460000    9.260000   12.320000
  Q      3.940000    9.580000   11.770000
  Q      5.400000   10.380000    9.030000
  Q      4.390000   11.010000    7.970000
  Q      4.660000   10.590000    8.670000
  Q      8.660000   12.110000    5.630000
  Q      9.760000   12.610000    6.730000
  Q      9.240000   12.050000    6.310000
  Q     14.490000    5.240000   11.600000
  Q     15.280000    5.710000   12.900000
  Q     14.590000    5.530000   12.390000
  Q      4.270000   14.630000    9.090000
  Q      4.780000   13.340000    8.400000
  Q      4.820000   13.990000    8.930000
  Q      7.540000    5.050000   11.900000
  Q      8.800000    5.250000   12.780000
  Q      8.030000    5.410000   12.470000
  Q     10.690000    9.450000   20.640000
  Q     11.040000   11.000000   20.790000
  Q     11.030000   10.160000   21.020000
  Q      6.590000    5.340000   17.760000
  Q      5.620000    5.970000   17.010000
  Q      6.360000    5.690000   17.080000
  Q     18.940000   17.130000    8.800000
  Q     18.110000   18.170000    8.050000
  Q     18.770000   17.900000    8.520000
  Q     13.370000    5.560000   14.220000
  Q     13.690000    4.230000   15.040000
  Q     13.390000    5.020000   14.910000
  Q      3.230000   13.530000   17.840000
  Q      3.080000   12.200000   18.610000
  Q      2.820000   12.830000   18.110000
  Q      9.460000    0.910000   11.180000
  Q     10.330000    0.920000   12.350000
  Q     10.050000    0.580000   11.660000
  Q     20.340000   12.950000   16.380000
  Q     20.230000   11.570000   15.660000
  Q     19.940000   12.310000   16.030000
  Q     12.350000    4.710000   17.720000
  Q     11.630000    4.320000   18.980000
  Q     11.680000    4.710000   18.230000
  Q      4.950000    3.030000   15.580000
  Q      6.140000    4.030000   16.040000
  Q      5.770000    3.320000   15.650000
  Q     21.500000    9.020000    5.000000
  Q     20.710000    8.230000    6.100000
  Q     20.940000    8.930000    5.620000
  Q     17.670000   14.960000   14.150000
  Q     18.390000   15.990000   15.060000
  Q     18.000000   15.720000   14.350000
  Q     15.420000    8.770000    5.870000
  Q     16.840000    9.270000    6.050000
  Q     16.210000    8.720000    6.110000
  Q     11.710000    2.120000    6.930000
  Q     11.850000    2.650000    8.290000
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  Q      4.010000    8.420000    9.000000
  Q      4.910000    8.100000    7.870000
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  Q     14.950000   14.930000   15.760000
  Q     14.580000   14.190000   15.720000
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  Q     15.120000   19.680000   15.290000
  Q     15.360000   19.360000   14.560000
  Q     19.560000   17.520000   11.650000
  Q     18.660000   16.800000   12.560000
  Q     18.860000   17.420000   12.050000
  Q      5.700000    5.370000    6.410000
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  Q      9.740000   18.900000   17.610000
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  Q      7.340000    3.330000   10.700000
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  Q      6.680000    3.840000   10.670000
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  Q      0.850000   12.790000   16.260000
  Q      1.320000   12.100000   15.980000
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  Q      5.770000    8.380000   13.590000
  Q      8.010000   13.140000   17.990000
  Q      8.330000   14.150000   16.840000
  Q      7.840000   13.650000   17.330000
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  Q     16.440000   16.180000   14.910000
  Q     15.750000   16.600000   15.160000
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  Q      8.100000    8.330000   18.450000
  Q      7.600000    8.990000   18.530000
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  Q     11.540000    5.750000    5.570000
  Q     13.390000   11.780000   19.200000
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  Q      8.810000    3.450000    6.040000
  Q      9.640000    3.250000    7.290000
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  Q     13.220000   20.650000   13.220000
  Q      9.790000   15.530000   17.760000
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  Q      9.800000   15.470000   16.900000
  Q     19.580000   15.070000    9.350000
  Q     21.030000   14.860000    9.000000
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  Q      8.630000   19.580000   11.080000
  Q      8.810000   19.100000   11.780000
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  Q      1.130000   10.520000   21.340000
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  Q      5.240000   18.650000   14.750000
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  Q      4.680000    5.650000    8.510000
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  Q      5.250000    5.000000    8.490000
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  Q      7.620000    3.490000   19.000000
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  Q     13.830000    3.430000    5.500000
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  Q      4.300000    3.770000    9.490000
  Q      3.580000    3.320000    9.610000
  Q      4.640000   17.610000   20.360000
  Q      6.050000   17.470000   19.830000
  Q      5.470000   17.420000   20.430000
  Q      9.540000    6.950000    3.870000
  Q      8.530000    6.050000    4.730000
  Q      8.810000    6.770000    4.300000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.675159   19.898816   17.839015
   1 H     1.0000    0     1.008   19.709844   20.144481   17.366583
   2 H     1.0000    0     1.008   22.109796   17.857912   18.046885
   3 C     6.0000    0    12.011   22.393255   21.183830   20.257864
   4 H     1.0000    0     1.008   24.377467   21.108241   20.654707
   5 H     1.0000    0     1.008   21.845234   23.186940   19.917713
   6 C     6.0000    0    12.011   21.070446   19.974405   22.582227
   7 H     1.0000    0     1.008   22.563330   19.369693   23.810549
   8 H     1.0000    0     1.008   19.936611   18.481522   21.694056
   9 C     6.0000    0    12.011   18.916159   21.429494   23.829447
  10 H     1.0000    0     1.008   17.290994   21.523981   22.563330
  11 H     1.0000    0     1.008   19.577563   23.357015   24.282981
  12 O     8.0000    0    15.999   18.198063   20.182275   26.191604
  13 H     1.0000    0     1.008   16.856357   21.240522   26.947495
  14 O     8.0000    0    15.999   23.262529   20.994857   15.835905
  15 H     1.0000    0     1.008   23.035762   20.068892   14.286330
  16 O     8.0000    0    15.999   24.812104   25.567995   14.154049
  17 H     1.0000    0     1.008   25.605789   26.720728   15.514652
  18 H     1.0000    0     1.008   24.415262   23.905036   14.815453
  19 O     8.0000    0    15.999   16.705179   27.344337   24.018419
  20 H     1.0000    0     1.008   16.043775   28.988399   24.434159
  21 H     1.0000    0     1.008   15.892597   26.229399   25.246741
  22 O     8.0000    0    15.999   24.377467   27.778974   19.350796
  23 H     1.0000    0     1.008   26.210501   27.760077   19.275207
  24 H     1.0000    0     1.008   23.829447   27.590002   21.127138
  25 O     8.0000    0    15.999   23.413707   13.133597   17.385480
  26 H     1.0000    0     1.008   24.698721   13.965076   18.273652
  27 H     1.0000    0     1.008   24.377467   11.735199   16.629590
  28 O     8.0000    0    15.999   22.147590   27.665591   23.829447
  29 H     1.0000    0     1.008   20.390145   27.665591   24.112905
  30 H     1.0000    0     1.008   22.846789   29.063988   24.812104
  31 O     8.0000    0    15.999   20.031097   32.654468   28.138022
  32 H     1.0000    0     1.008   21.410597   32.748954   27.079775
  33 H     1.0000    0     1.008   18.557111   32.994618   27.041981
  34 O     8.0000    0    15.999   21.146035   18.727186   10.620261
  35 H     1.0000    0     1.008   19.917713   19.955508   11.149384
  36 H     1.0000    0     1.008   20.975960   17.253200   11.697405
  37 O     8.0000    0    15.999   25.038871   31.634015   25.908145
  38 H     1.0000    0     1.008   26.078221   32.352111   24.528645
  39 H     1.0000    0     1.008   26.210501   30.670255   26.834111
  40 O     8.0000    0    15.999   28.383687   30.367899   15.684727
  41 H     1.0000    0     1.008   27.514413   31.652913   14.796556
  42 H     1.0000    0     1.008   30.027748   30.235618   14.815453
  43 O     8.0000    0    15.999   26.210501   26.569549    9.618706
  44 H     1.0000    0     1.008   27.098673   28.062433    9.221864
  45 H     1.0000    0     1.008   25.851454   26.475063   11.432843
  46 O     8.0000    0    15.999   26.966392    7.483315   18.670494
  47 H     1.0000    0     1.008   27.060878    7.804569   16.913049
  48 H     1.0000    0     1.008   25.416817    6.500658   18.953953
  49 O     8.0000    0    15.999   20.068892   14.343021   13.624925
  50 H     1.0000    0     1.008   18.651597   14.343021   14.702069
  51 H     1.0000    0     1.008   21.372803   13.681617   14.702069
  52 O     8.0000    0    15.999   25.945940   15.363473   21.146035
  53 H     1.0000    0     1.008   26.909700   16.913049   21.183830
  54 H     1.0000    0     1.008   27.041981   14.210741   22.053104
  55 O     8.0000    0    15.999   19.955508   16.119364   28.364789
  56 H     1.0000    0     1.008   19.237412   17.706734   27.930152
  57 H     1.0000    0     1.008   18.538213   14.966631   28.459276
  58 O     8.0000    0    15.999   27.760077   32.994618   20.125583
  59 H     1.0000    0     1.008   28.213611   31.766296   18.897261
  60 H     1.0000    0     1.008   29.271858   34.128454   20.049994
  61 O     8.0000    0    15.999   13.171391   23.659371   19.728741
  62 H     1.0000    0     1.008   13.492645   22.279871   18.576008
  63 H     1.0000    0     1.008   11.489535   24.320775   19.331898
  64 O     8.0000    0    15.999   14.909939   23.923933   27.703385
  65 H     1.0000    0     1.008   13.265877   23.375912   26.985289
  66 H     1.0000    0     1.008   14.834350   23.640474   29.498625
  67 O     8.0000    0    15.999   14.645378   20.220070   15.722521
  68 H     1.0000    0     1.008   15.628035   20.805885   14.248535
  69 H     1.0000    0     1.008   14.078460   18.538213   15.287884
  70 O     8.0000    0    15.999   26.399474   24.471953   25.114460
  71 H     1.0000    0     1.008   26.588447   22.865686   24.339673
  72 H     1.0000    0     1.008   24.642029   24.982179   24.660926
  73 O     8.0000    0    15.999   11.319460   21.278316   24.415262
  74 H     1.0000    0     1.008   11.432843   19.520871   23.999522
  75 H     1.0000    0     1.008   12.132042   22.242077   23.073556
  76 O     8.0000    0    15.999   28.440378   20.031097   22.242077
  77 H     1.0000    0     1.008   29.120680   20.862577   20.730296
  78 H     1.0000    0     1.008   29.763187   19.804330   23.470399
  79 O     8.0000    0    15.999   16.440617   27.703385   18.991748
  80 H     1.0000    0     1.008   16.950843   27.382132   20.786987
  81 H     1.0000    0     1.008   15.571343   26.172707   18.689391
  82 O     8.0000    0    15.999   29.479728   26.191604   20.276761
  83 H     1.0000    0     1.008   28.610454   25.454611   21.826337
  84 H     1.0000    0     1.008   30.046646   24.774310   19.294104
  85 O     8.0000    0    15.999   15.684727   16.232747   23.281426
  86 H     1.0000    0     1.008   15.817008   14.324124   23.583782
  87 H     1.0000    0     1.008   16.402823   17.177611   24.642029
  88 O     8.0000    0    15.999   18.405933   12.736754   19.294104
  89 H     1.0000    0     1.008   18.538213   13.095802   21.070446
  90 H     1.0000    0     1.008   20.068892   12.793446   18.557111
  91 O     8.0000    0    15.999   26.078221   17.461069    9.505322
  92 H     1.0000    0     1.008   26.286091   17.763426    7.672288
  93 H     1.0000    0     1.008   24.264084   17.650042    9.845473
  94 O     8.0000    0    15.999   21.089344   13.795001   23.753858
  95 H     1.0000    0     1.008   22.090899   14.550891   22.449946
  96 H     1.0000    0     1.008   21.127138   15.042220   25.038871
  97 O     8.0000    0    15.999   27.419926   10.072240   14.172946
  98 H     1.0000    0     1.008   27.230954   10.676953   12.491090
  99 H     1.0000    0     1.008   28.478173   11.262768   15.117809
 100 O     8.0000    0    15.999   15.401268   31.936372   25.775864
 101 H     1.0000    0     1.008   14.154049   32.238728   27.041981
 102 H     1.0000    0     1.008   15.231193   33.183591   24.377467
 103 O     8.0000    0    15.999   19.672049   26.701830   14.380816
 104 H     1.0000    0     1.008   18.935056   27.344337   15.930391
 105 H     1.0000    0     1.008   21.486186   26.512858   14.777658
 106 O     8.0000    0    15.999   20.484631   31.652913   19.010645
 107 H     1.0000    0     1.008   18.972850   31.142687   19.728741
 108 H     1.0000    0     1.008   21.618467   30.046646   18.897261
 109 Q     0.6645    0     0.000    8.749432    5.518000   23.942830
 110 Q     0.6645    0     0.000   10.336802    6.991987   25.832556
 111 Q    -1.3290    0     0.000    9.694295    6.689631   24.415262
 112 Q     0.6645    0     0.000   13.870590   13.946179   14.286330
 113 Q     0.6645    0     0.000   13.303672   16.194953   12.434398
 114 Q    -1.3290    0     0.000   13.133597   15.306782   13.719412
 115 Q     0.6645    0     0.000   15.741419   11.243870   17.045330
 116 Q     0.6645    0     0.000   15.325679    9.656501   14.720967
 117 Q    -1.3290    0     0.000   15.363473   11.017103   15.457960
 118 Q     0.6645    0     0.000   37.454372   20.673604   16.270542
 119 Q     0.6645    0     0.000   37.246502   18.254754   17.668939
 120 Q    -1.3290    0     0.000   36.925249   19.785433   17.423275
 121 Q     0.6645    0     0.000    6.009329   11.810788   20.144481
 122 Q     0.6645    0     0.000    5.007774    9.429733   19.105131
 123 Q    -1.3290    0     0.000    4.894391   10.998206   19.558665
 124 Q     0.6645    0     0.000   22.223179   14.286330    5.102261
 125 Q     0.6645    0     0.000   22.355460   12.339912    7.332137
 126 Q    -1.3290    0     0.000   22.223179   12.831240    5.820356
 127 Q     0.6645    0     0.000   32.730057    6.028226   10.450186
 128 Q     0.6645    0     0.000   30.500180    7.993542   10.809233
 129 Q    -1.3290    0     0.000   31.690707    6.935295   11.300562
 130 Q     0.6645    0     0.000   21.883029   28.478173    0.812582
 131 Q     0.6645    0     0.000   20.012200   26.512858    1.833034
 132 Q    -1.3290    0     0.000   20.616912   27.552207    0.774788
 133 Q     0.6645    0     0.000   18.538213   39.306304   24.736515
 134 Q     0.6645    0     0.000   21.127138   39.079536   26.078221
 135 Q    -1.3290    0     0.000   19.634255   38.682694   25.738070
 136 Q     0.6645    0     0.000    9.089583   37.964598   16.535104
 137 Q     0.6645    0     0.000    9.864370   35.224495   16.572898
 138 Q    -1.3290    0     0.000    8.825021   36.415023   16.648487
 139 Q     0.6645    0     0.000    7.747877   18.991748   21.013755
 140 Q     0.6645    0     0.000    8.428179   17.498864   23.281426
 141 Q    -1.3290    0     0.000    7.445521   18.103576   22.242077
 142 Q     0.6645    0     0.000   10.204521   19.615357   17.064227
 143 Q     0.6645    0     0.000    8.295898   20.805885   15.061117
 144 Q    -1.3290    0     0.000    8.806124   20.012200   16.383926
 145 Q     0.6645    0     0.000   16.365028   22.884583   10.639158
 146 Q     0.6645    0     0.000   18.443727   23.829447   12.717857
 147 Q    -1.3290    0     0.000   17.461069   22.771200   11.924172
 148 Q     0.6645    0     0.000   27.382132    9.902165   21.920823
 149 Q     0.6645    0     0.000   28.875015   10.790336   24.377467
 150 Q    -1.3290    0     0.000   27.571104   10.450186   23.413707
 151 Q     0.6645    0     0.000    8.069131   27.646693   17.177611
 152 Q     0.6645    0     0.000    9.032891   25.208947   15.873700
 153 Q    -1.3290    0     0.000    9.108480   26.437269   16.875254
 154 Q     0.6645    0     0.000   14.248535    9.543117   22.487741
 155 Q     0.6645    0     0.000   16.629590    9.921062   24.150700
 156 Q    -1.3290    0     0.000   15.174501   10.223418   23.564885
 157 Q     0.6645    0     0.000   20.201172   17.857912   39.003947
 158 Q     0.6645    0     0.000   20.862577   20.786987   39.287406
 159 Q    -1.3290    0     0.000   20.843679   19.199618   39.722043
 160 Q     0.6645    0     0.000   12.453295   10.091138   33.561536
 161 Q     0.6645    0     0.000   10.620261   11.281665   32.144242
 162 Q    -1.3290    0     0.000   12.018658   10.752542   32.276522
 163 Q     0.6645    0     0.000   35.791413   32.371009   16.629590
 164 Q     0.6645    0     0.000   34.222940   34.336324   15.212295
 165 Q    -1.3290    0     0.000   35.470160   33.826098   16.100467
 166 Q     0.6645    0     0.000   25.265638   10.506877   26.871906
 167 Q     0.6645    0     0.000   25.870351    7.993542   28.421481
 168 Q    -1.3290    0     0.000   25.303433    9.486425   28.175817
 169 Q     0.6645    0     0.000    6.103815   25.567995   33.712714
 170 Q     0.6645    0     0.000    5.820356   23.054659   35.167803
 171 Q    -1.3290    0     0.000    5.329028   24.245186   34.222940
 172 Q     0.6645    0     0.000   17.876809    1.719651   21.127138
 173 Q     0.6645    0     0.000   19.520871    1.738548   23.338118
 174 Q    -1.3290    0     0.000   18.991748    1.096041   22.034207
 175 Q     0.6645    0     0.000   38.437030   24.471953   30.953714
 176 Q     0.6645    0     0.000   38.229160   21.864131   29.593111
 177 Q    -1.3290    0     0.000   37.681139   23.262529   30.292310
 178 Q     0.6645    0     0.000   23.338118    8.900610   33.485947
 179 Q     0.6645    0     0.000   21.977515    8.163617   35.867002
 180 Q    -1.3290    0     0.000   22.072001    8.900610   34.449707
 181 Q     0.6645    0     0.000    9.354144    5.725870   29.441933
 182 Q     0.6645    0     0.000   11.602918    7.615596   30.311207
 183 Q    -1.3290    0     0.000   10.903720    6.273891   29.574214
 184 Q     0.6645    0     0.000   40.629112   17.045330    9.448631
 185 Q     0.6645    0     0.000   39.136228   15.552446   11.527329
 186 Q    -1.3290    0     0.000   39.570865   16.875254   10.620261
 187 Q     0.6645    0     0.000   33.391461   28.270303   26.739625
 188 Q     0.6645    0     0.000   34.752064   30.216721   28.459276
 189 Q    -1.3290    0     0.000   34.015070   29.706495   27.117570
 190 Q     0.6645    0     0.000   29.139577   16.572898   11.092692
 191 Q     0.6645    0     0.000   31.822988   17.517761   11.432843
 192 Q    -1.3290    0     0.000   30.632461   16.478412   11.546227
 193 Q     0.6645    0     0.000   22.128693    4.006219   13.095802
 194 Q     0.6645    0     0.000   22.393255    5.007774   15.665830
 195 Q    -1.3290    0     0.000   22.015309    5.102261   14.172946
 196 Q     0.6645    0     0.000    8.673843   22.128693   27.495515
 197 Q     0.6645    0     0.000    9.127377   20.673604   29.952159
 198 Q    -1.3290    0     0.000    8.503768   21.826337   29.045091
 199 Q     0.6645    0     0.000    7.577802   15.911494   17.007535
 200 Q     0.6645    0     0.000    9.278555   15.306782   14.872145
 201 Q    -1.3290    0     0.000    8.220309   14.928836   16.005980
 202 Q     0.6645    0     0.000   27.476618   25.851454   28.459276
 203 Q     0.6645    0     0.000   28.251406   28.213611   29.782084
 204 Q    -1.3290    0     0.000   27.552207   26.815214   29.706495
 205 Q     0.6645    0     0.000   24.736515   34.789858   20.182275
 206 Q     0.6645    0     0.000   22.072001   34.109557   20.579118
 207 Q    -1.3290    0     0.000   23.319220   35.073317   20.749193
 208 Q     0.6645    0     0.000   30.405693   36.868557   26.777419
 209 Q     0.6645    0     0.000   28.572659   37.189810   28.893913
 210 Q    -1.3290    0     0.000   29.026193   36.585098   27.514413
 211 Q     0.6645    0     0.000   36.963043   33.108002   22.015309
 212 Q     0.6645    0     0.000   35.262290   31.747399   23.734960
 213 Q    -1.3290    0     0.000   35.640235   32.919029   22.771200
 214 Q     0.6645    0     0.000   10.771439   10.147829   12.113145
 215 Q     0.6645    0     0.000    8.862816    9.694295    9.883268
 216 Q    -1.3290    0     0.000   10.280110   10.110035   10.563569
 217 Q     0.6645    0     0.000   18.405933   35.715824   33.278077
 218 Q     0.6645    0     0.000   20.919268   34.147351   33.712714
 219 Q    -1.3290    0     0.000   19.634255   35.073317   34.128454
 220 Q     0.6645    0     0.000    1.001555   19.596460   14.777658
 221 Q     0.6645    0     0.000    2.418849   19.142926   17.366583
 222 Q    -1.3290    0     0.000    2.229877   19.199618   15.798110
 223 Q     0.6645    0     0.000   13.870590    6.292788   20.220070
 224 Q     0.6645    0     0.000   11.243870    7.351035   21.070446
 225 Q    -1.3290    0     0.000   12.623371    7.256548   20.163378
 226 Q     0.6645    0     0.000    4.100706   22.449946   30.292310
 227 Q     0.6645    0     0.000    1.606267   24.169597   30.726947
 228 Q    -1.3290    0     0.000    2.494438   22.865686   30.197824
 229 Q     0.6645    0     0.000   34.714269   23.980625   27.892358
 230 Q     0.6645    0     0.000   34.978831   23.791652   25.095563
 231 Q    -1.3290    0     0.000   34.185146   23.999522   26.418371
 232 Q     0.6645    0     0.000   30.897022   30.934817    7.180959
 233 Q     0.6645    0     0.000   28.780529   31.293865    5.631384
 234 Q    -1.3290    0     0.000   29.593111   30.424591    6.538452
 235 Q     0.6645    0     0.000   29.404139    9.165172    6.632939
 236 Q     0.6645    0     0.000   29.498625   11.602918    7.804569
 237 Q    -1.3290    0     0.000   29.215166   10.091138    7.804569
 238 Q     0.6645    0     0.000   37.983495   11.584021   11.470638
 239 Q     0.6645    0     0.000   37.832317   12.869035   14.116254
 240 Q    -1.3290    0     0.000   38.512619   12.453295   12.698960
 241 Q     0.6645    0     0.000   18.708289   12.642268   37.227605
 242 Q     0.6645    0     0.000   19.124028   11.243870   34.770961
 243 Q    -1.3290    0     0.000   18.311446   12.075350   35.810310
 244 Q     0.6645    0     0.000   22.034207   26.399474   32.295420
 245 Q     0.6645    0     0.000   24.906590   26.153810   32.352111
 246 Q    -1.3290    0     0.000   23.432604   26.002632   32.919029
 247 Q     0.6645    0     0.000   10.450186   16.213850   27.174262
 248 Q     0.6645    0     0.000   12.321014   15.401268   24.906590
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 498 Q    -1.3290    0     0.000   33.656022   11.697405   10.960412
 499 Q     0.6645    0     0.000   12.018658   25.076666   12.396603
 500 Q     0.6645    0     0.000   12.321014   22.846789   14.286330
 501 Q    -1.3290    0     0.000   11.659610   23.678268   13.095802
 502 Q     0.6645    0     0.000    6.878603   23.092453   19.407487
 503 Q     0.6645    0     0.000    7.672288   24.528645   21.883029
 504 Q    -1.3290    0     0.000    7.540007   23.281426   20.862577
 505 Q     0.6645    0     0.000    9.467528   28.459276   33.504844
 506 Q     0.6645    0     0.000    7.237651   29.989954   33.977276
 507 Q    -1.3290    0     0.000    8.069131   28.686043   34.109557
 508 Q     0.6645    0     0.000   18.179165   33.296974   12.339912
 509 Q     0.6645    0     0.000   18.783878   30.915920   13.738309
 510 Q    -1.3290    0     0.000   17.857912   31.898577   12.906829
 511 Q     0.6645    0     0.000   -0.264562   20.560220   20.786987
 512 Q     0.6645    0     0.000    2.229877   20.314556   21.845234
 513 Q    -1.3290    0     0.000    1.114938   19.917713   20.900371
 514 Q     0.6645    0     0.000   39.778735   17.914604   27.552207
 515 Q     0.6645    0     0.000   41.347208   20.503529   27.646693
 516 Q    -1.3290    0     0.000   40.062194   19.539768   27.287645
 517 Q     0.6645    0     0.000   33.637125   21.486186   34.128454
 518 Q     0.6645    0     0.000   36.093769   22.072001   33.145796
 519 Q    -1.3290    0     0.000   35.130009   21.807440   34.298529
 520 Q     0.6645    0     0.000   30.141132   24.509748   10.828131
 521 Q     0.6645    0     0.000   32.994618   24.642029   10.903720
 522 Q    -1.3290    0     0.000   31.596221   23.942830   10.752542
 523 Q     0.6645    0     0.000   26.947495   25.643584    4.478651
 524 Q     0.6645    0     0.000   29.026193   27.608899    4.743213
 525 Q    -1.3290    0     0.000   28.213611   26.475063    3.949528
 526 Q     0.6645    0     0.000    9.184069   13.341467   23.678268
 527 Q     0.6645    0     0.000    8.806124   10.469083   23.073556
 528 Q    -1.3290    0     0.000    8.749432   12.056453   22.790097
 529 Q     0.6645    0     0.000   31.426146    5.593589   15.155604
 530 Q     0.6645    0     0.000   30.103337    4.270781   17.479967
 531 Q    -1.3290    0     0.000   31.350557    4.667624   16.478412
 532 Q     0.6645    0     0.000   25.001077   14.891042   39.344098
 533 Q     0.6645    0     0.000   26.682933   16.875254   41.044852
 534 Q    -1.3290    0     0.000   26.248296   15.420165   40.345653
 535 Q     0.6645    0     0.000   37.359886   21.939720   21.316111
 536 Q     0.6645    0     0.000   38.720488   21.297214   23.923933
 537 Q    -1.3290    0     0.000   38.040187   22.260974   22.733405
 538 Q     0.6645    0     0.000    4.478651   14.550891   24.396364
 539 Q     0.6645    0     0.000    3.684966   12.169836   26.002632
 540 Q    -1.3290    0     0.000    3.741658   13.719412   25.567995
 541 Q     0.6645    0     0.000   23.016864   39.003947   15.741419
 542 Q     0.6645    0     0.000   24.245186   40.553523   13.473747
 543 Q    -1.3290    0     0.000   24.150700   39.533071   14.739864
 544 Q     0.6645    0     0.000   32.881235   14.720967   33.826098
 545 Q     0.6645    0     0.000   32.522187   13.058008   36.188255
 546 Q    -1.3290    0     0.000   33.164694   13.511542   34.827653
 547 Q     0.6645    0     0.000   24.207392    2.759000   19.048439
 548 Q     0.6645    0     0.000   21.505083    3.250329   19.690946
 549 Q    -1.3290    0     0.000   22.865686    3.647171   19.067337
 550 Q     0.6645    0     0.000   27.476618   16.176056   29.630906
 551 Q     0.6645    0     0.000   29.933262   14.966631   28.421481
 552 Q    -1.3290    0     0.000   29.045091   16.005980   29.309652
 553 Q     0.6645    0     0.000   31.596221   14.645378   17.404378
 554 Q     0.6645    0     0.000   31.218276   14.456405   14.569788
 555 Q    -1.3290    0     0.000   31.350557   13.813898   16.043775
 556 Q     0.6645    0     0.000   14.569788   25.492406    8.201411
 557 Q     0.6645    0     0.000   14.154049   23.470399    6.084918
 558 Q    -1.3290    0     0.000   14.985528   24.320775    7.199857
 559 Q     0.6645    0     0.000   31.671810   22.771200    6.632939
 560 Q     0.6645    0     0.000   30.537974   23.489296    3.911733
 561 Q    -1.3290    0     0.000   31.445043   22.638919    5.026672
 562 Q     0.6645    0     0.000   23.961727   34.959933    7.199857
 563 Q     0.6645    0     0.000   26.002632   36.925249    7.199857
 564 Q    -1.3290    0     0.000   25.190049   35.678029    7.766774
 565 Q     0.6645    0     0.000   34.317427   27.835666   14.040665
 566 Q     0.6645    0     0.000   34.430810   29.630906   11.735199
 567 Q    -1.3290    0     0.000   33.769406   28.969502   13.001316
 568 Q     0.6645    0     0.000   36.868557   15.987083    5.385719
 569 Q     0.6645    0     0.000   37.265399   14.569788    2.872384
 570 Q    -1.3290    0     0.000   37.681139   15.495754    4.138500
 571 Q     0.6645    0     0.000   29.101782   19.615357    5.007774
 572 Q     0.6645    0     0.000   26.701830   19.142926    3.382610
 573 Q    -1.3290    0     0.000   27.797871   18.859467    4.592035
 574 Q     0.6645    0     0.000    8.258103   14.059562   34.204043
 575 Q     0.6645    0     0.000    6.614041   13.341467   31.917474
 576 Q    -1.3290    0     0.000    7.615596   13.058008   33.126899
 577 Q     0.6645    0     0.000    9.108480   21.958618   38.266954
 578 Q     0.6645    0     0.000    8.409281   19.690946   36.679584
 579 Q    -1.3290    0     0.000    8.106925   21.051549   37.435475
 580 Q     0.6645    0     0.000   17.404378   28.364789    6.973089
 581 Q     0.6645    0     0.000   19.445282   28.062433    9.070685
 582 Q    -1.3290    0     0.000   18.935056   28.194714    7.596699
 583 Q     0.6645    0     0.000    9.070685   16.572898   31.407248
 584 Q     0.6645    0     0.000   11.810788   17.083124   32.049755
 585 Q    -1.3290    0     0.000   10.469083   17.196508   31.180481
 586 Q     0.6645    0     0.000    4.232987   20.257864   26.210501
 587 Q     0.6645    0     0.000    5.858151   20.616912   23.905036
 588 Q    -1.3290    0     0.000    4.648726   20.994857   24.868796
 589 Q     0.6645    0     0.000   14.116254   35.073317   36.320536
 590 Q     0.6645    0     0.000   14.928836   32.484392   35.659132
 591 Q    -1.3290    0     0.000   14.002871   33.731611   35.545749
 592 Q     0.6645    0     0.000   13.624925    0.907069   27.552207
 593 Q     0.6645    0     0.000   13.322569    3.892836   26.947495
 594 Q    -1.3290    0     0.000   13.983973    2.399952   26.928597
 595 Q     0.6645    0     0.000   13.738309    1.473986   20.163378
 596 Q     0.6645    0     0.000   14.191843    2.305466   22.979070
 597 Q    -1.3290    0     0.000   14.305227    2.381055   21.372803
 598 Q     0.6645    0     0.000    4.497548   13.983973   14.267432
 599 Q     0.6645    0     0.000    2.456644   14.985528   12.528884
 600 Q    -1.3290    0     0.000    3.779452   14.097357   12.887932
 601 Q     0.6645    0     0.000   23.186940   15.363473   30.027748
 602 Q     0.6645    0     0.000   24.849899   12.887932   29.989954
 603 Q    -1.3290    0     0.000   24.377467   14.399713   30.519077
 604 Q     0.6645    0     0.000    2.872384   25.473508   17.272097
 605 Q     0.6645    0     0.000    2.248774   25.927043   20.220070
 606 Q    -1.3290    0     0.000    2.022007   26.021529   18.557111
 607 Q     0.6645    0     0.000   11.130487   15.212295   19.086234
 608 Q     0.6645    0     0.000   13.473747   16.516206   20.371248
 609 Q    -1.3290    0     0.000   11.980864   16.346131   19.728741
 610 Q     0.6645    0     0.000   37.227605   24.528645    8.976199
 611 Q     0.6645    0     0.000   37.718934   26.966392   10.563569
 612 Q    -1.3290    0     0.000   37.076427   25.511303   10.185624
 613 Q     0.6645    0     0.000   25.700275   12.018658    0.982658
 614 Q     0.6645    0     0.000   23.640474   11.054898    2.815692
 615 Q    -1.3290    0     0.000   24.698721   10.922617    1.549575
 616 Q     0.6645    0     0.000    4.592035   24.793207   13.228083
 617 Q     0.6645    0     0.000    4.365267   22.412152   14.815453
 618 Q    -1.3290    0     0.000    4.969980   23.772755   14.361919
 619 Q     0.6645    0     0.000   14.569788   30.367899    2.664514
 620 Q     0.6645    0     0.000   16.251645   27.892358    1.965315
 621 Q    -1.3290    0     0.000   15.344576   28.931707    2.891281
 622 Q     0.6645    0     0.000    6.009329    5.272336   17.215405
 623 Q     0.6645    0     0.000    8.125822    7.124268   17.933501
 624 Q    -1.3290    0     0.000    6.765220    6.273891   18.160268
 625 Q     0.6645    0     0.000    8.768329   33.278077   38.474824
 626 Q     0.6645    0     0.000   11.432843   33.013516   37.473269
 627 Q    -1.3290    0     0.000   10.336802   32.919029   38.607105
 628 Q     0.6645    0     0.000   18.027987   13.133597    7.313240
 629 Q     0.6645    0     0.000   16.119364   11.432843    8.938405
 630 Q    -1.3290    0     0.000   16.648487   12.793446    8.125822

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.077497099764     0.00000000     0.00000000
 H      1   2   0     1.109684639886   109.90582532     0.00000000
 C      1   2   3     1.498399145755   112.84420223   239.74274031
 H      4   1   2     1.071540946488   113.51440129   185.68767009
 H      4   1   2     1.113597772986   103.17074779   303.26251592
 C      4   1   2     1.553222456701   112.03612562    66.01832386
 H      7   4   1     1.071914175669   105.72758400   121.61586474
 H      7   4   1     1.097724920005   101.75990510   359.36510990
 C      7   4   1     1.525811259626   118.12021411   253.49838087
 H     10   7   4     1.091329464461   110.26315812    67.76094342
 H     10   7   4     1.104762417898   108.85637969   307.10462949
 O     10   7   4     1.463728116830   109.62210254   188.87918618
 H     13  10   7     0.988787135839   106.05213514   177.62317554
 O      1   2   3     1.471597771132   109.64963308   120.63112177
 H     15   1   2     0.962756459340   109.98404275   294.81400900
 O     15   1   2     2.705716171368   139.67917532    75.93499706
 H     17  15   1     1.032908514826   114.97024719    52.25261420
 H     17  15   1     0.970051545022     5.33834399   107.52096908
 O     12  10   7     2.604246532109   123.46744625   144.59794553
 H     20  12  10     0.963223753860   158.68607854   147.13152962
 H     20  12  10     0.977496803064    74.45312702    59.79113849
 O     18  17  15     2.203860249653   132.23754257   311.97439446
 H     23  18  17     0.970875893202    70.41299719   148.82597204
 H     23  18  17     0.988787135839   159.46639535    55.84065456
 O      3   1   2     2.616982995741   166.20007970    92.06096478
 H     26   3   1     0.936429388689    71.06288847   104.92853598
 H     26   3   1     0.983717439105   155.46360311    31.82339512
 O     25  23  18     1.684814529852   163.61911712   242.82418403
 H     29  25  23     0.942019108086   131.04549022    27.25639992
 H     29  25  23     0.977189848494   105.64172958   257.32934585
 O     31  29  25     2.987925701888   127.31363929   143.42186686
 H     32  31  29     0.921411959983    44.06353483   214.97231049
 H     32  31  29     0.988534268501    99.41945637   316.83700388
 O     16  15   1     2.295147054112   158.69800377    76.41587886
 H     35  16  15     0.960937042683    80.74516781     2.17363422
 H     35  16  15     0.970257697728    78.02617739   251.35034247
 O     31  29  25     1.879255171604   161.08259102   345.30867375
 H     38  31  29     0.989848473252   113.15302504    27.96137961
 H     38  31  29     0.940531764482   100.09471385   278.94068603
 O     18  17  15     2.427735570444   137.86252669   159.39822630
 H     41  18  17     0.945991543303   104.98687201    61.29334310
 H     41  18  17     0.986610358754   117.40312821   305.94415741
 O     17  15   1     2.566807355452   125.42289722   205.09313635
 H     44  17  15     0.942920993509   121.66391306   195.17317723
 H     44  17  15     0.979897953871    10.74613436   199.99180663
 O     28  26   3     2.847068667946   133.60776603   132.63523516
 H     47  28  26     0.946731218456    60.71671416   185.05038162
 H     47  28  26     0.982496819333    94.27672376    78.16649440
 O     37  35  16     1.908507270094   170.39775204   133.34676926
 H     50  37  35     0.942019108086   121.57574847   307.73215697
 H     50  37  35     0.960989073819   115.48681812   183.00742608
 O     27  26   3     1.814827815524   151.16876936    74.57100320
 H     53  27  26     0.965867485735   123.74804558   220.24555758
 H     53  27  26     0.968968523741   112.07909500    97.48352068
 O     13  10   7     2.609578510028   130.94323120   359.68846224
 H     56  13  10     0.950210502994    12.17244342   150.84036308
 H     56  13  10     0.968039255402   105.41550211   240.80599590
 O     39  38  31     2.517260415611   158.57998642     1.18073038
 H     59  39  38     0.950052630121   129.06357977   316.11582470
 H     59  39  38     1.000799680256   113.61517317   188.58985856
 O     11  10   7     2.877377278009   159.24071362   229.73572966
 H     62  11  10     0.966385016440    84.21040988   151.06559747
 H     62  11  10     0.979132268899   160.19553458   277.38120738
 O     14  13  10     1.799249843685   161.43525280   336.00144302
 H     65  14  13     0.992673158698   100.72242864   115.08717020
 H     65  14  13     0.962600644089    96.90426247   224.12771150
 O     63  62  11     1.959668339286   164.00749320   260.68055245
 H     68  63  62     0.987370244640   126.72749079   358.45594045
 H     68  63  62     0.966953980291   126.77375023   192.62283600
 O     29  25  23     2.894995682207    76.99404063   169.64308635
 H     71  29  25     0.948999473129   120.21757936   293.10191734
 H     71  29  25     0.997697348899    20.12386332   255.60401378
 O     66  65  14     2.035337809800   149.16323285   333.06546730
 H     74  66  65     0.957548954362   130.65356903    51.40061064
 H     74  66  65     0.974217634823    88.74583535   298.17756693
 O     54  53  27     1.921509823030   163.26290886   154.16767942
 H     77  54  53     0.981427531711   107.58036687   192.34918604
 H     77  54  53     0.962756459340   113.34256977    70.70577153
 O     20  12  10     2.670449400382    98.15160744   287.29564460
 H     80  20  12     1.002147693706    13.96372167   330.57282555
 H     80  20  12     0.945145491446    97.65244253    64.64798869
 O     24  23  18     1.990653159141   149.49702105   248.94326552
 H     83  24  23     1.017889974408    88.93956938   336.33101665
 H     83  24  23     0.960676844730   116.92269435    83.93932081
 O      9   7   4     2.680335799858   130.10288865   205.09539724
 H     86   9   7     1.024987804806   115.40880964   241.60177875
 H     86   9   7     0.955405673000    70.72806382   347.19990194
 O     51  50  37     2.577653972123   127.63115682   226.68077584
 H     89  51  50     0.961561230500   148.51194102    91.78543360
 H     89  51  50     0.963016095400    64.01485416     7.94808003
 O     35  16  15     2.758459715131    81.00639239   158.34900288
 H     92  35  16     0.989242134161   106.00098370   215.45049067
 H     92  35  16     0.981835016691     8.47181931   125.70609997
 O     90  89  51     1.993940821589   141.45721728   286.22658669
 H     95  90  89     0.957601169590    86.50799936    30.85364690
 H     95  90  89     0.947839648886   130.87520369   134.22490746
 O     48  47  28     1.891718795170   150.71099739    41.99078261
 H     98  48  47     0.951052049049   156.95102517   206.37817040
 H     98  48  47     0.980051019080    94.25013239    30.53953483
 O     21  20  12     1.747369451490   165.90012332   357.68096574
 H    101  21  20     0.953991614219   124.73030739   266.92860902
 H    101  21  20     0.995640497368   107.90262245   134.91786939
 O     17  15   1     2.787974174916    83.26100946   310.06428417
 H    104  17  15     0.969587541174   120.28449799    88.17742099
 H    104  17  15     0.987775278087    16.09114427    94.44093023
 O     23  18  17     2.911786393264   109.30598706   281.32581185
 H    107  23  18     0.925904962726   112.37058039   119.74008741
 H    107  23  18     1.042161215935    12.04881705    57.18923524
 Q     87  86   9     5.978235525638   136.91429040   203.03250096
 Q    110  87  86     1.521183749585    43.59282859   249.62127832
 Q    110  87  86     0.834805366538    19.24757052   258.38619977
 Q     70  68  63     2.489558193736   164.31086749   237.35537547
 Q    113  70  68     1.570509471477    53.25135762   246.53150450
 Q    114 113  70     0.831504660239    23.37600046   301.64530069
 Q     89  51  50     2.007062530167    66.81401817   232.71972673
 Q    116  89  51     1.505622794726   143.76673830    61.26426309
 Q    117 116  89     0.819084855189    27.99801650   256.07851731
 Q     85  83  24     4.757656986375   142.69445750   147.65427375
 Q    119  85  83     1.482599069202    99.48520943   114.67969362
 Q    119  85  83     0.819390017025    74.31835700   105.21402942
 Q    112 110  87     4.031649786378    92.38741707    52.64061788
 Q    122 112 110     1.473431369287    78.95454266   346.70826366
 Q    122 112 110     0.793158243984   102.38409592     3.41803068
 Q     93  92  35     3.139697437652   104.70282017   301.28964915
 Q    125  93  92     1.567864790089    91.62855496   331.10289408
 Q    126 125  93     0.844097150807    23.16827042   217.27682430
 Q     99  98  48     3.960568141063    88.22001403   282.18726077
 Q    128  99  98     1.584329511181     9.01115533   176.60682237
 Q    128  99  98     0.857554662981    15.84829950   346.28251962
 Q     45  44  17     5.241039973135    87.80937708   217.93607516
 Q    131  45  44     1.534046935397    90.71692847    14.44764807
 Q    131  45  44     0.830301150186   114.87391893    15.11381453
 Q     34  32  31     3.555854327725   111.99694832   248.49612222
 Q    134  34  32     1.547707982793    76.54334612     7.23924648
 Q    135 134  34     0.837018518314    23.84313127   341.15969895
 Q    103 101  21     5.846870958042   149.83967788    82.82434809
 Q    137 103 101     1.506983742447    54.76040471   294.99609138
 Q    137 103 101     0.834026378480    67.46864207   320.62319828
 Q     75  74  66     2.525331661386   101.71534672   172.80756521
 Q    140  75  74     1.481114445274    50.54617441   230.96580824
 Q    140  75  74     0.817924201867    73.59377487   243.39846052
 Q     70  68  63     2.326155626780    87.23511950    29.96684017
 Q    143  70  68     1.593925970677   112.73967965    90.59880334
 Q    143  70  68     0.849293824303   131.08446476   103.46189839
 Q     69  68  63     2.238347604819   156.94781499   290.88067968
 Q    146  69  68     1.634013463837    72.13545262   122.65137530
 Q    147 146  69     0.872009174264    22.75216915    37.66094153
 Q     47  28  26     2.155272604568    83.25220063   332.41002235
 Q    149  47  28     1.592168332809   151.34951930   208.53325351
 Q    149  47  28     0.847466813510   163.57689704   154.14616704
 Q     64  62  11     2.770072201225   155.41059968   137.27869831
 Q    152  64  62     1.549290160041    55.88651839    91.43739208
 Q    153 152  64     0.839642781187    24.49186205   334.35281940
 Q     87  86   9     2.725105502545   149.40707077   239.71760822
 Q    155  87  86     1.549838701285    60.77299519   169.93069050
 Q    155  87  86     0.833426661441    43.47626687   188.93264998
 Q     56  13  10     5.706154572039   108.06447531   141.34111060
 Q    158  56  13     1.596088969951   104.73181828   325.68075161
 Q    159 158  56     0.870976463517    23.89547809   210.57412634
 Q    111 110  87     4.546658113384   155.83036015   154.15542460
 Q    161 111 110     1.378513692351    60.13834466   279.33912277
 Q    162 161 111     0.794292137692    30.16162191   304.83168647
 Q     43  41  18     3.391312430314   129.60090098   219.66529687
 Q    164  43  41     1.527416118810    66.36965185   273.49568202
 Q    164  43  41     0.836779540859    91.67199801   277.98756355
 Q    151 149  47     2.199590871049   135.62485174   290.78909884
 Q    167 151 149     1.594898115868   107.76369267    89.95851988
 Q    168 167 151     0.854985379992    23.20494230   164.23944736
 Q     67  65  14     5.230458870883   115.28263369   218.45017680
 Q    170  67  65     1.544117871148    97.49507987   129.86961017
 Q    171 170  67     0.845281018360    24.89855247   227.28422484
 Q    155  87  86     4.620000000000   137.60713119   137.09019287
 Q    173 155  87     1.458046638486    96.70587028    48.33471578
 Q    174 173 155     0.818596359630    27.95329372   183.74089453
 Q     79  77  54     6.546036969037   150.60003733   180.62673892
 Q    176  79  77     1.560416611037    48.52742178   208.11274597
 Q    176  79  77     0.831925477432    28.12455338   184.77567301
 Q    169 168 167     3.012274887855    83.35106378   174.77358516
 Q    179 169 168     1.502697574364   166.98744183   292.71587201
 Q    179 169 168     0.842021377401   147.11199175   238.18470630
 Q    111 110  87     2.089832529175   107.39893391   171.76005414
 Q    182 111 110     1.621018198541    83.04517936   175.61221127
 Q    182 111 110     0.872582374335    74.51052539   153.35553629
 Q    119  85  83     4.420509020464   141.80191610   222.86235817
 Q    185 119  85     1.567864790089    56.93455083   269.17192554
 Q    185 119  85     0.840297566342    35.97186921   288.01963257
 Q     84  83  24     3.921861802767    95.56462165   234.31170466
 Q    188  84  83     1.551579840034   160.11577139    75.84799118
 Q    188  84  83     0.852349693494   138.07990988    53.04864336
 Q     92  35  16     1.884383188208   141.13856114    26.93826368
 Q    191  92  35     1.516179408909   140.88049720   243.51381248
 Q    191  92  35     0.827163828996   164.90338360   230.24732076
 Q     49  47  28     3.792097045172   116.25608258    71.16025792
 Q    194  49  47     1.466321929182    21.89926048   212.82789419
 Q    194  49  47     0.815414005276    38.25303145   255.49528815
 Q     74  66  65     2.195313189502    73.42962104   159.32872764
 Q    197  74  66     1.529869275461   115.32265667   286.82104438
 Q    197  74  66     0.840297566342   138.92312379   296.29844606
 Q    145 143  70     2.289170155318    87.24345076    98.23313712
 Q    200 145 143     1.479628331710    85.53818486   285.34252311
 Q    200 145 143     0.816639455329   113.06850026   284.25370409
 Q     71  29  25     1.997673647020   102.50684146   133.82734494
 Q    203  71  29     1.490167775789   143.24911370   305.47711296
 Q    204 203  71     0.828311535595    26.49357094   145.65985570
 Q     59  39  38     1.861021225027    75.52588272    80.07483312
 Q    206  59  39     1.470306090581   134.57115996   298.48043457
 Q    206  59  39     0.821583836258   152.11887702   336.47089394
 Q     39  38  31     3.517428037643   111.90639736   183.67260298
 Q    209  39  38     1.491375204300    84.72586555   334.98107519
 Q    210 209  39     0.832406150866    27.13410140   354.42783830
 Q    164  43  41     2.942617882091   120.51868509    25.54419355
 Q    212 164  43     1.468502638745   113.95780755    18.77663942
 Q    212 164  43     0.812403840464   106.20113602   351.53749367
 Q    117 116  89     2.789283062007   118.58262504   203.01172802
 Q    215 117 116     1.571655178466   155.84965561   172.14861866
 Q    215 117 116     0.860464990572   136.91928292   144.15687328
 Q     32  31  29     3.280609699431   158.92576705   121.69657002
 Q    218  32  31     1.584518854416    69.00075499     8.76432574
 Q    218  32  31     0.860581198958    92.31825295     5.52270945
 Q    144 143  70     3.915571478086   125.84078660   141.72226469
 Q    221 144 143     1.580189862010    61.55737470    22.51475776
 Q    222 221 144     0.836540495135    22.72205640   328.41456194
 Q    155  87  86     2.106751053162   155.24623563    70.07502318
 Q    224 155  87     1.564672489692    68.18067576   236.48882131
 Q    224 155  87     0.834625664595    66.21329265   262.88316355
 Q    172 171 170     2.377267338774   107.68677275   121.57539587
 Q    227 172 171     1.619691328618    82.76532204   131.29075795
 Q    227 172 171     0.879431634637   102.35973238   119.08145811
 Q    178 176  79     2.054799260269   119.02096865   358.29548693
 Q    230 178 176     1.489966442575   121.98695340   103.04156935
 Q    231 230 178     0.823711114408    25.71006981   174.61680121
 Q     45  44  17     2.741696555055   156.58425498   128.90832491
 Q    233  45  44     1.401035331460    73.72021462   105.62518760
 Q    234 233  45     0.791770168673    29.80108762   328.32679915
 Q    129 128 130     2.367467000826   104.02972137   178.53107576
 Q    236 129 128     1.432131278899    79.81734107   226.27190525
 Q    236 129 128     0.796555082841    57.67451940   208.52791214
 Q    186 185 119     2.187007087323   127.93300325   174.24243806
 Q    239 186 185     1.558460779102    65.35630027   165.04146420
 Q    239 186 185     0.844097150807    51.21751052   141.86162032
 Q    158  56  13     3.020811149344    62.59424459   142.00730705
 Q    242 158  56     1.511952380202   132.58447787    20.44571529
 Q    243 242 158     0.825227241431    24.51799740   259.17457325
 Q    205 204 203     3.232908906852   116.34581558   223.35833189
 Q    245 205 204     1.525844028726    27.67178339   266.80247251
 Q    245 205 204     0.837018518314    52.09352197   263.27184340
 Q    141 140  75     2.418863369436   161.34553027    12.44595320
 Q    248 141 140     1.614001239157    73.32404521   277.36990326
 Q    248 141 140     0.849529281426    53.07212487   267.74601962
 Q     67  65  14     2.467164364204   155.44411863   130.79030241
 Q    251  67  65     1.563649577111    57.90910032   357.60187272
 Q    251  67  65     0.851234397801    52.56123011    25.70174558
 Q    211 210 209     2.024401146018   102.32496619   113.92900134
 Q    254 211 210     1.510132444523   145.23132053   230.95227809
 Q    254 211 210     0.834925146345   170.53229462   252.93802137
 Q    102 101  21     4.345054660186   138.42015597   270.04035554
 Q    257 102 101     1.567450158697    91.49846664    89.59279950
 Q    258 257 102     0.859825563705    24.39578801   211.65521075
 Q    256 254 255     2.016234113391    85.16801825    97.48414520
 Q    260 256 254     1.647118696391   160.45402066    31.32471547
 Q    260 256 254     0.880227243387   162.73736454   321.41973940
 Q    150 149  47     2.861398259593   102.64867752    74.06147229
 Q    263 150 149     1.474245569775   116.60260368    98.89773872
 Q    264 263 150     0.808517161228    26.97222059   269.73783940
 Q    231 230 178     2.614804007952   106.26523463   303.71374689
 Q    266 231 230     1.501798921294   143.08324673    70.63283625
 Q    266 231 230     0.837257427557   150.65778369    21.23817306
 Q     93  92  35     2.203361068913   111.62868527    49.95153950
 Q    269  93  92     1.549709650225   136.30432666    44.00318544
 Q    270 269  93     0.839880943944    25.00254974   171.50511862
 Q    158  56  13     3.470417842278    59.41752872    57.21343007
 Q    272 158  56     1.528790371503    81.20516541    54.59123248
 Q    273 272 158     0.831865373723    24.11046115   167.65999809
 Q     33  32  31     2.317196582079    96.25699562   249.47443003
 Q    275  33  32     1.507746663070   138.87858395   295.73555637
 Q    275  33  32     0.830301150186   134.31952889   333.88577659
 Q    228 227 172     2.295103483506    98.74848311    63.32651678
 Q    278 228 227     1.454785207513    68.58674291    53.18694896
 Q    279 278 228     0.794795571201    28.41038331   180.66917142
 Q    236 129 128     2.641703995530   122.16226061    50.62375294
 Q    281 236 129     1.476820909928    59.61875400   151.67235233
 Q    282 281 236     0.799562380306    27.46758013    23.72568849
 Q    240 239 186     2.448285114116   161.61475956   163.55472036
 Q    284 240 239     1.526892268629    90.76789700   149.54663493
 Q    284 240 239     0.831023465373    76.13085762   169.71157680
 Q    284 240 239     3.277041348534    80.80251612     2.53259127
 Q    287 284 240     1.458595214581    36.08152568   289.06697514
 Q    287 284 240     0.820121942153    10.19976522   330.92750377
 Q     50  37  35     1.839211787696    99.29911506    91.42078732
 Q    290  50  37     1.548838274320   159.26334122   148.62994320
 Q    290  50  37     0.828673639016   159.34086058    80.89629819
 Q    247 245 205     2.840580926501   136.89126883   214.05626133
 Q    293 247 245     1.509072562868    66.74601226   193.37245768
 Q    293 247 245     0.815904406165    89.26822140   182.89719317
 Q    117 116  89     2.511593119914   153.79680314    19.34803096
 Q    296 117 116     1.513737097385    70.41360560    23.93523710
 Q    297 296 117     0.833606621855    25.56714497    45.72026301
 Q    135 134  34     2.162799112262   117.73666692    93.54584438
 Q    299 135 134     1.600562401158    87.43699387   166.65853967
 Q    300 299 135     0.852408352845    22.86797172   303.75290508
 Q    252 251  67     2.209615351141   103.43914594   208.01492244
 Q    302 252 251     1.551031914565    87.01950220   163.18992673
 Q    303 302 252     0.847938677028    25.12934850   345.53712861
 Q    164  43  41     2.226140157313    91.15517133   104.36530330
 Q    305 164  43     1.506353212231   110.38568597   142.79735761
 Q    305 164  43     0.803803458564    91.08554027   122.03915693
 Q    134  34  32     1.846428985908    42.37574661   143.19120055
 Q    308 134  34     1.636031784532    97.94414487   170.81075307
 Q    309 308 134     0.867640478539    21.00063667   208.83836659
 Q    121 119  85     2.062256046179    87.74799534    19.63402923
 Q    311 121 119     1.473940297298   148.33009369    18.13974554
 Q    311 121 119     0.808022276921   165.38077352   328.73338013
 Q    171 170  67     3.752039445422   143.03341044   165.69871984
 Q    314 171 170     1.622035757929    23.89295060   200.37633057
 Q    315 314 171     0.872582374335    21.91325312   263.17907324
 Q    272 158  56     4.055465448010    87.10673843   199.15696394
 Q    317 272 158     1.520953648209    92.65758840   117.98325766
 Q    317 272 158     0.843445315358    67.73174841   110.55604900
 Q    201 200 145     2.441536401531   112.19529031   265.21742517
 Q    320 201 200     1.542886904475    88.85157836   198.68050971
 Q    320 201 200     0.842496290793    99.67795400   176.01508453
 Q    318 317 272     2.499479945909   146.16304015   177.42836637
 Q    323 318 317     1.453478586014    62.96849784   245.67068094
 Q    324 323 318     0.796617850666    27.50434646    30.88302724
 Q    185 119  85     3.309108641311    92.77383676    52.27118680
 Q    326 185 119     1.568693724090   125.26151683   289.30118505
 Q    326 185 119     0.841546195999   108.39763067   308.58023864
 Q    321 320 201     3.659043590885   153.24765310   241.92978237
 Q    329 321 320     1.535773420788   110.51331293   260.57789403
 Q    330 329 321     0.831925477432    24.44708141   107.64108508
 Q    257 102 101     2.043844416779    30.69643096   253.49615198
 Q    332 257 102     1.457703673591    96.52577177   123.27016496
 Q    332 257 102     0.801061795369    81.39384489   145.52173599
 Q    202 200 145     2.274423003753   132.75868172   159.58493360
 Q    335 202 200     1.606673582281   131.85723704   263.79109776
 Q    336 335 202     0.860929730001    21.45297275   216.73324355
 Q    263 150 149     2.043159318311    53.62800451   194.65169774
 Q    338 263 150     1.464035518695   155.02265995     3.36909263
 Q    338 263 150     0.812649986156   130.73064714   341.90240153
 Q    248 141 140     3.434763456193    82.09805060   128.23245265
 Q    341 248 141     1.533883959105   124.47193119   223.44403150
 Q    342 341 248     0.848115558164    25.55957698   331.24201805
 Q    161 111 110     2.453772605601   106.62104968    77.70319417
 Q    344 161 111     1.601436854828    65.40803604   139.85629459
 Q    344 161 111     0.852525659438    50.19458492   161.43153790
 Q    238 236 129     2.023338824814    93.73182096   297.92091184
 Q    347 238 236     1.601561737805   158.79036105   144.31711114
 Q    347 238 236     0.870861642283   160.87561863    71.74008660
 Q    153 152  64     3.725506676950   118.18748199   195.88218133
 Q    350 153 152     1.533688364695   140.97402889    19.78032017
 Q    350 153 152     0.824378553821   117.99463091    10.49623276
 Q     79  77  54     1.914732357276   158.61467397   324.20655366
 Q    353  79  77     1.492816130674    76.70743841   191.66075449
 Q    353  79  77     0.817863069224    72.43484530   164.73243356
 Q     42  41  18     2.409419017108   162.35035541   125.04100283
 Q    356  42  41     1.464889074299    80.14167497   167.53168865
 Q    356  42  41     0.782879301042    52.65670097   171.79932940
 Q    243 242 158     2.496517574543    81.62159265    32.15422495
 Q    359 243 242     1.446236495183   168.25800126   318.40756227
 Q    359 243 242     0.817679643870   142.77226510   351.26115143
 Q     35  16  15     1.892854986522   146.15941584   136.48930929
 Q    362  35  16     1.527612516314   131.74921797   270.99530524
 Q    363 362  35     0.826680107418    25.29127464   167.20829344
 Q    253 251  67     2.350872178575   134.98696450    71.93742478
 Q    365 253 251     1.545121354457   137.99560411    61.95903834
 Q    365 253 251     0.836002392341   143.59578692    98.89563566
 Q    367 365 253     2.018043607061   115.64643259    54.14386444
 Q    368 367 365     1.664361739527   137.33780148   317.09713362
 Q    369 368 367     0.861278120005    19.73289409   151.88841906
 Q    138 137 103     2.894011057339   123.95773885   281.20700475
 Q    371 138 137     1.578923684033    52.35743271   120.58331756
 Q    372 371 138     0.856679636737    24.50434311   311.60743894
 Q    237 236 129     2.381092186372   123.50150476   163.23048697
 Q    374 237 236     1.448999654934    76.96806767   238.14741991
 Q    375 374 237     0.793473376995    27.00309549    46.62226314
 Q    131  45  44     2.371623916223    53.82053857   167.09170177
 Q    377 131  45     1.548999677211    82.82719181    40.09111145
 Q    378 377 131     0.842970936628    23.68221623    54.70788404
 Q    337 336 335     2.474146317419    87.38993394   180.37941698
 Q    380 337 336     1.541687387248   115.30836059   339.25866896
 Q    381 380 337     0.842377587546    24.47351128   149.69891948
 Q    271 270 269     1.812925812051   117.71751356   138.81168490
 Q    383 271 270     1.547320264199   140.64976452   312.59588266
 Q    384 383 271     0.835523787812    25.17720800   196.10820851
 Q    367 365 253     2.159652749865   101.36551303   151.69436578
 Q    386 367 365     1.579493589731   138.18649014   245.35893138
 Q    386 367 365     0.852408352845   151.51828634   210.90506168
 Q    174 173 155     2.265259367048   149.14519553   239.96090519
 Q    389 174 173     1.506452787179    72.82118802   171.53822525
 Q    390 389 174     0.832466215531    25.62769610   294.68819883
 Q    339 338 263     2.349723387976   120.12240531   172.44499312
 Q    392 339 338     1.546641522784    74.79089347   250.63066802
 Q    393 392 339     0.838272032219    25.05575878   315.23425980
 Q    283 282 281     2.017671925760   103.92747898   130.30813761
 Q    395 283 282     1.543534904043   130.41279787    60.92775753
 Q    396 395 283     0.845517592957    24.92817677   213.80142796
 Q    363 362  35     2.946964539997   133.84756050   142.90587064
 Q    398 363 362     1.587009766826   137.37423066   260.99713741
 Q    398 363 362     0.837675354777   124.10860037   283.83327170
 Q    371 138 137     3.034303874038   108.23565439     5.12902951
 Q    401 371 138     1.671825349730   116.14988015   273.93485037
 Q    402 401 371     0.861336171306    21.82387736   350.70594976
 Q     95  90  89     1.845508060129    86.46019726   262.67569233
 Q    404  95  90     1.578638654031   138.00085321   223.44995110
 Q    405 404  95     0.846286003665    23.31363717   122.08855571
 Q    114 113  70     2.536079651746   158.29701991   135.47017487
 Q    407 114 113     1.501066287677    58.02323215   354.64023415
 Q    407 114 113     0.823711114408    35.68307819   335.15404289
 Q    405 404  95     2.378655082184   129.58909788    64.59254575
 Q    410 405 404     1.495493229674    86.71242847   212.47749982
 Q    410 405 404     0.812711510931    81.93546419   185.32688260
 Q    363 362  35     2.729358899082   125.63541223   240.93936278
 Q    413 363 362     1.524401521910    55.43165933    97.43273513
 Q    413 363 362     0.845221864365    70.92794993    73.78245960
 Q    187 185 119     1.926084110313   108.72964274   100.97623160
 Q    416 187 185     1.419788716676   131.34569792   303.56470516
 Q    417 416 187     0.807589004383    28.69384350   171.06225037
 Q    207 206  59     2.095853048284    92.19825504   205.24760876
 Q    419 207 206     1.388740436511   136.85083457   234.29596272
 Q    420 419 207     0.771038261048    32.10749526   193.25511657
 Q    279 278 228     2.722149885660   163.45606236    91.17726457
 Q    422 279 278     1.546544535408    63.68932625    74.97829517
 Q    423 422 279     0.851234397801    25.13648827   242.26622986
 Q    322 320 201     1.942730037859    92.23044392   275.30319694
 Q    425 322 320     1.456228004126   146.53997093    84.07829983
 Q    426 425 322     0.810493676718    28.40175363   180.71692107
 Q    214 212 164     1.889153249474   101.53882333    20.09642043
 Q    428 214 212     1.482801402751   140.35215467   126.54723895
 Q    429 428 214     0.806287789812    25.65530096   252.73156653
 Q    179 169 168     3.562667539920    99.83119239    72.19862035
 Q    431 179 169     1.560000000000    74.99631239   332.54743135
 Q    431 179 169     0.845281018360    63.11252000   310.11290503
 Q    351 350 153     3.459450823469    84.43306635   200.73748296
 Q    434 351 350     1.502364802570    56.62435966   329.55141092
 Q    434 351 350     0.812711510931    71.81803406   303.18011697
 Q    327 326 185     2.347594513539   115.46165951   211.26473699
 Q    437 327 326     1.520065788050    60.59242732   190.28868590
 Q    438 437 327     0.823043133742    25.17963821    64.63476832
 Q     80  20  12     1.761391495381    81.77888950   153.92870449
 Q    440  80  20     1.432131278899   144.81640144   232.97989926
 Q    440  80  20     0.797119815335   172.97507722   208.61061840
 Q    251  67  65     2.255770378385   123.54413586   236.18608123
 Q    443 251  67     1.538375766840    73.37419299   237.07835942
 Q    443 251  67     0.847407812095    55.06672541   256.01904147
 Q    352 350 153     2.967878029839    91.76599720    47.99642362
 Q    446 352 350     1.508774337003   152.77536545    53.47711470
 Q    446 352 350     0.836301381082   127.72816304    44.87953361
 Q    152  64  62     2.298564769590   144.44845409   211.07300565
 Q    449 152  64     1.500299970006    77.09976492    91.39581919
 Q    450 449 152     0.825166649835    26.34675304    40.53907641
 Q    377 131  45     2.650679158254    85.22866000   254.41182589
 Q    452 377 131     1.694343530693    69.13506193    65.98473704
 Q    452 377 131     0.882836338174    52.44666097    81.07774141
 Q    217 215 117     2.300347799790   105.69945679    18.89407121
 Q    455 217 215     1.614620698492   174.61551783   276.71705802
 Q    456 455 217     0.873613186714    23.53691932    51.85907482
 Q    263 150 149     2.467974878316   109.31851758   243.80882653
 Q    458 263 150     1.570254756401    76.55598241   258.10554986
 Q    459 458 263     0.836241591886    24.71808935    32.60571788
 Q    168 167 151     1.998224211644   168.39364605   268.45835657
 Q    461 168 169     1.453856939317    69.76504621   114.40816633
 Q    461 168 169     0.803367910736    65.05248338   144.25912307
 Q    136 135 134     2.156524982466   109.51890801   206.75667396
 Q    464 136 135     1.629417073680   113.42968305   119.13797705
 Q    465 464 136     0.872582374335    21.58431684   190.23325966
 Q    159 158  56     2.429115065204   171.55040411    19.87776056
 Q    467 159 160     1.658463143998    83.45777424   136.46936171
 Q    467 159 160     0.885324799156    60.79906676   140.23623754
 Q    415 413 363     2.064606500038   131.97938221   199.09340270
 Q    470 415 413     1.559775624890   171.72560718   291.90594678
 Q    471 470 415     0.831685036537    25.97514608   304.89806156
 Q    242 158  56     2.377288371233    78.76390827   158.81921351
 Q    473 242 158     1.467003749143    84.05025097    74.00861483
 Q    473 242 158     0.817924201867    58.47124223    64.63028244
 Q    119  85  83     2.392279247914   103.45655755   273.10594446
 Q    476 119  85     1.494790955284    65.67464369   215.41537156
 Q    477 476 119     0.826801064344    25.74660938   328.26442359
 Q    220 218  32     1.800805375381   116.61613367   268.05038280
 Q    479 220 218     1.580316424011   158.10131337   218.44379055
 Q    480 479 220     0.848410278108    22.07152542   179.11828979
 Q    353  79  77     3.195324709634   125.36263324   294.45035061
 Q    482 353  79     1.456742942320   139.60221889   294.14802003
 Q    482 353  79     0.813142054010   119.00862314   272.24886461
 Q    274 273 272     3.267384274921   113.41705710   242.68639079
 Q    485 274 273     1.471393896956    22.96727094   284.01203194
 Q    486 485 274     0.831685036537    27.79938140   226.55738677
 Q    277 275  33     2.343373636448   130.78972040   111.66100587
 Q    488 277 275     1.508177708362   164.73309675    81.68551456
 Q    489 488 277     0.815352684426    26.36370206    61.65807062
 Q    358 356  42     1.864296113819    91.79039333   294.22300705
 Q    491 358 356     1.476414575924   131.14398471   314.26672945
 Q    491 358 356     0.809258920247   155.36691053   296.89453054
 Q    163 162 161     1.943887856848   118.11054521   202.11986714
 Q    494 163 162     1.536098955146   128.27890887   254.08445298
 Q    495 494 163     0.834625664595    25.03675944   209.38764947
 Q    193 191  92     2.179770630135   118.57848332   246.59157834
 Q    497 193 191     1.624992307674   139.61865098   264.13768166
 Q    498 497 193     0.872123844417    22.06465274   207.75035319
 Q    448 446 352     2.169008990299    91.08663313   310.79467512
 Q    500 448 446     1.554991961394   155.08909308   218.62914087
 Q    501 500 448     0.844393273303    23.38181347   175.46348152
 Q    140  75  74     2.375499947379   105.79018495    22.19775992
 Q    503 140  75     1.571655178466    95.26358889   327.30972015
 Q    503 140  75     0.851704173995    72.79357862   332.51922363
 Q    366 365 253     1.909816745136    85.18099889    16.32001257
 Q    506 366 365     1.452928078055    98.17349553   166.05309849
 Q    506 366 365     0.815107354893    99.92081114   193.85985233
 Q    371 138 137     2.303236852779   151.69993448   311.53182191
 Q    509 371 138     1.495860956105    82.95441000   199.01318143
 Q    509 371 138     0.816394512475    68.51148009   221.08089023
 Q    222 221 144     2.419710726513   108.83932652   141.69067293
 Q    512 222 221     1.439756923928    74.03360155   195.94610729
 Q    513 512 222     0.801373820386    26.61778496   327.13191783
 Q    177 176  79     2.491365087658   156.74018937   151.66611987
 Q    515 177 176     1.602591651045    55.92997873   333.30732624
 Q    516 515 177     0.870976463517    24.25553009   302.32023942
 Q    484 482 353     2.196064662072   134.85093220   300.28806524
 Q    518 484 482     1.434050208326   139.67901510    40.32442287
 Q    519 518 484     0.807341315678    27.85719528   201.04239192
 Q     44  17  15     2.433947411100    84.72378869   282.43610900
 Q    521  44  17     1.512150786132   147.09664332   229.69246913
 Q    521  44  17     0.827345151675   160.91240249   181.26290955
 Q    270 269  93     2.055310195567    94.14095876   118.90364680
 Q    524 270 269     1.520263135118   120.17152466   216.99581170
 Q    524 270 269     0.849058301885   144.76118791   230.70067955
 Q    250 248 141     1.922004162326   122.73738075   283.86581044
 Q    527 250 248     1.566141756036   147.10820930   279.02840112
 Q    528 527 250     0.853814968245    23.87207121   200.60127451
 Q    130 128  99     2.164555381597   110.63637249   158.78962352
 Q    530 130 128     1.578892016574   155.27125625   251.40018415
 Q    530 130 128     0.855394645763   164.18933804   321.78146740
 Q    361 359 243     2.116175796100   125.66605059    63.71284433
 Q    533 361 359     1.644566812264   132.41110133   173.17170416
 Q    534 533 361     0.884703340109    22.29349742   235.22118645
 Q    121 119  85     2.365607744323   109.79389070   292.11336305
 Q    536 121 119     1.593235701332   134.05609182   236.08178620
 Q    536 121 119     0.849117188614   155.07565352   256.77111834
 Q    341 248 141     2.545682619652    72.16107017    31.91783106
 Q    539 341 248     1.576863976378    68.00683482   115.63754610
 Q    540 539 341     0.852173691216    22.51940177    38.70820225
 Q    421 420 419     2.023660050503   136.75582575   247.43743181
 Q    542 421 420     1.592136928785   146.88428468   299.58881562
 Q    542 421 420     0.848115558164   167.52864855   317.83249179
 Q    392 339 338     2.496016826866   100.68483625    80.13167854
 Q    545 392 339     1.540454478393    79.93004515   140.75387897
 Q    546 545 392     0.831624915452    23.39069568    39.09400551
 Q     49  47  28     2.081465829650   139.79615827   149.73261357
 Q    548  49  47     1.492682149689    97.72064439   178.91300388
 Q    549 548  49     0.819390017025    27.26503116    27.06796069
 Q    482 353  79     2.137615493956    65.54525978    69.45145003
 Q    551 482 353     1.584045453893    91.66187284    45.70235427
 Q    551 482 353     0.851997652579    69.36602707    41.55693755
 Q    288 287 284     2.309198995323   146.20272902   244.21765509
 Q    554 288 287     1.516575088810    87.18485639   245.26262103
 Q    554 288 287     0.853756405540    65.46694023   262.50604535
 Q    146  69  68     2.114473929846   139.73268982     5.64287347
 Q    557 146  69     1.564512703688    93.07052630   251.06946836
 Q    557 146  69     0.844807670420    77.68822254   232.69162151
 Q    523 521  44     2.266803917413    99.32858965   326.31038536
 Q    560 523 521     1.605615146914   142.29616953    30.77829675
 Q    560 523 521     0.861278120005   165.66955310    30.91642974
 Q    357 356  42     2.324198786679   139.94122241   165.28668897
 Q    563 357 356     1.499333185119    78.74062344    80.42603843
 Q    563 357 356     0.810493676718    53.71146801    85.57985559
 Q    305 164  43     2.412135982900    76.38084294    34.89441840
 Q    566 305 164     1.547417202955   121.21116966    40.74665233
 Q    567 566 305     0.833006602615    24.71860727   247.46424490
 Q    416 187 185     2.297933854575    96.15043446    36.55911101
 Q    569 416 187     1.541265713626   173.93462410    70.93390999
 Q    569 416 187     0.829517932296   156.72115894   335.82650876
 Q    562 560 561     2.024277648940    98.88562022   255.89616599
 Q    572 562 560     1.554027026792   129.08665376   138.65209255
 Q    572 562 560     0.827345151675   153.42229422   129.26659464
 Q    487 486 485     1.931734971470    84.49947382   223.88588534
 Q    575 487 486     1.537985695642   159.79750316   236.17401078
 Q    576 575 487     0.844393273303    24.84189632   194.46431264
 Q    319 317 272     2.082138323935    95.34199247    71.95169013
 Q    578 319 317     1.510794492974   140.21774459   278.49806829
 Q    579 578 319     0.839047078536    25.84866533   175.41416069
 Q    557 146  69     2.232241026413   108.67183058   138.11865218
 Q    581 557 146     1.556952150838   100.86810704   339.95734269
 Q    582 581 557     0.828371897157    25.03122706   133.02934765
 Q    575 487 486     2.035730827000    96.83488339   294.63079557
 Q    584 575 487     1.513604968279    98.95067204    49.16066947
 Q    584 575 487     0.819084855189   124.09461372    51.69785290
 Q    227 172 171     2.452773939849   162.12075334   296.27644877
 Q    587 227 172     1.504692659648   132.11414476   306.52491577
 Q    587 227 172     0.839404550857   122.18280931   275.33527749
 Q    218  32  31     2.803676158189   128.93796657   253.71119298
 Q    590 218  32     1.477937752410    74.98078573    40.93961525
 Q    590 218  32     0.822070556583    82.95959570    15.51321931
 Q    184 182 111     3.359181447913    95.52671789   276.04512477
 Q    593 184 182     1.620000000000    36.48739013   119.66210122
 Q    594 593 184     0.864118047491    21.66299347   157.66316591
 Q    173 155  87     2.252354323813    71.51412702   188.68520080
 Q    596 173 155     1.572036895241    67.71525608   301.25422126
 Q    597 596 173     0.853053339481    22.99188968    57.43112565
 Q    202 200 145     2.230986328959    92.44741174   245.10109039
 Q    599 202 200     1.514496616041   143.29839457    74.48469449
 Q    599 202 200     0.825166649835   139.03931119   117.64361565
 Q     56  13  10     1.964306493397   132.48812262    69.59314843
 Q    602  56  13     1.578258533954   130.44635394   218.56443534
 Q    602  56  13     0.851234397801   154.57176496   207.05982475
 Q    449 152  64     2.234479805234    82.22981779   296.71344009
 Q    605 449 152     1.612482558045    80.72365773   109.49487877
 Q    605 449 152     0.865447860937    76.90925168   133.23643810
 Q    200 145 143     2.209366425019    89.36445168     5.36624378
 Q    608 200 145     1.573562836368   144.31777304    13.08157520
 Q    608 200 145     0.823468275042   123.26756769    21.05320360
 Q    328 326 185     1.951691573994   112.75949435    84.47026949
 Q    611 328 326     1.561185447024   152.80372629    55.66933031
 Q    611 328 326     0.828492607088   176.09083787    46.98818977
 Q    282 281 236     2.386084659018   155.41234056   141.55505917
 Q    614 282 281     1.545671375164    72.18752891   132.05925912
 Q    614 282 281     0.841011296000    59.42672250   106.61944196
 Q    605 449 152     2.353146829248    96.01515525   300.06236678
 Q    617 605 449     1.519078668141    66.01275429   152.58663235
 Q    618 617 605     0.823650411279    23.52481451   284.48952130
 Q    581 557 146     2.927797807226    97.41281782   163.39252957
 Q    620 581 557     1.626376340212    66.74544571   274.00070593
 Q    620 581 557     0.871837140755    48.41540864   288.22877832
 Q    123 122 112     2.474045270402   146.53721126   305.58653550
 Q    623 123 122     1.535968749682    59.25951678   358.87224970
 Q    623 123 122     0.831203946093    45.00472715    25.11707313
 Q    323 318 317     2.291506054978   164.30785134   195.36461163
 Q    626 323 318     1.512811951301    74.76248264   296.90703233
 Q    627 626 323     0.836002392341    26.80664558   312.28825399
 Q    329 321 320     2.161804801549   109.08820550   107.35361460
 Q    629 329 321     1.603028384028    70.02020415    44.53044874
 Q    629 329 321     0.866140866141    59.48681566    20.68614997

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.036174428649     0.00000000     0.00000000
 H      1   2   0     2.097000064404   109.90582532     0.00000000
 C      1   2   3     2.831564024779   112.84420223   239.74274031
 H      4   1   2     2.024918930145   113.51440129   185.68767009
 H      4   1   2     2.104394814289   103.17074779   303.26251592
 C      4   1   2     2.935165068221   112.03612562    66.01832386
 H      7   4   1     2.025624231082   105.72758400   121.61586474
 H      7   4   1     2.074399469190   101.75990510   359.36510990
 C      7   4   1     2.883365412746   118.12021411   253.49838087
 H     10   7   4     2.062313809710   110.26315812    67.76094342
 H     10   7   4     2.087698412876   108.85637969   307.10462949
 O     10   7   4     2.766045275330   109.62210254   188.87918618
 H     13  10   7     1.868536891479   106.05213514   177.62317554
 O      1   2   3     2.780916766728   109.64963308   120.63112177
 H     15   1   2     1.819346041815   109.98404275   294.81400900
 O     15   1   2     5.113062560007   139.67917532    75.93499706
 H     17  15   1     1.951914214416   114.97024719    52.25261420
 H     17  15   1     1.833131755879     5.33834399   107.52096908
 O     12  10   7     4.921312730900   123.46744625   144.59794553
 H     20  12  10     1.820229100483   158.68607854   147.13152962
 H     20  12  10     1.847201254574    74.45312702    59.79113849
 O     18  17  15     4.164692309279   132.23754257   311.97439446
 H     23  18  17     1.834689548177    70.41299719   148.82597204
 H     23  18  17     1.868536891479   159.46639535    55.84065456
 O      3   1   2     4.945381159080   166.20007970    92.06096478
 H     26   3   1     1.769595088377    71.06288847   104.92853598
 H     26   3   1     1.858956553071   155.46360311    31.82339512
 O     25  23  18     3.183838047871   163.61911712   242.82418403
 H     29  25  23     1.780158127204   131.04549022    27.25639992
 H     29  25  23     1.846621194502   105.64172958   257.32934585
 O     31  29  25     5.646361285072   127.31363929   143.42186686
 H     32  31  29     1.741216260888    44.06353483   214.97231049
 H     32  31  29     1.868059041462    99.41945637   316.83700388
 O     16  15   1     4.337199369348   158.69800377    76.41587886
 H     35  16  15     1.815907842611    80.74516781     2.17363422
 H     35  16  15     1.833521328034    78.02617739   251.35034247
 O     31  29  25     3.551277610087   161.08259102   345.30867375
 H     38  31  29     1.870542528527   113.15302504    27.96137961
 H     38  31  29     1.777347455125   100.09471385   278.94068603
 O     18  17  15     4.587755353719   137.86252669   159.39822630
 H     41  18  17     1.787664941847   104.98687201    61.29334310
 H     41  18  17     1.864423378934   117.40312821   305.94415741
 O     17  15   1     4.850562940338   125.42289722   205.09313635
 H     44  17  15     1.781862443657   121.66391306   195.17317723
 H     44  17  15     1.851738772005    10.74613436   199.99180663
 O     28  26   3     5.380180066886   133.60776603   132.63523516
 H     47  28  26     1.789062725316    60.71671416   185.05038162
 H     47  28  26     1.856649915989    94.27672376    78.16649440
 O     37  35  16     3.606556065075   170.39775204   133.34676926
 H     50  37  35     1.780158127204   121.57574847   307.73215697
 H     50  37  35     1.816006167209   115.48681812   183.00742608
 O     27  26   3     3.429527551563   151.16876936    74.57100320
 H     53  27  26     1.825225029698   123.74804558   220.24555758
 H     53  27  26     1.831085142260   112.07909500    97.48352068
 O     13  10   7     4.931388708919   130.94323120   359.68846224
 H     56  13  10     1.795637620234    12.17244342   150.84036308
 H     56  13  10     1.829329079596   105.41550211   240.80599590
 O     39  38  31     4.756932793265   158.57998642     1.18073038
 H     59  39  38     1.795339283740   129.06357977   316.11582470
 H     59  39  38     1.891237310599   113.61517317   188.58985856
 O     11  10   7     5.437455039404   159.24071362   229.73572966
 H     62  11  10     1.826203020997    84.21040988   151.06559747
 H     62  11  10     1.850291837105   160.19553458   277.38120738
 O     14  13  10     3.400089451065   161.43525280   336.00144302
 H     65  14  13     1.875880410434   100.72242864   115.08717020
 H     65  14  13     1.819051593664    96.90426247   224.12771150
 O     63  62  11     3.703236474567   164.00749320   260.68055245
 H     68  63  62     1.865859355152   126.72749079   358.45594045
 H     68  63  62     1.827278206854   126.77375023   192.62283600
 O     29  25  23     5.470748998257    76.99404063   169.64308635
 H     71  29  25     1.793349105450   120.21757936   293.10191734
 H     71  29  25     1.885374753958    20.12386332   255.60401378
 O     66  65  14     3.846231050536   149.16323285   333.06546730
 H     74  66  65     1.809505283567   130.65356903    51.40061064
 H     74  66  65     1.841004524652    88.74583535   298.17756693
 O     54  53  27     3.631127329166   163.26290886   154.16767942
 H     77  54  53     1.854629255224   107.58036687   192.34918604
 H     77  54  53     1.819346041815   113.34256977    70.70577153
 O     20  12  10     5.046418021216    98.15160744   287.29564460
 H     80  20  12     1.893784686845    13.96372167   330.57282555
 H     80  20  12     1.786066135543    97.65244253    64.64798869
 O     24  23  18     3.761789298403   149.49702105   248.94326552
 H     83  24  23     1.923533286095    88.93956938   336.33101665
 H     83  24  23     1.815416139739   116.92269435    83.93932081
 O      9   7   4     5.065100608676   130.10288865   205.09539724
 H     86   9   7     1.936946241692   115.40880964   241.60177875
 H     86   9   7     1.805455068764    70.72806382   347.19990194
 O     51  50  37     4.871060075326   127.63115682   226.68077584
 H     89  51  50     1.817087386641   148.51194102    91.78543360
 H     89  51  50     1.819836682865    64.01485416     7.94808003
 O     35  16  15     5.212733413052    81.00639239   158.34900288
 H     92  35  16     1.869396713701   106.00098370   215.45049067
 H     92  35  16     1.855399290239     8.47181931   125.70609997
 O     90  89  51     3.768002080050   141.45721728   286.22658669
 H     95  90  89     1.809603956048    86.50799936    30.85364690
 H     95  90  89     1.791157355266   130.87520369   134.22490746
 O     48  47  28     3.574830445263   150.71099739    41.99078261
 H     98  48  47     1.797227911807   156.95102517   206.37817040
 H     98  48  47     1.852028023332    94.25013239    30.53953483
 O     21  20  12     3.302049718096   165.90012332   357.68096574
 H    101  21  20     1.802782884931   124.73030739   266.92860902
 H    101  21  20     1.881487867867   107.90262245   134.91786939
 O     17  15   1     5.268507659037    83.26100946   310.06428417
 H    104  17  15     1.832254915681   120.28449799    88.17742099
 H    104  17  15     1.866624757442    16.09114427    94.44093023
 O     23  18  17     5.502478843748   109.30598706   281.32581185
 H    107  23  18     1.749706805590   112.37058039   119.74008741
 H    107  23  18     1.969399285512    12.04881705    57.18923524
 Q     87  86   9    11.297227907535   136.91429040   203.03250096
 Q    110  87  86     2.874620686086    43.59282859   249.62127832
 Q    110  87  86     1.577553517884    19.24757052   258.38619977
 Q     70  68  63     4.704583180621   164.31086749   237.35537547
 Q    113  70  68     2.967832791822    53.25135762   246.53150450
 Q    114 113  70     1.571316086932    23.37600046   301.64530069
 Q     89  51  50     3.792798515671    66.81401817   232.71972673
 Q    116  89  51     2.845214743022   143.76673830    61.26426309
 Q    117 116  89     1.547846056750    27.99801650   256.07851731
 Q     85  83  24     8.990668743385   142.69445750   147.65427375
 Q    119  85  83     2.801706207199    99.48520943   114.67969362
 Q    119  85  83     1.548422729046    74.31835700   105.21402942
 Q    112 110  87     7.618713964136    92.38741707    52.64061788
 Q    122 112 110     2.784381765082    78.95454266   346.70826366
 Q    122 112 110     1.498851861992   102.38409592     3.41803068
 Q     93  92  35     5.933168300537   104.70282017   301.28964915
 Q    125  93  92     2.962835068286    91.62855496   331.10289408
 Q    126 125  93     1.595112445448    23.16827042   217.27682430
 Q     99  98  48     7.484389121342    88.22001403   282.18726077
 Q    128  99  98     2.993948882022     9.01115533   176.60682237
 Q    128  99  98     1.620543457901    15.84829950   346.28251962
 Q     45  44  17     9.904130206159    87.80937708   217.93607516
 Q    131  45  44     2.898928584481    90.71692847    14.44764807
 Q    131  45  44     1.569041782531   114.87391893    15.11381453
 Q     34  32  31     6.719590851519   111.99694832   248.49612222
 Q    134  34  32     2.924744222762    76.54334612     7.23924648
 Q    135 134  34     1.581735768633    23.84313127   341.15969895
 Q    103 101  21    11.048984851078   149.83967788    82.82434809
 Q    137 103 101     2.847786561497    54.76040471   294.99609138
 Q    137 103 101     1.576081443793    67.46864207   320.62319828
 Q     75  74  66     4.772185237340   101.71534672   172.80756521
 Q    140  75  74     2.798900674563    50.54617441   230.96580824
 Q    140  75  74     1.545652739835    73.59377487   243.39846052
 Q     70  68  63     4.395797079494    87.23511950    29.96684017
 Q    143  70  68     3.012083562325   112.73967965    90.59880334
 Q    143  70  68     1.604932735164   131.08446476   103.46189839
 Q     69  68  63     4.229863965627   156.94781499   290.88067968
 Q    146  69  68     3.087837945792    72.13545262   122.65137530
 Q    147 146  69     1.647858525625    22.75216915    37.66094153
 Q     47  28  26     4.072874966576    83.25220063   332.41002235
 Q    149  47  28     3.008762108111   151.34951930   208.53325351
 Q    149  47  28     1.601480185120   163.57689704   154.14616704
 Q     64  62  11     5.234677831504   155.41059968   137.27869831
 Q    152  64  62     2.927734104457    55.88651839    91.43739208
 Q    153 152  64     1.586694906768    24.49186205   334.35281940
 Q     87  86   9     5.149703085852   149.40707077   239.71760822
 Q    155  87  86     2.928770697180    60.77299519   169.93069050
 Q    155  87  86     1.574948142831    43.47626687   188.93264998
 Q     56  13  10    10.783069418976   108.06447531   141.34111060
 Q    158  56  13     3.016171038580   104.73181828   325.68075161
 Q    159 158  56     1.645906985138    23.89547809   210.57412634
 Q    111 110  87     8.591938658867   155.83036015   154.15542460
 Q    161 111 110     2.605013350405    60.13834466   279.33912277
 Q    162 161 111     1.500994610566    30.16162191   304.83168647
 Q     43  41  18     6.408651727856   129.60090098   219.66529687
 Q    164  43  41     2.886398157087    66.36965185   273.49568202
 Q    164  43  41     1.581284166692    91.67199801   277.98756355
 Q    151 149  47     4.156624352955   135.62485174   290.78909884
 Q    167 151 149     3.013920650498   107.76369267    89.95851988
 Q    168 167 151     1.615688216691    23.20494230   164.23944736
 Q     67  65  14     9.884134820708   115.28263369   218.45017680
 Q    170  67  65     2.917959894964    97.49507987   129.86961017
 Q    171 170  67     1.597349630903    24.89855247   227.28422484
 Q    155  87  86     8.730534738716   137.60713119   137.09019287
 Q    173 155  87     2.755308837223    96.70587028    48.33471578
 Q    174 173 155     1.546922933926    27.95329372   183.74089453
 Q     79  77  54    12.370217134004   150.60003733   180.62673892
 Q    176  79  77     2.948760049681    48.52742178   208.11274597
 Q    176  79  77     1.572111316178    28.12455338   184.77567301
 Q    169 168 167     5.692374578134    83.35106378   174.77358516
 Q    179 169 168     2.839686877656   166.98744183   292.71587201
 Q    179 169 168     1.591189802195   147.11199175   238.18470630
 Q    111 110  87     3.949211145902   107.39893391   171.76005414
 Q    182 111 110     3.063280453344    83.04517936   175.61221127
 Q    182 111 110     1.648941716780    74.51052539   153.35553629
 Q    119  85  83     8.353551421205   141.80191610   222.86235817
 Q    185 119  85     2.962835068286    56.93455083   269.17192554
 Q    185 119  85     1.587932271387    35.97186921   288.01963257
 Q     84  83  24     7.411244742316    95.56462165   234.31170466
 Q    188  84  83     2.932060972578   160.11577139    75.84799118
 Q    188  84  83     1.610707491036   138.07990988    53.04864336
 Q     92  35  16     3.560968157078   141.13856114    26.93826368
 Q    191  92  35     2.865163852729   140.88049720   243.51381248
 Q    191  92  35     1.563113104689   164.90338360   230.24732076
 Q     49  47  28     7.166024888627   116.25608258    71.16025792
 Q    194  49  47     2.770946870317    21.89926048   212.82789419
 Q    194  49  47     1.540909155735    38.25303145   255.49528815
 Q     74  66  65     4.148540706343    73.42962104   159.32872764
 Q    197  74  66     2.891033951322   115.32265667   286.82104438
 Q    197  74  66     1.587932271387   138.92312379   296.29844606
 Q    145 143  70     4.325904667498    87.24345076    98.23313712
 Q    200 145 143     2.796092326923    85.53818486   285.34252311
 Q    200 145 143     1.543224920726   113.06850026   284.25370409
 Q     71  29  25     3.775056097820   102.50684146   133.82734494
 Q    203  71  29     2.816008989836   143.24911370   305.47711296
 Q    204 203  71     1.565281955843    26.49357094   145.65985570
 Q     59  39  38     3.516820444715    75.52588272    80.07483312
 Q    206  59  39     2.778475844235   134.57115996   298.48043457
 Q    206  59  39     1.552568446584   152.11887702   336.47089394
 Q     39  38  31     6.646975686922   111.90639736   183.67260298
 Q    209  39  38     2.818290699047    84.72586555   334.98107519
 Q    210 209  39     1.573019657329    27.13410140   354.42783830
 Q    164  43  41     5.560741913931   120.51868509    25.54419355
 Q    212 164  43     2.775067814168   113.95780755    18.77663942
 Q    212 164  43     1.535220768622   106.20113602   351.53749367
 Q    117 116  89     5.270981097179   118.58262504   203.01172802
 Q    215 117 116     2.969997864260   155.84965561   172.14861866
 Q    215 117 116     1.626043180008   136.91928292   144.15687328
 Q     32  31  29     6.199453884210   158.92576705   121.69657002
 Q    218  32  31     2.994306688881    69.00075499     8.76432574
 Q    218  32  31     1.626262782032    92.31825295     5.52270945
 Q    144 143  70     7.399357751376   125.84078660   141.72226469
 Q    221 144 143     2.986126078798    61.55737470    22.51475776
 Q    222 221 144     1.580832435739    22.72205640   328.41456194
 Q    155  87  86     3.981182522827   155.24623563    70.07502318
 Q    224 155  87     2.956802494799    68.18067576   236.48882131
 Q    224 155  87     1.577213930426    66.21329265   262.88316355
 Q    172 171 170     4.492384217398   107.68677275   121.57539587
 Q    227 172 171     3.060773032575    82.76532204   131.29075795
 Q    227 172 171     1.661884942970   102.35973238   119.08145811
 Q    178 176  79     3.883007862091   119.02096865   358.29548693
 Q    230 178 176     2.815628525200   121.98695340   103.04156935
 Q    231 230 178     1.556588419699    25.71006981   174.61680121
 Q     45  44  17     5.181055631369   156.58425498   128.90832491
 Q    233  45  44     2.647573080408    73.72021462   105.62518760
 Q    234 233  45     1.496228779800    29.80108762   328.32679915
 Q    129 128 130     4.473864262657   104.02972137   178.53107576
 Q    236 129 128     2.706335904941    79.81734107   226.27190525
 Q    236 129 128     1.505270957153    57.67451940   208.52791214
 Q    186 185 119     4.132844447985   127.93300325   174.24243806
 Q    239 186 185     2.945064062961    65.35630027   165.04146420
 Q    239 186 185     1.595112445448    51.21751052   141.86162032
 Q    158  56  13     5.708505774556    62.59424459   142.00730705
 Q    242 158  56     2.857175926113   132.58447787    20.44571529
 Q    243 242 158     1.559453484556    24.51799740   259.17457325
 Q    205 204 203     6.109312449864   116.34581558   223.35833189
 Q    245 205 204     2.883427337372    27.67178339   266.80247251
 Q    245 205 204     1.581735768633    52.09352197   263.27184340
 Q    141 140  75     4.570989323608   161.34553027    12.44595320
 Q    248 141 140     3.050020321816    73.32404521   277.36990326
 Q    248 141 140     1.605377684642    53.07212487   267.74601962
 Q     67  65  14     4.662264975716   155.44411863   130.79030241
 Q    251  67  65     2.954869470162    57.90910032   357.60187272
 Q    251  67  65     1.608599887618    52.56123011    25.70174558
 Q    211 210 209     3.825563751171   102.32496619   113.92900134
 Q    254 211 210     2.853736746097   145.23132053   230.95227809
 Q    254 211 210     1.577779868917   170.53229462   252.93802137
 Q    102 101  21     8.210963344669   138.42015597   270.04035554
 Q    257 102 101     2.962051528509    91.49846664    89.59279950
 Q    258 257 102     1.624834838346    24.39578801   211.65521075
 Q    256 254 255     3.810130296178    85.16801825    97.48414520
 Q    260 256 254     3.112603246240   160.45402066    31.32471547
 Q    260 256 254     1.663388425617   162.73736454   321.41973940
 Q    150 149  47     5.407259070709   102.64867752    74.06147229
 Q    263 150 149     2.785920381021   116.60260368    98.89773872
 Q    264 263 150     1.527876009296    26.97222059   269.73783940
 Q    231 230 178     4.941263468908   106.26523463   303.71374689
 Q    266 231 230     2.837988669464   143.08324673    70.63283625
 Q    266 231 230     1.582187241675   150.65778369    21.23817306
 Q     93  92  35     4.163748994389   111.62868527    49.95153950
 Q    269  93  92     2.928526826020   136.30432666    44.00318544
 Q    270 269  93     1.587144969153    25.00254974   171.50511862
 Q    158  56  13     6.558139292179    59.41752872    57.21343007
 Q    272 158  56     2.888995118316    81.20516541    54.59123248
 Q    273 272 158     1.571997736629    24.11046115   167.65999809
 Q     33  32  31     4.378866938588    96.25699562   249.47443003
 Q    275  33  32     2.849228272537   138.87858395   295.73555637
 Q    275  33  32     1.569041782531   134.31952889   333.88577659
 Q    228 227 172     4.337117032834    98.74848311    63.32651678
 Q    278 228 227     2.749145625880    68.58674291    53.18694896
 Q    279 278 228     1.501945962023    28.41038331   180.66917142
 Q    236 129 128     4.992097078438   122.16226061    50.62375294
 Q    281 236 129     2.790787068612    59.61875400   151.67235233
 Q    282 281 236     1.510953925764    27.46758013    23.72568849
 Q    240 239 186     4.626588363435   161.61475956   163.55472036
 Q    284 240 239     2.885408223711    90.76789700   149.54663493
 Q    284 240 239     1.570406760417    76.13085762   169.71157680
 Q    284 240 239     6.192710678265    80.80251612     2.53259127
 Q    287 284 240     2.756345495807    36.08152568   289.06697514
 Q    287 284 240     1.549805867088    10.19976522   330.92750377
 Q     50  37  35     3.475606581025    99.29911506    91.42078732
 Q    290  50  37     2.926880164201   159.26334122   148.62994320
 Q    290  50  37     1.565966232140   159.34086058    80.89629819
 Q    247 245 205     5.367920012327   136.89126883   214.05626133
 Q    293 247 245     2.851733860035    66.74601226   193.37245768
 Q    293 247 245     1.541835879112    89.26822140   182.89719317
 Q    117 116  89     4.746223156479   153.79680314    19.34803096
 Q    296 117 116     2.860548552815    70.41360560    23.93523710
 Q    297 296 117     1.575288218729    25.56714497    45.72026301
 Q    135 134  34     4.087098004863   117.73666692    93.54584438
 Q    299 135 134     3.024624598440    87.43699387   166.65853967
 Q    300 299 135     1.610818341144    22.86797172   303.75290508
 Q    252 251  67     4.175567874966   103.43914594   208.01492244
 Q    302 252 251     2.931025543500    87.01950220   163.18992673
 Q    303 302 252     1.602371877942    25.12934850   345.53712861
 Q    164  43  41     4.206795233045    91.15517133   104.36530330
 Q    305 164  43     2.846595032070   110.38568597   142.79735761
 Q    305 164  43     1.518968402185    91.08554027   122.03915693
 Q    134  34  32     3.489245109099    42.37574661   143.19120055
 Q    308 134  34     3.091652019157    97.94414487   170.81075307
 Q    309 308 134     1.639602887144    21.00063667   208.83836659
 Q    121 119  85     3.897099145301    87.74799534    19.63402923
 Q    311 121 119     2.785343499644   148.33009369    18.13974554
 Q    311 121 119     1.526940813487   165.38077352   328.73338013
 Q    171 170  67     7.090326995517   143.03341044   165.69871984
 Q    314 171 170     3.065203361913    23.89295060   200.37633057
 Q    315 314 171     1.648941716780    21.91325312   263.17907324
 Q    272 158  56     7.663719042318    87.10673843   199.15696394
 Q    317 272 158     2.874185857503    92.65758840   117.98325766
 Q    317 272 158     1.593880654966    67.73174841   110.55604900
 Q    201 200 145     4.613835144893   112.19529031   265.21742517
 Q    320 201 200     2.915633705071    88.85157836   198.68050971
 Q    320 201 200     1.592087258443    99.67795400   176.01508453
 Q    318 317 272     4.723332574996   146.16304015   177.42836637
 Q    323 318 317     2.746676469085    62.96849784   245.67068094
 Q    324 323 318     1.505389571152    27.50434646    30.88302724
 Q    185 119  85     6.253309079470    92.77383676    52.27118680
 Q    326 185 119     2.964401526532   125.26151683   289.30118505
 Q    326 185 119     1.590291839481   108.39763067   308.58023864
 Q    321 320 201     6.914590298853   153.24765310   241.92978237
 Q    329 321 320     2.902191169045   110.51331293   260.57789403
 Q    330 329 321     1.572111316178    24.44708141   107.64108508
 Q    257 102 101     3.862306208057    30.69643096   253.49615198
 Q    332 257 102     2.754660727497    96.52577177   123.27016496
 Q    332 257 102     1.513787409595    81.39384489   145.52173599
 Q    202 200 145     4.298036589783   132.75868172   159.58493360
 Q    335 202 200     3.036173057117   131.85723704   263.79109776
 Q    336 335 202     1.626921410253    21.45297275   216.73324355
 Q    263 150 149     3.861011559577    53.62800451   194.65169774
 Q    338 263 150     2.766626180667   155.02265995     3.36909263
 Q    338 263 150     1.535685916570   130.73064714   341.90240153
 Q    248 141 140     6.490762267006    82.09805060   128.23245265
 Q    341 248 141     2.898620603924   124.47193119   223.44403150
 Q    342 341 248     1.602706134848    25.55957698   331.24201805
 Q    161 111 110     4.636958219505   106.62104968    77.70319417
 Q    344 161 111     3.026277076392    65.40803604   139.85629459
 Q    344 161 111     1.611040018478    50.19458492   161.43153790
 Q    238 236 129     3.823556255029    93.73182096   297.92091184
 Q    347 238 236     3.026513071018   158.79036105   144.31711114
 Q    347 238 236     1.645690004452   160.87561863    71.74008660
 Q    153 152  64     7.040187329531   118.18748199   195.88218133
 Q    350 153 152     2.898250984055   140.97402889    19.78032017
 Q    350 153 152     1.557849697400   117.99463091    10.49623276
 Q     79  77  54     3.618319775009   158.61467397   324.20655366
 Q    353  79  77     2.821013655274    76.70743841   191.66075449
 Q    353  79  77     1.545537215881    72.43484530   164.73243356
 Q     42  41  18     4.553142084195   162.35035541   125.04100283
 Q    356  42  41     2.768239166998    80.14167497   167.53168865
 Q    356  42  41     1.479427474885    52.65670097   171.79932940
 Q    243 242 158     4.717734504407    81.62159265    32.15422495
 Q    359 243 242     2.732990900779   168.25800126   318.40756227
 Q    359 243 242     1.545190592197   142.77226510   351.26115143
 Q     35  16  15     3.576977535753   146.15941584   136.48930929
 Q    362  35  16     2.886769294584   131.74921797   270.99530524
 Q    363 362  35     1.562199003380    25.29127464   167.20829344
 Q    253 251  67     4.442504593362   134.98696450    71.93742478
 Q    365 253 251     2.919856203598   137.99560411    61.95903834
 Q    365 253 251     1.579815568828   143.59578692    98.89563566
 Q    367 365 253     3.813549743656   115.64643259    54.14386444
 Q    368 367 365     3.145187875482   137.33780148   317.09713362
 Q    369 368 367     1.627579771949    19.73289409   151.88841906
 Q    138 137 103     5.468888326910   123.95773885   281.20700475
 Q    371 138 137     2.983733349184    52.35743271   120.58331756
 Q    372 371 138     1.618889897940    24.50434311   311.60743894
 Q    237 236 129     4.499612131862   123.50150476   163.23048697
 Q    374 237 236     2.738212515972    76.96806767   238.14741991
 Q    375 374 237     1.499447377078    27.00309549    46.62226314
 Q    131  45  44     4.481719694319    53.82053857   167.09170177
 Q    377 131  45     2.927185171461    82.82719181    40.09111145
 Q    378 377 131     1.592984209083    23.68221623    54.70788404
 Q    337 336 335     4.675458955172    87.38993394   180.37941698
 Q    380 337 336     2.913366946020   115.30836059   339.25866896
 Q    381 380 337     1.591862941815    24.47351128   149.69891948
 Q    271 270 269     3.425933285893   117.71751356   138.81168490
 Q    383 271 270     2.924011540802   140.64976452   312.59588266
 Q    384 383 271     1.578911137342    25.17720800   196.10820851
 Q    367 365 253     4.081152241615   101.36551303   151.69436578
 Q    386 367 365     2.984810314875   138.18649014   245.35893138
 Q    386 367 365     1.610818341144   151.51828634   210.90506168
 Q    174 173 155     4.280719826021   149.14519553   239.96090519
 Q    389 174 173     2.846783201451    72.82118802   171.53822525
 Q    390 389 174     1.573133163095    25.62769610   294.68819883
 Q    339 338 263     4.440333693744   120.12240531   172.44499312
 Q    392 339 338     2.922728905413    74.79089347   250.63066802
 Q    393 392 339     1.584104566619    25.05575878   315.23425980
 Q    283 282 281     3.812847367788   103.92747898   130.30813761
 Q    395 283 282     2.916858246790   130.41279787    60.92775753
 Q    396 395 283     1.597796692101    24.92817677   213.80142796
 Q    363 362  35     5.568955906972   133.84756050   142.90587064
 Q    398 363 362     2.999013831159   137.37423066   260.99713741
 Q    398 363 362     1.582977009663   124.10860037   283.83327170
 Q    371 138 137     5.734003329027   108.23565439     5.12902951
 Q    401 371 138     3.159292054737   116.14988015   273.93485037
 Q    402 401 371     1.627689473009    21.82387736   350.70594976
 Q     95  90  89     3.487504811588    86.46019726   262.67569233
 Q    404  95  90     2.983194720540   138.00085321   223.44995110
 Q    405 404  95     1.599248777898    23.31363717   122.08855571
 Q    114 113  70     4.792495995610   158.29701991   135.47017487
 Q    407 114 113     2.836604192571    58.02323215   354.64023415
 Q    407 114 113     1.556588419699    35.68307819   335.15404289
 Q    405 404  95     4.495006672388   129.58909788    64.59254575
 Q    410 405 404     2.826072639217    86.71242847   212.47749982
 Q    410 405 404     1.535802181545    81.93546419   185.32688260
 Q    363 362  35     5.157740840446   125.63541223   240.93936278
 Q    413 363 362     2.880701394542    55.43165933    97.43273513
 Q    413 363 362     1.597237846051    70.92794993    73.78245960
 Q    187 185 119     3.639771479389   108.72964274   100.97623160
 Q    416 187 185     2.683011842549   131.34569792   303.56470516
 Q    417 416 187     1.526122047050    28.69384350   171.06225037
 Q    207 206  59     3.960588278200    92.19825504   205.24760876
 Q    419 207 206     2.624339096108   136.85083457   234.29596272
 Q    420 419 207     1.457051152156    32.10749526   193.25511657
 Q    279 278 228     5.144117779383   163.45606236    91.17726457
 Q    422 279 278     2.922545625833    63.68932625    74.97829517
 Q    423 422 279     1.608599887618    25.13648827   242.26622986
 Q    322 320 201     3.671227723696    92.23044392   275.30319694
 Q    425 322 320     2.751872116344   146.53997093    84.07829983
 Q    426 425 322     1.531611082272    28.40175363   180.71692107
 Q    214 212 164     3.569982266514   101.53882333    20.09642043
 Q    428 214 212     2.802088562193   140.35215467   126.54723895
 Q    429 428 214     1.523663107869    25.65530096   252.73156653
 Q    179 169 168     6.732465956660    99.83119239    72.19862035
 Q    431 179 169     2.947972768917    74.99631239   332.54743135
 Q    431 179 169     1.597349630903    63.11252000   310.11290503
 Q    351 350 153     6.537414630125    84.43306635   200.73748296
 Q    434 351 350     2.839058030099    56.62435966   329.55141092
 Q    434 351 350     1.535802181545    71.81803406   303.18011697
 Q    327 326 185     4.436310704085   115.46165951   211.26473699
 Q    437 327 326     2.872508044958    60.59242732   190.28868590
 Q    438 437 327     1.555326119177    25.17963821    64.63476832
 Q     80  20  12     3.328547540888    81.77888950   153.92870449
 Q    440  80  20     2.706335904941   144.81640144   232.97989926
 Q    440  80  20     1.506338146905   172.97507722   208.61061840
 Q    251  67  65     4.262788236160   123.54413586   236.18608123
 Q    443 251  67     2.907108890388    73.37419299   237.07835942
 Q    443 251  67     1.601368688605    55.06672541   256.01904147
 Q    352 350 153     5.608476675277    91.76599720    47.99642362
 Q    446 352 350     2.851170294825   152.77536545    53.47711470
 Q    446 352 350     1.580380575665   127.72816304    44.87953361
 Q    152  64  62     4.343657915605   144.44845409   211.07300565
 Q    449 152  64     2.835156062042    77.09976492    91.39581919
 Q    450 449 152     1.559338983034    26.34675304    40.53907641
 Q    377 131  45     5.009057677992    85.22866000   254.41182589
 Q    452 377 131     3.201845249790    69.13506193    65.98473704
 Q    452 377 131     1.668318900222    52.44666097    81.07774141
 Q    217 215 117     4.347027354372   105.69945679    18.89407121
 Q    455 217 215     3.051190930311   174.61551783   276.71705802
 Q    456 455 217     1.650889669871    23.53691932    51.85907482
 Q    263 150 149     4.663796625415   109.31851758   243.80882653
 Q    458 263 150     2.967351450085    76.55598241   258.10554986
 Q    459 458 263     1.580267590459    24.71808935    32.60571788
 Q    168 167 151     3.776096514178   168.39364605   268.45835657
 Q    461 168 169     2.747391453210    69.76504621   114.40816633
 Q    461 168 169     1.518145336071    65.05248338   144.25912307
 Q    136 135 134     4.075241617820   109.51890801   206.75667396
 Q    464 136 135     3.079152027191   113.42968305   119.13797705
 Q    465 464 136     1.648941716780    21.58431684   190.23325966
 Q    159 158  56     4.590362221017   171.55040411    19.87776056
 Q    467 159 160     3.134041145358    83.45777424   136.46936171
 Q    467 159 160     1.673021409973    60.79906676   140.23623754
 Q    415 413 363     3.901540859386   131.97938221   199.09340270
 Q    470 415 413     2.947548761407   171.72560718   291.90594678
 Q    471 470 415     1.571656948736    25.97514608   304.89806156
 Q    242 158  56     4.492423962986    78.76390827   158.81921351
 Q    473 242 158     2.772235323316    84.05025097    74.00861483
 Q    473 242 158     1.545652739835    58.47124223    64.63028244
 Q    119  85  83     4.520752614421   103.45655755   273.10594446
 Q    476 119  85     2.824745532950    65.67464369   215.41537156
 Q    477 476 119     1.562427578844    25.74660938   328.26442359
 Q    220 218  32     3.403028979963   116.61613367   268.05038280
 Q    479 220 218     2.986365246319   158.10131337   218.44379055
 Q    480 479 220     1.603263074829    22.07152542   179.11828979
 Q    353  79  77     6.038288610160   125.36263324   294.45035061
 Q    482 353  79     2.752845208508   139.60221889   294.14802003
 Q    482 353  79     1.536615790054   119.00862314   272.24886461
 Q    274 273 272     6.174461453881   113.41705710   242.68639079
 Q    485 274 273     2.780531500370    22.96727094   284.01203194
 Q    486 485 274     1.571656948736    27.79938140   226.55738677
 Q    277 275  33     4.428334402338   130.78972040   111.66100587
 Q    488 277 275     2.850042830089   164.73309675    81.68551456
 Q    489 488 277     1.540793276122    26.36370206    61.65807062
 Q    358 356  42     3.523009087651    91.79039333   294.22300705
 Q    491 358 356     2.790019208625   131.14398471   314.26672945
 Q    491 358 356     1.529277730700   155.36691053   296.89453054
 Q    163 162 161     3.673415684497   118.11054521   202.11986714
 Q    494 163 162     2.902806339828   128.27890887   254.08445298
 Q    495 494 163     1.577213930426    25.03675944   209.38764947
 Q    193 191  92     4.119169525720   118.57848332   246.59157834
 Q    497 193 191     3.070790431233   139.61865098   264.13768166
 Q    498 497 193     1.648075220810    22.06465274   207.75035319
 Q    448 446 352     4.098832973679    91.08663313   310.79467512
 Q    500 448 446     2.938508947484   155.08909308   218.62914087
 Q    501 500 448     1.595672035869    23.38181347   175.46348152
 Q    140  75  74     4.489044331692   105.79018495    22.19775992
 Q    503 140  75     2.969997864260    95.26358889   327.30972015
 Q    503 140  75     1.609487635968    72.79357862   332.51922363
 Q    366 365 253     3.609030614283    85.18099889    16.32001257
 Q    506 366 365     2.745636159808    98.17349553   166.05309849
 Q    506 366 365     1.540329670492    99.92081114   193.85985233
 Q    371 138 137     4.352486873307   151.69993448   311.53182191
 Q    509 371 138     2.826767541464    82.95441000   199.01318143
 Q    509 371 138     1.542762045815    68.51148009   221.08089023
 Q    222 221 144     4.572590596420   108.83932652   141.69067293
 Q    512 222 221     2.720746285642    74.03360155   195.94610729
 Q    513 512 222     1.514377051424    26.61778496   327.13191783
 Q    177 176  79     4.707997715286   156.74018937   151.66611987
 Q    515 177 176     3.028459324984    55.92997873   333.30732624
 Q    516 515 177     1.645906985138    24.25553009   302.32023942
 Q    484 482 353     4.149960783698   134.85093220   300.28806524
 Q    518 484 482     2.709962156029   139.67901510    40.32442287
 Q    519 518 484     1.525653983230    27.85719528   201.04239192
 Q     44  17  15     4.599494031345    84.72378869   282.43610900
 Q    521  44  17     2.857550858983   147.09664332   229.69246913
 Q    521  44  17     1.563455754893   160.91240249   181.26290955
 Q    270 269  93     3.883973389877    94.14095876   118.90364680
 Q    524 270 269     2.872880976870   120.17152466   216.99581170
 Q    524 270 269     1.604487662295   144.76118791   230.70067955
 Q    250 248 141     3.632061495054   122.73738075   283.86581044
 Q    527 250 248     2.959579005807   147.10820930   279.02840112
 Q    528 527 250     1.613476459027    23.87207121   200.60127451
 Q    130 128  99     4.090416872924   110.63637249   158.78962352
 Q    530 130 128     2.983673506359   155.27125625   251.40018415
 Q    530 130 128     1.616461616915   164.18933804   321.78146740
 Q    361 359 243     3.998992705862   125.66605059    63.71284433
 Q    533 361 359     3.107780884115   132.41110133   173.17170416
 Q    534 533 361     1.671847022571    22.29349742   235.22118645
 Q    121 119  85     4.470350777053   109.79389070   292.11336305
 Q    536 121 119     3.010779142304   134.05609182   236.08178620
 Q    536 121 119     1.604598942086   155.07565352   256.77111834
 Q    341 248 141     4.810642975026    72.16107017    31.91783106
 Q    539 341 248     2.979841065801    68.00683482   115.63754610
 Q    540 539 341     1.610374894930    22.51940177    38.70820225
 Q    421 420 419     3.824163283607   136.75582575   247.43743181
 Q    542 421 420     3.008702763106   146.88428468   299.58881562
 Q    542 421 420     1.602706134848   167.52864855   317.83249179
 Q    392 339 338     4.716788228437   100.68483625    80.13167854
 Q    545 392 339     2.911037085935    79.93004515   140.75387897
 Q    546 545 392     1.571543336349    23.39069568    39.09400551
 Q     49  47  28     3.933400375153   139.79615827   149.73261357
 Q    548  49  47     2.820760467905    97.72064439   178.91300388
 Q    549 548  49     1.548422729046    27.26503116    27.06796069
 Q    482 353  79     4.039507863203    65.54525978    69.45145003
 Q    551 482 353     2.993412091541    91.66187284    45.70235427
 Q    551 482 353     1.610042230118    69.36602707    41.55693755
 Q    288 287 284     4.363753689886   146.20272902   244.21765509
 Q    554 288 287     2.865911579379    87.18485639   245.26262103
 Q    554 288 287     1.613365791551    65.46694023   262.50604535
 Q    146  69  68     3.995776644726   139.73268982     5.64287347
 Q    557 146  69     2.956500543010    93.07052630   251.06946836
 Q    557 146  69     1.596455132929    77.68822254   232.69162151
 Q    523 521  44     4.283638603211    99.32858965   326.31038536
 Q    560 523 521     3.034172904143   142.29616953    30.77829675
 Q    560 523 521     1.627579771949   165.66955310    30.91642974
 Q    357 356  42     4.392099187615   139.94122241   165.28668897
 Q    563 357 356     2.833329103375    78.74062344    80.42603843
 Q    563 357 356     1.531611082272    53.71146801    85.57985559
 Q    305 164  43     4.558276405458    76.38084294    34.89441840
 Q    566 305 164     2.924194728503   121.21116966    40.74665233
 Q    567 566 305     1.574154346690    24.71860727   247.46424490
 Q    416 187 185     4.342465659012    96.15043446    36.55911101
 Q    569 416 187     2.912570098356   173.93462410    70.93390999
 Q    569 416 187     1.567561715215   156.72115894   335.82650876
 Q    562 560 561     3.825330375515    98.88562022   255.89616599
 Q    572 562 560     2.936685485349   129.08665376   138.65209255
 Q    572 562 560     1.563455754893   153.42229422   129.26659464
 Q    487 486 485     3.650450059396    84.49947382   223.88588534
 Q    575 487 486     2.906371762652   159.79750316   236.17401078
 Q    576 575 487     1.595672035869    24.84189632   194.46431264
 Q    319 317 272     3.934671205179    95.34199247    71.95169013
 Q    578 319 317     2.854987836357   140.21774459   278.49806829
 Q    579 578 319     1.585569191900    25.84866533   175.41416069
 Q    557 146  69     4.218324204823   108.67183058   138.11865218
 Q    581 557 146     2.942213168704   100.86810704   339.95734269
 Q    582 581 557     1.565396022664    25.03122706   133.02934765
 Q    575 487 486     3.846973745412    96.83488339   294.63079557
 Q    584 575 487     2.860298864991    98.95067204    49.16066947
 Q    584 575 487     1.547846056750   124.09461372    51.69785290
 Q    227 172 171     4.635071014733   162.12075334   296.27644877
 Q    587 227 172     2.843457042457   132.11414476   306.52491577
 Q    587 227 172     1.586244716688   122.18280931   275.33527749
 Q    218  32  31     5.298180107183   128.93796657   253.71119298
 Q    590 218  32     2.792897595039    74.98078573    40.93961525
 Q    590 218  32     1.553488214701    82.95959570    15.51321931
 Q    184 182 111     6.347932970704    95.52671789   276.04512477
 Q    593 184 182     3.061356336952    36.48739013   119.66210122
 Q    594 593 184     1.632946457137    21.66299347   157.66316591
 Q    173 155  87     4.256332828560    71.51412702   188.68520080
 Q    596 173 155     2.970719204426    67.71525608   301.25422126
 Q    597 596 173     1.612037189246    22.99188968    57.43112565
 Q    202 200 145     4.215953170254    92.44741174   245.10109039
 Q    599 202 200     2.861983835068   143.29839457    74.48469449
 Q    599 202 200     1.559338983034   139.03931119   117.64361565
 Q     56  13  10     3.712001315603   132.48812262    69.59314843
 Q    602  56  13     2.982476397698   130.44635394   218.56443534
 Q    602  56  13     1.608599887618   154.57176496   207.05982475
 Q    449 152  64     4.222554883671    82.22981779   296.71344009
 Q    605 449 152     3.047150430430    80.72365773   109.49487877
 Q    605 449 152     1.635459440358    76.90925168   133.23643810
 Q    200 145 143     4.175097472766    89.36445168     5.36624378
 Q    608 200 145     2.973602815253   144.31777304    13.08157520
 Q    608 200 145     1.556129519801   123.26756769    21.05320360
 Q    328 326 185     3.688162572731   112.75949435    84.47026949
 Q    611 328 326     2.950212939139   152.80372629    55.66933031
 Q    611 328 326     1.565624131375   176.09083787    46.98818977
 Q    282 281 236     4.509046537894   155.41234056   141.55505917
 Q    614 282 281     2.920895592101    72.18752891   132.05925912
 Q    614 282 281     1.589281024975    59.42672250   106.61944196
 Q    605 449 152     4.446803060184    96.01515525   300.06236678
 Q    617 605 449     2.870642658668    66.01275429   152.58663235
 Q    618 617 605     1.556473707409    23.52481451   284.48952130
 Q    581 557 146     5.532736031153    97.41281782   163.39252957
 Q    620 581 557     3.073405873689    66.74544571   274.00070593
 Q    620 581 557     1.647533429408    48.41540864   288.22877832
 Q    123 122 112     4.675268003983   146.53721126   305.58653550
 Q    623 123 122     2.902560287161    59.25951678   358.87224970
 Q    623 123 122     1.570747819550    45.00472715    25.11707313
 Q    323 318 317     4.330318878130   164.30785134   195.36461163
 Q    626 323 318     2.858800280082    74.76248264   296.90703233
 Q    627 626 323     1.579815568828    26.80664558   312.28825399
 Q    329 321 320     4.085219029923   109.08820550   107.35361460
 Q    629 329 321     3.029284630716    70.02020415    44.53044874
 Q    629 329 321     1.636769030404    59.48681566    20.68614997

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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
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Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
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Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
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Atom 146Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
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Atom 154Q    basis set group =>   4
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Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
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Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
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Atom 168Q    basis set group =>   4
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Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
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Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
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Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
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Atom 182Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
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Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
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Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
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Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
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Atom 227Q    basis set group =>   4
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Atom 229Q    basis set group =>   4
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Atom 231Q    basis set group =>   4
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Atom 233Q    basis set group =>   4
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Atom 239Q    basis set group =>   4
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Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
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Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
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Atom 260Q    basis set group =>   4
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Atom 297Q    basis set group =>   4
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Atom 323Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
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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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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

-------------------------------------
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 final033.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   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 = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    277006
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    328800
          la=0 lb=0:  73168 shell pairs
          la=1 lb=0:  79592 shell pairs
          la=1 lb=1:  21661 shell pairs
          la=2 lb=0:  41405 shell pairs
          la=2 lb=1:  23501 shell pairs
          la=2 lb=2:   6181 shell pairs
          la=3 lb=0:  16195 shell pairs
          la=3 lb=1:   9402 shell pairs
          la=3 lb=2:   4896 shell pairs
          la=3 lb=3:   1005 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5893.720410782939 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 388.0 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final033.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5893.7204107829 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.856e-06
Time for diagonalization                   ...    1.160 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.391 sec
Total time needed                          ...    2.599 sec

Time for model grid setup =    2.111 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.973493913
     EX              =   -312.341301295
     EC              =    -12.325406522
     EX+EC           =   -324.666707817
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.3 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                  ...   462588
Total number of batches                      ...     7405
Average number of points per batch           ...       62
Average number of grid points per atom       ...      733
Time for grid setup =    7.238 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                  ...    58704
Total number of batches                      ...     1141
Average number of points per batch           ...       51
Average number of grid points per atom       ...       93
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                  ...   127743
Total number of batches                      ...     2168
Average number of points per batch           ...       58
Average number of grid points per atom       ...      202
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                  ...   273031
Total number of batches                      ...     4438
Average number of points per batch           ...       61
Average number of grid points per atom       ...      433
UseSFitting                                  ... on

Time for X-Grid setup             =   14.204 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.211 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2844.4638701857   0.000000000000 2.75515660  0.00198260  0.4086429 0.7000
  1  -2846.0412914963  -1.577421310630 2.09284331  0.00148153  0.1582243 0.7000
                               ***Turning on DIIS***
  2  -2846.5457284178  -0.504436921464 1.27045666  0.00106095  0.0346404 0.0000
  3  -2847.4505191395  -0.904790721728 1.85803021  0.00129523  0.0913819 0.0000
  4  -2847.6224809203  -0.171961780784 0.45807978  0.00032575  0.0173787 0.0000
  5  -2847.6284564255  -0.005975505256 0.13793493  0.00009967  0.0050004 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  -2847.62885681  -0.0004003883  0.000185  0.000185  0.008135  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2847.62897435  -0.0001175331  0.000077  0.000234  0.036465  0.000055
  8  -2847.62897618  -0.0000018293  0.000090  0.000080  0.012065  0.000014
  9  -2847.62898350  -0.0000073194  0.000014  0.000042  0.018263  0.000017
 10  -2847.62898359  -0.0000000922  0.000018  0.000015  0.004185  0.000004
 11  -2847.62898373  -0.0000001410  0.000003  0.000008  0.005357  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.481348397 Eh
New exchange energy                            =    -63.481384497 Eh
Exchange energy change after final integration =     -0.000036100 Eh
Total energy after final integration           =  -2847.629019755 Eh
Final COS-X integration done in                =    99.397 sec

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

Total Energy       :        -2847.62901976 Eh          -77487.92504 eV

Components:
Nuclear Repulsion  :         5893.72041078 Eh          160376.28575 eV
Electronic Energy  :        -8741.34943054 Eh         -237864.21079 eV
One Electron Energy:       -15782.93172899 Eh         -429475.40645 eV
Two Electron Energy:         7041.58229845 Eh          191611.19567 eV
Max COSX asymmetry :            0.00003049 Eh               0.00083 eV

Virial components:
Potential Energy   :        -5511.21808132 Eh         -149967.86821 eV
Kinetic Energy     :         2663.58906156 Eh           72479.94317 eV
Virial Ratio       :            2.06909473


DFT components:
N(Alpha)           :      180.000147664894 electrons
N(Beta)            :      180.000147664894 electrons
N(Total)           :      360.000295329789 electrons
E(X)               :     -252.855946107020 Eh       
E(C)               :      -14.610301490359 Eh       
E(XC)              :     -267.466247597379 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    7.3681e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0241e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0067e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1672e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final033.orca.gbw) ****
             **** DENSITY final033.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final033.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final033.orca.gbw) ****
             **** DENSITY final033.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.188070      -522.1339 
   1   2.0000     -19.178220      -521.8659 
   2   2.0000     -19.168802      -521.6096 
   3   2.0000     -19.163709      -521.4710 
   4   2.0000     -19.162053      -521.4260 
   5   2.0000     -19.160189      -521.3753 
   6   2.0000     -19.151442      -521.1372 
   7   2.0000     -19.150520      -521.1121 
   8   2.0000     -19.148963      -521.0698 
   9   2.0000     -19.148776      -521.0647 
  10   2.0000     -19.148764      -521.0644 
  11   2.0000     -19.146279      -520.9967 
  12   2.0000     -19.142457      -520.8927 
  13   2.0000     -19.142311      -520.8888 
  14   2.0000     -19.142135      -520.8840 
  15   2.0000     -19.140612      -520.8425 
  16   2.0000     -19.139233      -520.8050 
  17   2.0000     -19.137523      -520.7585 
  18   2.0000     -19.137109      -520.7472 
  19   2.0000     -19.135780      -520.7110 
  20   2.0000     -19.132523      -520.6224 
  21   2.0000     -19.131486      -520.5942 
  22   2.0000     -19.130733      -520.5737 
  23   2.0000     -19.127990      -520.4991 
  24   2.0000     -19.127609      -520.4887 
  25   2.0000     -19.122361      -520.3459 
  26   2.0000     -19.121270      -520.3162 
  27   2.0000     -19.120169      -520.2863 
  28   2.0000     -19.119878      -520.2783 
  29   2.0000     -19.118030      -520.2280 
  30   2.0000     -19.116111      -520.1758 
  31   2.0000     -19.113621      -520.1081 
  32   2.0000     -19.104972      -519.8727 
  33   2.0000     -10.230736      -278.3925 
  34   2.0000     -10.223489      -278.1953 
  35   2.0000     -10.178371      -276.9676 
  36   2.0000     -10.175601      -276.8922 
  37   2.0000      -1.066272       -29.0147 
  38   2.0000      -1.062630       -28.9156 
  39   2.0000      -1.051255       -28.6061 
  40   2.0000      -1.046075       -28.4651 
  41   2.0000      -1.043279       -28.3891 
  42   2.0000      -1.042877       -28.3781 
  43   2.0000      -1.037501       -28.2318 
  44   2.0000      -1.034540       -28.1513 
  45   2.0000      -1.034141       -28.1404 
  46   2.0000      -1.033207       -28.1150 
  47   2.0000      -1.032248       -28.0889 
  48   2.0000      -1.030336       -28.0369 
  49   2.0000      -1.028667       -27.9915 
  50   2.0000      -1.026863       -27.9424 
  51   2.0000      -1.024857       -27.8878 
  52   2.0000      -1.023294       -27.8452 
  53   2.0000      -1.022241       -27.8166 
  54   2.0000      -1.020507       -27.7694 
  55   2.0000      -1.019139       -27.7322 
  56   2.0000      -1.017043       -27.6752 
  57   2.0000      -1.015149       -27.6236 
  58   2.0000      -1.012004       -27.5380 
  59   2.0000      -1.010806       -27.5054 
  60   2.0000      -1.009067       -27.4581 
  61   2.0000      -1.007262       -27.4090 
  62   2.0000      -1.002013       -27.2662 
  63   2.0000      -1.000199       -27.2168 
  64   2.0000      -0.998491       -27.1703 
  65   2.0000      -0.997058       -27.1313 
  66   2.0000      -0.992073       -26.9957 
  67   2.0000      -0.990736       -26.9593 
  68   2.0000      -0.988366       -26.8948 
  69   2.0000      -0.983483       -26.7619 
  70   2.0000      -0.808934       -22.0122 
  71   2.0000      -0.729355       -19.8467 
  72   2.0000      -0.641185       -17.4475 
  73   2.0000      -0.594472       -16.1764 
  74   2.0000      -0.589664       -16.0456 
  75   2.0000      -0.575249       -15.6533 
  76   2.0000      -0.571020       -15.5382 
  77   2.0000      -0.568956       -15.4821 
  78   2.0000      -0.565137       -15.3782 
  79   2.0000      -0.563961       -15.3461 
  80   2.0000      -0.557451       -15.1690 
  81   2.0000      -0.555713       -15.1217 
  82   2.0000      -0.554289       -15.0830 
  83   2.0000      -0.551486       -15.0067 
  84   2.0000      -0.550627       -14.9833 
  85   2.0000      -0.550030       -14.9671 
  86   2.0000      -0.549004       -14.9392 
  87   2.0000      -0.546810       -14.8794 
  88   2.0000      -0.545764       -14.8510 
  89   2.0000      -0.544859       -14.8264 
  90   2.0000      -0.542382       -14.7590 
  91   2.0000      -0.542111       -14.7516 
  92   2.0000      -0.537188       -14.6176 
  93   2.0000      -0.536084       -14.5876 
  94   2.0000      -0.535129       -14.5616 
  95   2.0000      -0.531853       -14.4724 
  96   2.0000      -0.529710       -14.4141 
  97   2.0000      -0.526658       -14.3311 
  98   2.0000      -0.525340       -14.2952 
  99   2.0000      -0.524619       -14.2756 
 100   2.0000      -0.523349       -14.2410 
 101   2.0000      -0.519586       -14.1387 
 102   2.0000      -0.517600       -14.0846 
 103   2.0000      -0.513815       -13.9816 
 104   2.0000      -0.511615       -13.9218 
 105   2.0000      -0.510691       -13.8966 
 106   2.0000      -0.504519       -13.7287 
 107   2.0000      -0.492207       -13.3936 
 108   2.0000      -0.479506       -13.0480 
 109   2.0000      -0.458567       -12.4782 
 110   2.0000      -0.454772       -12.3750 
 111   2.0000      -0.452957       -12.3256 
 112   2.0000      -0.446380       -12.1466 
 113   2.0000      -0.441533       -12.0147 
 114   2.0000      -0.438062       -11.9203 
 115   2.0000      -0.434958       -11.8358 
 116   2.0000      -0.430712       -11.7203 
 117   2.0000      -0.429583       -11.6895 
 118   2.0000      -0.427998       -11.6464 
 119   2.0000      -0.426019       -11.5926 
 120   2.0000      -0.423661       -11.5284 
 121   2.0000      -0.422429       -11.4949 
 122   2.0000      -0.420228       -11.4350 
 123   2.0000      -0.419548       -11.4165 
 124   2.0000      -0.417077       -11.3492 
 125   2.0000      -0.412838       -11.2339 
 126   2.0000      -0.411058       -11.1854 
 127   2.0000      -0.408100       -11.1050 
 128   2.0000      -0.407076       -11.0771 
 129   2.0000      -0.405904       -11.0452 
 130   2.0000      -0.400647       -10.9022 
 131   2.0000      -0.400043       -10.8857 
 132   2.0000      -0.397753       -10.8234 
 133   2.0000      -0.396119       -10.7789 
 134   2.0000      -0.395189       -10.7537 
 135   2.0000      -0.391747       -10.6600 
 136   2.0000      -0.387693       -10.5497 
 137   2.0000      -0.383876       -10.4458 
 138   2.0000      -0.382951       -10.4206 
 139   2.0000      -0.377473       -10.2716 
 140   2.0000      -0.375897       -10.2287 
 141   2.0000      -0.374574       -10.1927 
 142   2.0000      -0.372713       -10.1420 
 143   2.0000      -0.369644       -10.0585 
 144   2.0000      -0.367519       -10.0007 
 145   2.0000      -0.367397        -9.9974 
 146   2.0000      -0.360606        -9.8126 
 147   2.0000      -0.355290        -9.6679 
 148   2.0000      -0.351510        -9.5651 
 149   2.0000      -0.351043        -9.5524 
 150   2.0000      -0.350528        -9.5384 
 151   2.0000      -0.348851        -9.4927 
 152   2.0000      -0.345935        -9.4134 
 153   2.0000      -0.345018        -9.3884 
 154   2.0000      -0.343310        -9.3419 
 155   2.0000      -0.341148        -9.2831 
 156   2.0000      -0.340418        -9.2633 
 157   2.0000      -0.337863        -9.1937 
 158   2.0000      -0.336930        -9.1683 
 159   2.0000      -0.333167        -9.0659 
 160   2.0000      -0.332330        -9.0431 
 161   2.0000      -0.331421        -9.0184 
 162   2.0000      -0.330568        -8.9952 
 163   2.0000      -0.329575        -8.9682 
 164   2.0000      -0.326166        -8.8754 
 165   2.0000      -0.325759        -8.8644 
 166   2.0000      -0.324421        -8.8279 
 167   2.0000      -0.323286        -8.7971 
 168   2.0000      -0.321671        -8.7531 
 169   2.0000      -0.320892        -8.7319 
 170   2.0000      -0.317935        -8.6514 
 171   2.0000      -0.315120        -8.5748 
 172   2.0000      -0.312410        -8.5011 
 173   2.0000      -0.310829        -8.4581 
 174   2.0000      -0.308778        -8.4023 
 175   2.0000      -0.303982        -8.2718 
 176   2.0000      -0.300161        -8.1678 
 177   2.0000      -0.299706        -8.1554 
 178   2.0000      -0.297104        -8.0846 
 179   2.0000      -0.293493        -7.9864 
 180   0.0000      -0.040859        -1.1118 
 181   0.0000      -0.024857        -0.6764 
 182   0.0000      -0.013866        -0.3773 
 183   0.0000      -0.010874        -0.2959 
 184   0.0000      -0.004349        -0.1184 
 185   0.0000      -0.000369        -0.0100 
 186   0.0000       0.010729         0.2919 
 187   0.0000       0.013160         0.3581 
 188   0.0000       0.016990         0.4623 
 189   0.0000       0.018083         0.4921 
 190   0.0000       0.025221         0.6863 
 191   0.0000       0.027826         0.7572 
 192   0.0000       0.032245         0.8774 
 193   0.0000       0.035330         0.9614 
 194   0.0000       0.042444         1.1549 
 195   0.0000       0.045131         1.2281 
 196   0.0000       0.047692         1.2978 
 197   0.0000       0.050091         1.3631 
 198   0.0000       0.057131         1.5546 
 199   0.0000       0.058599         1.5945 
 200   0.0000       0.060128         1.6362 
 201   0.0000       0.061828         1.6824 
 202   0.0000       0.066496         1.8094 
 203   0.0000       0.068359         1.8601 
 204   0.0000       0.069395         1.8883 
 205   0.0000       0.073730         2.0063 
 206   0.0000       0.075511         2.0547 
 207   0.0000       0.078621         2.1394 
 208   0.0000       0.082323         2.2401 
 209   0.0000       0.084357         2.2955 
 210   0.0000       0.085476         2.3259 
 211   0.0000       0.086127         2.3436 
 212   0.0000       0.089579         2.4376 
 213   0.0000       0.090584         2.4649 
 214   0.0000       0.093127         2.5341 
 215   0.0000       0.094683         2.5765 
 216   0.0000       0.096678         2.6308 
 217   0.0000       0.099166         2.6984 
 218   0.0000       0.100661         2.7391 
 219   0.0000       0.101170         2.7530 
 220   0.0000       0.102765         2.7964 
 221   0.0000       0.105078         2.8593 
 222   0.0000       0.107336         2.9208 
 223   0.0000       0.109752         2.9865 
 224   0.0000       0.112115         3.0508 
 225   0.0000       0.113364         3.0848 
 226   0.0000       0.113719         3.0945 
 227   0.0000       0.114318         3.1107 
 228   0.0000       0.118793         3.2325 
 229   0.0000       0.121093         3.2951 
 230   0.0000       0.122186         3.3249 
 231   0.0000       0.123788         3.3684 
 232   0.0000       0.124621         3.3911 
 233   0.0000       0.126066         3.4304 
 234   0.0000       0.128421         3.4945 
 235   0.0000       0.130241         3.5440 
 236   0.0000       0.131065         3.5665 
 237   0.0000       0.132778         3.6131 
 238   0.0000       0.134022         3.6469 
 239   0.0000       0.136547         3.7156 
 240   0.0000       0.136866         3.7243 
 241   0.0000       0.138377         3.7654 
 242   0.0000       0.139630         3.7995 
 243   0.0000       0.141431         3.8485 
 244   0.0000       0.142332         3.8730 
 245   0.0000       0.142638         3.8814 
 246   0.0000       0.143941         3.9168 
 247   0.0000       0.145206         3.9513 
 248   0.0000       0.147036         4.0010 
 249   0.0000       0.149203         4.0600 
 250   0.0000       0.149804         4.0764 
 251   0.0000       0.151493         4.1223 
 252   0.0000       0.152367         4.1461 
 253   0.0000       0.154865         4.2141 
 254   0.0000       0.155461         4.2303 
 255   0.0000       0.157385         4.2827 
 256   0.0000       0.158422         4.3109 
 257   0.0000       0.159773         4.3477 
 258   0.0000       0.161576         4.3967 
 259   0.0000       0.163498         4.4490 
 260   0.0000       0.164613         4.4793 
 261   0.0000       0.165307         4.4982 
 262   0.0000       0.167222         4.5503 
 263   0.0000       0.167788         4.5658 
 264   0.0000       0.170986         4.6528 
 265   0.0000       0.173488         4.7209 
 266   0.0000       0.174209         4.7405 
 267   0.0000       0.175038         4.7630 
 268   0.0000       0.176555         4.8043 
 269   0.0000       0.177007         4.8166 
 270   0.0000       0.178814         4.8658 
 271   0.0000       0.180160         4.9024 
 272   0.0000       0.182419         4.9639 
 273   0.0000       0.183021         4.9803 
 274   0.0000       0.184008         5.0071 
 275   0.0000       0.186509         5.0752 
 276   0.0000       0.187705         5.1077 
 277   0.0000       0.189964         5.1692 
 278   0.0000       0.190160         5.1745 
 279   0.0000       0.191389         5.2080 
 280   0.0000       0.192030         5.2254 
 281   0.0000       0.193410         5.2630 
 282   0.0000       0.195518         5.3203 
 283   0.0000       0.196237         5.3399 
 284   0.0000       0.196677         5.3519 
 285   0.0000       0.199052         5.4165 
 286   0.0000       0.200742         5.4625 
 287   0.0000       0.200967         5.4686 
 288   0.0000       0.204320         5.5598 
 289   0.0000       0.206298         5.6137 
 290   0.0000       0.207408         5.6439 
 291   0.0000       0.208341         5.6692 
 292   0.0000       0.211344         5.7510 
 293   0.0000       0.211940         5.7672 
 294   0.0000       0.212827         5.7913 
 295   0.0000       0.213482         5.8092 
 296   0.0000       0.216603         5.8941 
 297   0.0000       0.217032         5.9057 
 298   0.0000       0.219656         5.9771 
 299   0.0000       0.220817         6.0087 
 300   0.0000       0.221963         6.0399 
 301   0.0000       0.223380         6.0785 
 302   0.0000       0.224209         6.1010 
 303   0.0000       0.225080         6.1247 
 304   0.0000       0.226345         6.1592 
 305   0.0000       0.227307         6.1853 
 306   0.0000       0.230413         6.2698 
 307   0.0000       0.232533         6.3276 
 308   0.0000       0.234176         6.3723 
 309   0.0000       0.235007         6.3949 
 310   0.0000       0.236957         6.4479 
 311   0.0000       0.238762         6.4970 
 312   0.0000       0.239517         6.5176 
 313   0.0000       0.240285         6.5385 
 314   0.0000       0.241838         6.5807 
 315   0.0000       0.242272         6.5926 
 316   0.0000       0.244824         6.6620 
 317   0.0000       0.246356         6.7037 
 318   0.0000       0.248916         6.7733 
 319   0.0000       0.249351         6.7852 
 320   0.0000       0.251373         6.8402 
 321   0.0000       0.253434         6.8963 
 322   0.0000       0.253758         6.9051 
 323   0.0000       0.254263         6.9188 
 324   0.0000       0.257413         7.0046 
 325   0.0000       0.258963         7.0467 
 326   0.0000       0.260086         7.0773 
 327   0.0000       0.261001         7.1022 
 328   0.0000       0.263818         7.1789 
 329   0.0000       0.264886         7.2079 
 330   0.0000       0.266814         7.2604 
 331   0.0000       0.267369         7.2755 
 332   0.0000       0.269590         7.3359 
 333   0.0000       0.271432         7.3860 
 334   0.0000       0.274625         7.4729 
 335   0.0000       0.276830         7.5329 
 336   0.0000       0.278506         7.5785 
 337   0.0000       0.279584         7.6079 
 338   0.0000       0.280351         7.6287 
 339   0.0000       0.281741         7.6666 
 340   0.0000       0.284354         7.7377 
 341   0.0000       0.285343         7.7646 
 342   0.0000       0.285845         7.7782 
 343   0.0000       0.288432         7.8486 
 344   0.0000       0.289593         7.8802 
 345   0.0000       0.290577         7.9070 
 346   0.0000       0.292767         7.9666 
 347   0.0000       0.294475         8.0131 
 348   0.0000       0.295801         8.0492 
 349   0.0000       0.297384         8.0922 
 350   0.0000       0.298814         8.1311 
 351   0.0000       0.301451         8.2029 
 352   0.0000       0.302788         8.2393 
 353   0.0000       0.303939         8.2706 
 354   0.0000       0.306091         8.3292 
 355   0.0000       0.307818         8.3761 
 356   0.0000       0.310389         8.4461 
 357   0.0000       0.311293         8.4707 
 358   0.0000       0.312704         8.5091 
 359   0.0000       0.314376         8.5546 
 360   0.0000       0.315594         8.5878 
 361   0.0000       0.318311         8.6617 
 362   0.0000       0.320728         8.7275 
 363   0.0000       0.321587         8.7508 
 364   0.0000       0.323155         8.7935 
 365   0.0000       0.324043         8.8176 
 366   0.0000       0.327403         8.9091 
 367   0.0000       0.329203         8.9581 
 368   0.0000       0.332738         9.0543 
 369   0.0000       0.334028         9.0894 
 370   0.0000       0.337220         9.1762 
 371   0.0000       0.337603         9.1866 
 372   0.0000       0.340228         9.2581 
 373   0.0000       0.341325         9.2879 
 374   0.0000       0.344978         9.3873 
 375   0.0000       0.347035         9.4433 
 376   0.0000       0.348514         9.4835 
 377   0.0000       0.349418         9.5081 
 378   0.0000       0.350849         9.5471 
 379   0.0000       0.354967         9.6591 
 380   0.0000       0.356018         9.6877 
 381   0.0000       0.358492         9.7551 
 382   0.0000       0.359750         9.7893 
 383   0.0000       0.363033         9.8786 
 384   0.0000       0.364568         9.9204 
 385   0.0000       0.367331         9.9956 
 386   0.0000       0.369085        10.0433 
 387   0.0000       0.371629        10.1125 
 388   0.0000       0.372496        10.1361 
 389   0.0000       0.375500        10.2179 
 390   0.0000       0.376247        10.2382 
 391   0.0000       0.378850        10.3090 
 392   0.0000       0.380910        10.3651 
 393   0.0000       0.385766        10.4972 
 394   0.0000       0.387887        10.5549 
 395   0.0000       0.389447        10.5974 
 396   0.0000       0.391452        10.6520 
 397   0.0000       0.391936        10.6651 
 398   0.0000       0.394534        10.7358 
 399   0.0000       0.398006        10.8303 
 400   0.0000       0.399844        10.8803 
 401   0.0000       0.401244        10.9184 
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 1727   0.0000       3.962920       107.8365 
 1728   0.0000       3.966461       107.9329 
 1729   0.0000       3.967248       107.9543 
 1730   0.0000       3.972893       108.1079 
 1731   0.0000       3.973404       108.1218 
 1732   0.0000       3.975624       108.1822 
 1733   0.0000       3.979103       108.2769 
 1734   0.0000       3.979891       108.2984 
 1735   0.0000       3.982573       108.3713 
 1736   0.0000       3.985249       108.4441 
 1737   0.0000       3.987239       108.4983 
 1738   0.0000       3.988484       108.5322 
 1739   0.0000       3.989114       108.5493 
 1740   0.0000       3.993034       108.6560 
 1741   0.0000       3.995351       108.7190 
 1742   0.0000       3.997730       108.7838 
 1743   0.0000       4.003316       108.9358 
 1744   0.0000       4.003603       108.9436 
 1745   0.0000       4.005448       108.9938 
 1746   0.0000       4.007281       109.0437 
 1747   0.0000       4.009236       109.0968 
 1748   0.0000       4.009968       109.1168 
 1749   0.0000       4.010969       109.1440 
 1750   0.0000       4.015917       109.2787 
 1751   0.0000       4.016668       109.2991 
 1752   0.0000       4.020023       109.3904 
 1753   0.0000       4.021729       109.4368 
 1754   0.0000       4.023079       109.4736 
 1755   0.0000       4.025330       109.5348 
 1756   0.0000       4.027163       109.5847 
 1757   0.0000       4.028041       109.6086 
 1758   0.0000       4.031000       109.6891 
 1759   0.0000       4.034083       109.7730 
 1760   0.0000       4.036247       109.8319 
 1761   0.0000       4.038745       109.8998 
 1762   0.0000       4.039447       109.9189 
 1763   0.0000       4.040249       109.9408 
 1764   0.0000       4.042030       109.9892 
 1765   0.0000       4.045554       110.0851 
 1766   0.0000       4.045828       110.0926 
 1767   0.0000       4.048396       110.1625 
 1768   0.0000       4.050012       110.2064 
 1769   0.0000       4.052168       110.2651 
 1770   0.0000       4.053010       110.2880 
 1771   0.0000       4.055932       110.3675 
 1772   0.0000       4.056373       110.3795 
 1773   0.0000       4.060526       110.4925 
 1774   0.0000       4.062049       110.5340 
 1775   0.0000       4.062321       110.5414 
 1776   0.0000       4.063316       110.5684 
 1777   0.0000       4.064129       110.5906 
 1778   0.0000       4.065691       110.6331 
 1779   0.0000       4.067552       110.6837 
 1780   0.0000       4.071013       110.7779 
 1781   0.0000       4.072574       110.8204 
 1782   0.0000       4.074450       110.8714 
 1783   0.0000       4.075903       110.9109 
 1784   0.0000       4.078080       110.9702 
 1785   0.0000       4.079625       111.0123 
 1786   0.0000       4.082394       111.0876 
 1787   0.0000       4.084706       111.1505 
 1788   0.0000       4.085747       111.1788 
 1789   0.0000       4.088265       111.2473 
 1790   0.0000       4.091415       111.3331 
 1791   0.0000       4.092304       111.3573 
 1792   0.0000       4.093523       111.3904 
 1793   0.0000       4.095598       111.4469 
 1794   0.0000       4.099824       111.5619 
 1795   0.0000       4.102067       111.6229 
 1796   0.0000       4.103565       111.6637 
 1797   0.0000       4.107303       111.7654 
 1798   0.0000       4.108013       111.7847 
 1799   0.0000       4.109577       111.8273 
 1800   0.0000       4.112190       111.8984 
 1801   0.0000       4.113519       111.9345 
 1802   0.0000       4.117388       112.0398 
 1803   0.0000       4.118992       112.0835 
 1804   0.0000       4.119850       112.1068 
 1805   0.0000       4.120250       112.1177 
 1806   0.0000       4.124787       112.2412 
 1807   0.0000       4.126117       112.2773 
 1808   0.0000       4.126955       112.3002 
 1809   0.0000       4.128675       112.3470 
 1810   0.0000       4.130826       112.4055 
 1811   0.0000       4.132590       112.4535 
 1812   0.0000       4.133639       112.4820 
 1813   0.0000       4.137358       112.5832 
 1814   0.0000       4.140098       112.6578 
 1815   0.0000       4.144254       112.7709 
 1816   0.0000       4.145450       112.8034 
 1817   0.0000       4.148641       112.8903 
 1818   0.0000       4.151278       112.9620 
 1819   0.0000       4.153717       113.0284 
 1820   0.0000       4.155853       113.0865 
 1821   0.0000       4.158801       113.1667 
 1822   0.0000       4.160079       113.2015 
 1823   0.0000       4.161243       113.2332 
 1824   0.0000       4.165753       113.3559 
 1825   0.0000       4.167068       113.3917 
 1826   0.0000       4.169148       113.4483 
 1827   0.0000       4.171603       113.5151 
 1828   0.0000       4.173557       113.5683 
 1829   0.0000       4.176949       113.6606 
 1830   0.0000       4.178136       113.6929 
 1831   0.0000       4.179977       113.7429 
 1832   0.0000       4.181584       113.7867 
 1833   0.0000       4.186529       113.9212 
 1834   0.0000       4.190198       114.0211 
 1835   0.0000       4.192546       114.0850 
 1836   0.0000       4.193637       114.1147 
 1837   0.0000       4.196465       114.1916 
 1838   0.0000       4.199092       114.2631 
 1839   0.0000       4.200786       114.3092 
 1840   0.0000       4.202507       114.3560 
 1841   0.0000       4.203822       114.3918 
 1842   0.0000       4.208996       114.5326 
 1843   0.0000       4.211206       114.5927 
 1844   0.0000       4.213061       114.6432 
 1845   0.0000       4.214761       114.6895 
 1846   0.0000       4.216745       114.7435 
 1847   0.0000       4.218696       114.7966 
 1848   0.0000       4.221255       114.8662 
 1849   0.0000       4.222644       114.9040 
 1850   0.0000       4.225504       114.9818 
 1851   0.0000       4.227069       115.0244 
 1852   0.0000       4.228164       115.0542 
 1853   0.0000       4.230231       115.1105 
 1854   0.0000       4.233501       115.1994 
 1855   0.0000       4.236104       115.2703 
 1856   0.0000       4.241357       115.4132 
 1857   0.0000       4.242356       115.4404 
 1858   0.0000       4.245296       115.5204 
 1859   0.0000       4.250153       115.6526 
 1860   0.0000       4.250887       115.6725 
 1861   0.0000       4.251691       115.6944 
 1862   0.0000       4.255229       115.7907 
 1863   0.0000       4.259277       115.9008 
 1864   0.0000       4.261205       115.9533 
 1865   0.0000       4.264279       116.0369 
 1866   0.0000       4.266648       116.1014 
 1867   0.0000       4.266986       116.1106 
 1868   0.0000       4.270405       116.2036 
 1869   0.0000       4.273065       116.2760 
 1870   0.0000       4.276901       116.3804 
 1871   0.0000       4.280393       116.4754 
 1872   0.0000       4.285844       116.6238 
 1873   0.0000       4.286279       116.6356 
 1874   0.0000       4.289156       116.7139 
 1875   0.0000       4.296055       116.9016 
 1876   0.0000       4.297654       116.9451 
 1877   0.0000       4.298236       116.9609 
 1878   0.0000       4.303001       117.0906 
 1879   0.0000       4.306571       117.1878 
 1880   0.0000       4.307356       117.2091 
 1881   0.0000       4.311022       117.3089 
 1882   0.0000       4.313666       117.3808 
 1883   0.0000       4.318092       117.5012 
 1884   0.0000       4.322793       117.6292 
 1885   0.0000       4.326294       117.7244 
 1886   0.0000       4.326441       117.7284 
 1887   0.0000       4.332604       117.8961 
 1888   0.0000       4.336141       117.9924 
 1889   0.0000       4.336798       118.0103 
 1890   0.0000       4.341255       118.1316 
 1891   0.0000       4.343700       118.1981 
 1892   0.0000       4.345983       118.2602 
 1893   0.0000       4.351303       118.4050 
 1894   0.0000       4.352976       118.4505 
 1895   0.0000       4.354721       118.4980 
 1896   0.0000       4.358153       118.5914 
 1897   0.0000       4.359820       118.6367 
 1898   0.0000       4.360974       118.6681 
 1899   0.0000       4.364648       118.7681 
 1900   0.0000       4.368200       118.8648 
 1901   0.0000       4.374405       119.0336 
 1902   0.0000       4.374984       119.0494 
 1903   0.0000       4.378363       119.1413 
 1904   0.0000       4.383318       119.2761 
 1905   0.0000       4.387737       119.3964 
 1906   0.0000       4.387986       119.4032 
 1907   0.0000       4.395378       119.6043 
 1908   0.0000       4.396336       119.6304 
 1909   0.0000       4.403527       119.8261 
 1910   0.0000       4.407011       119.9209 
 1911   0.0000       4.409722       119.9946 
 1912   0.0000       4.414163       120.1155 
 1913   0.0000       4.419400       120.2580 
 1914   0.0000       4.427086       120.4671 
 1915   0.0000       4.430260       120.5535 
 1916   0.0000       4.430920       120.5715 
 1917   0.0000       4.433794       120.6497 
 1918   0.0000       4.439111       120.7944 
 1919   0.0000       4.440784       120.8399 
 1920   0.0000       4.443081       120.9024 
 1921   0.0000       4.447520       121.0232 
 1922   0.0000       4.454057       121.2010 
 1923   0.0000       4.458486       121.3216 
 1924   0.0000       4.463553       121.4594 
 1925   0.0000       4.465434       121.5106 
 1926   0.0000       4.470720       121.6545 
 1927   0.0000       4.475157       121.7752 
 1928   0.0000       4.480566       121.9224 
 1929   0.0000       4.484226       122.0220 
 1930   0.0000       4.488982       122.1514 
 1931   0.0000       4.493461       122.2733 
 1932   0.0000       4.496422       122.3539 
 1933   0.0000       4.499136       122.4277 
 1934   0.0000       4.503605       122.5493 
 1935   0.0000       4.509713       122.7155 
 1936   0.0000       4.510862       122.7468 
 1937   0.0000       4.518445       122.9531 
 1938   0.0000       4.523760       123.0978 
 1939   0.0000       4.527277       123.1935 
 1940   0.0000       4.531048       123.2961 
 1941   0.0000       4.536399       123.4417 
 1942   0.0000       4.539265       123.5197 
 1943   0.0000       4.549268       123.7919 
 1944   0.0000       4.553954       123.9194 
 1945   0.0000       4.557544       124.0171 
 1946   0.0000       4.565748       124.2403 
 1947   0.0000       4.567526       124.2887 
 1948   0.0000       4.576690       124.5381 
 1949   0.0000       4.581484       124.6685 
 1950   0.0000       4.591583       124.9433 
 1951   0.0000       4.594338       125.0183 
 1952   0.0000       4.599809       125.1672 
 1953   0.0000       4.605442       125.3204 
 1954   0.0000       4.608657       125.4079 
 1955   0.0000       4.610846       125.4675 
 1956   0.0000       4.619962       125.7156 
 1957   0.0000       4.620464       125.7292 
 1958   0.0000       4.626714       125.8993 
 1959   0.0000       4.631818       126.0382 
 1960   0.0000       4.635979       126.1514 
 1961   0.0000       4.641998       126.3152 
 1962   0.0000       4.646324       126.4329 
 1963   0.0000       4.649926       126.5309 
 1964   0.0000       4.655151       126.6731 
 1965   0.0000       4.659626       126.7949 
 1966   0.0000       4.666676       126.9867 
 1967   0.0000       4.669673       127.0683 
 1968   0.0000       4.672229       127.1378 
 1969   0.0000       4.676067       127.2423 
 1970   0.0000       4.683813       127.4530 
 1971   0.0000       4.685176       127.4901 
 1972   0.0000       4.687577       127.5555 
 1973   0.0000       4.690195       127.6267 
 1974   0.0000       4.693348       127.7125 
 1975   0.0000       4.697564       127.8272 
 1976   0.0000       4.700577       127.9092 
 1977   0.0000       4.703182       127.9801 
 1978   0.0000       4.706158       128.0611 
 1979   0.0000       4.708940       128.1368 
 1980   0.0000       4.710074       128.1676 
 1981   0.0000       4.713283       128.2549 
 1982   0.0000       4.716076       128.3310 
 1983   0.0000       4.717830       128.3787 
 1984   0.0000       4.728630       128.6726 
 1985   0.0000       4.731175       128.7418 
 1986   0.0000       4.732424       128.7758 
 1987   0.0000       4.736749       128.8935 
 1988   0.0000       4.738482       128.9406 
 1989   0.0000       4.744831       129.1134 
 1990   0.0000       4.747534       129.1870 
 1991   0.0000       4.748500       129.2132 
 1992   0.0000       4.752591       129.3246 
 1993   0.0000       4.753537       129.3503 
 1994   0.0000       4.756653       129.4351 
 1995   0.0000       4.758912       129.4966 
 1996   0.0000       4.763598       129.6241 
 1997   0.0000       4.766860       129.7129 
 1998   0.0000       4.767847       129.7397 
 1999   0.0000       4.773239       129.8864 
 2000   0.0000       4.776500       129.9752 
 2001   0.0000       4.777174       129.9935 
 2002   0.0000       4.777742       130.0090 
 2003   0.0000       4.782983       130.1516 
 2004   0.0000       4.785381       130.2168 
 2005   0.0000       4.787788       130.2823 
 2006   0.0000       4.791072       130.3717 
 2007   0.0000       4.793257       130.4311 
 2008   0.0000       4.795372       130.4887 
 2009   0.0000       4.797643       130.5505 
 2010   0.0000       4.801802       130.6637 
 2011   0.0000       4.804566       130.7389 
 2012   0.0000       4.804798       130.7452 
 2013   0.0000       4.806965       130.8042 
 2014   0.0000       4.810357       130.8965 
 2015   0.0000       4.812341       130.9505 
 2016   0.0000       4.819752       131.1521 
 2017   0.0000       4.822419       131.2247 
 2018   0.0000       4.823097       131.2431 
 2019   0.0000       4.825127       131.2984 
 2020   0.0000       4.827451       131.3616 
 2021   0.0000       4.828449       131.3888 
 2022   0.0000       4.831765       131.4790 
 2023   0.0000       4.835322       131.5758 
 2024   0.0000       4.838274       131.6561 
 2025   0.0000       4.839947       131.7016 
 2026   0.0000       4.842806       131.7794 
 2027   0.0000       4.846218       131.8723 
 2028   0.0000       4.849577       131.9637 
 2029   0.0000       4.852578       132.0454 
 2030   0.0000       4.855267       132.1185 
 2031   0.0000       4.859080       132.2223 
 2032   0.0000       4.860861       132.2708 
 2033   0.0000       4.863879       132.3529 
 2034   0.0000       4.866103       132.4134 
 2035   0.0000       4.867216       132.4437 
 2036   0.0000       4.869869       132.5159 
 2037   0.0000       4.870904       132.5440 
 2038   0.0000       4.875036       132.6565 
 2039   0.0000       4.877092       132.7124 
 2040   0.0000       4.881461       132.8313 
 2041   0.0000       4.883017       132.8736 
 2042   0.0000       4.884649       132.9180 
 2043   0.0000       4.886849       132.9779 
 2044   0.0000       4.889911       133.0612 
 2045   0.0000       4.892933       133.1435 
 2046   0.0000       4.896398       133.2378 
 2047   0.0000       4.898823       133.3038 
 2048   0.0000       4.905563       133.4871 
 2049   0.0000       4.907526       133.5406 
 2050   0.0000       4.911565       133.6505 
 2051   0.0000       4.913869       133.7132 
 2052   0.0000       4.917722       133.8180 
 2053   0.0000       4.920652       133.8977 
 2054   0.0000       4.923463       133.9742 
 2055   0.0000       4.925429       134.0277 
 2056   0.0000       4.927998       134.0976 
 2057   0.0000       4.929759       134.1456 
 2058   0.0000       4.934109       134.2639 
 2059   0.0000       4.936232       134.3217 
 2060   0.0000       4.938690       134.3886 
 2061   0.0000       4.940754       134.4447 
 2062   0.0000       4.941968       134.4778 
 2063   0.0000       4.945708       134.5796 
 2064   0.0000       4.947138       134.6185 
 2065   0.0000       4.951462       134.7361 
 2066   0.0000       4.952403       134.7617 
 2067   0.0000       4.960563       134.9838 
 2068   0.0000       4.961230       135.0019 
 2069   0.0000       4.962310       135.0313 
 2070   0.0000       4.966626       135.1488 
 2071   0.0000       4.969388       135.2239 
 2072   0.0000       4.973418       135.3336 
 2073   0.0000       4.974167       135.3540 
 2074   0.0000       4.979265       135.4927 
 2075   0.0000       4.981352       135.5495 
 2076   0.0000       4.983782       135.6156 
 2077   0.0000       4.987529       135.7176 
 2078   0.0000       4.990542       135.7995 
 2079   0.0000       4.993220       135.8724 
 2080   0.0000       5.001096       136.0867 
 2081   0.0000       5.002607       136.1279 
 2082   0.0000       5.006057       136.2217 
 2083   0.0000       5.009937       136.3273 
 2084   0.0000       5.015408       136.4762 
 2085   0.0000       5.019483       136.5871 
 2086   0.0000       5.020474       136.6140 
 2087   0.0000       5.025517       136.7513 
 2088   0.0000       5.030152       136.8774 
 2089   0.0000       5.032221       136.9337 
 2090   0.0000       5.036308       137.0449 
 2091   0.0000       5.040241       137.1519 
 2092   0.0000       5.042895       137.2241 
 2093   0.0000       5.050288       137.4253 
 2094   0.0000       5.052317       137.4805 
 2095   0.0000       5.054509       137.5402 
 2096   0.0000       5.056824       137.6032 
 2097   0.0000       5.062395       137.7548 
 2098   0.0000       5.069566       137.9499 
 2099   0.0000       5.076036       138.1260 
 2100   0.0000       5.079385       138.2171 
 2101   0.0000       5.083865       138.3390 
 2102   0.0000       5.087219       138.4303 
 2103   0.0000       5.089068       138.4806 
 2104   0.0000       5.093415       138.5989 
 2105   0.0000       5.096342       138.6785 
 2106   0.0000       5.099701       138.7699 
 2107   0.0000       5.100847       138.8011 
 2108   0.0000       5.103754       138.8802 
 2109   0.0000       5.106021       138.9419 
 2110   0.0000       5.115713       139.2056 
 2111   0.0000       5.122207       139.3823 
 2112   0.0000       5.123756       139.4245 
 2113   0.0000       5.129485       139.5804 
 2114   0.0000       5.132394       139.6596 
 2115   0.0000       5.134350       139.7128 
 2116   0.0000       5.144136       139.9791 
 2117   0.0000       5.150005       140.1387 
 2118   0.0000       5.151504       140.1795 
 2119   0.0000       5.155896       140.2991 
 2120   0.0000       5.164115       140.5227 
 2121   0.0000       5.170807       140.7048 
 2122   0.0000       5.176326       140.8550 
 2123   0.0000       5.181802       141.0040 
 2124   0.0000       5.187095       141.1480 
 2125   0.0000       5.188306       141.1810 
 2126   0.0000       5.192986       141.3083 
 2127   0.0000       5.195305       141.3714 
 2128   0.0000       5.202863       141.5771 
 2129   0.0000       5.205646       141.6528 
 2130   0.0000       5.214068       141.8820 
 2131   0.0000       5.219553       142.0312 
 2132   0.0000       5.219636       142.0335 
 2133   0.0000       5.231439       142.3547 
 2134   0.0000       5.235215       142.4574 
 2135   0.0000       5.242492       142.6555 
 2136   0.0000       5.244435       142.7083 
 2137   0.0000       5.250180       142.8647 
 2138   0.0000       5.253401       142.9523 
 2139   0.0000       5.259770       143.1256 
 2140   0.0000       5.262331       143.1953 
 2141   0.0000       5.268911       143.3744 
 2142   0.0000       5.279996       143.6760 
 2143   0.0000       5.281263       143.7105 
 2144   0.0000       5.289720       143.9406 
 2145   0.0000       5.291655       143.9933 
 2146   0.0000       5.299160       144.1975 
 2147   0.0000       5.304617       144.3460 
 2148   0.0000       5.307889       144.4350 
 2149   0.0000       5.311467       144.5324 
 2150   0.0000       5.312429       144.5585 
 2151   0.0000       5.316177       144.6605 
 2152   0.0000       5.325163       144.9050 
 2153   0.0000       5.325692       144.9195 
 2154   0.0000       5.331255       145.0708 
 2155   0.0000       5.335189       145.1779 
 2156   0.0000       5.341427       145.3476 
 2157   0.0000       5.349455       145.5661 
 2158   0.0000       5.357625       145.7884 
 2159   0.0000       5.361365       145.8902 
 2160   0.0000       5.370101       146.1279 
 2161   0.0000       5.371182       146.1573 
 2162   0.0000       5.375026       146.2619 
 2163   0.0000       5.382679       146.4701 
 2164   0.0000       5.393432       146.7627 
 2165   0.0000       5.400303       146.9497 
 2166   0.0000       5.412270       147.2754 
 2167   0.0000       5.420133       147.4893 
 2168   0.0000       5.432565       147.8276 
 2169   0.0000       5.437223       147.9544 
 2170   0.0000       5.447884       148.2445 
 2171   0.0000       5.460564       148.5895 
 2172   0.0000       5.463240       148.6623 
 2173   0.0000       5.463837       148.6786 
 2174   0.0000       5.466287       148.7452 
 2175   0.0000       5.479524       149.1054 
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 2177   0.0000       5.497625       149.5980 
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 2180   0.0000       5.512884       150.0132 
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 2184   0.0000       5.543653       150.8505 
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 2193   0.0000       5.647421       153.6741 
 2194   0.0000       5.652477       153.8117 
 2195   0.0000       5.655748       153.9007 
 2196   0.0000       5.666886       154.2038 
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 2198   0.0000       5.704529       155.2281 
 2199   0.0000       5.707927       155.3206 
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 2201   0.0000       5.725858       155.8085 
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 2203   0.0000       5.738993       156.1659 
 2204   0.0000       5.749343       156.4476 
 2205   0.0000       5.751313       156.5012 
 2206   0.0000       5.757908       156.6806 
 2207   0.0000       5.761257       156.7718 
 2208   0.0000       5.766314       156.9094 
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 2210   0.0000       5.791117       157.5843 
 2211   0.0000       5.801297       157.8613 
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 2213   0.0000       5.813621       158.1967 
 2214   0.0000       5.817360       158.2984 
 2215   0.0000       5.822277       158.4322 
 2216   0.0000       5.837367       158.8428 
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 2219   0.0000       5.856135       159.3535 
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 2222   0.0000       5.884949       160.1376 
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 2224   0.0000       5.918113       161.0400 
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 2226   0.0000       5.940615       161.6524 
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 2246   0.0000       6.051401       164.6670 
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 2257   0.0000       6.085550       165.5962 
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 2267   0.0000       6.123651       166.6330 
 2268   0.0000       6.127863       166.7476 
 2269   0.0000       6.132398       166.8710 
 2270   0.0000       6.136528       166.9834 
 2271   0.0000       6.138563       167.0388 
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 2276   0.0000       6.155260       167.4931 
 2277   0.0000       6.160849       167.6452 
 2278   0.0000       6.165304       167.7664 
 2279   0.0000       6.168910       167.8646 
 2280   0.0000       6.174160       168.0074 
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 2282   0.0000       6.186264       168.3368 
 2283   0.0000       6.191713       168.4851 
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 2286   0.0000       6.202995       168.7921 
 2287   0.0000       6.211067       169.0117 
 2288   0.0000       6.223220       169.3424 
 2289   0.0000       6.227701       169.4644 
 2290   0.0000       6.234067       169.6376 
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 2292   0.0000       6.258357       170.2985 
 2293   0.0000       6.262443       170.4097 
 2294   0.0000       6.270625       170.6324 
 2295   0.0000       6.284710       171.0156 
 2296   0.0000       6.294318       171.2771 
 2297   0.0000       6.297535       171.3646 
 2298   0.0000       6.300812       171.4538 
 2299   0.0000       6.306875       171.6188 
 2300   0.0000       6.313749       171.8058 
 2301   0.0000       6.315845       171.8629 
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 2303   0.0000       6.325937       172.1375 
 2304   0.0000       6.337766       172.4594 
 2305   0.0000       6.343538       172.6164 
 2306   0.0000       6.345825       172.6787 
 2307   0.0000       6.352415       172.8580 
 2308   0.0000       6.354560       172.9164 
 2309   0.0000       6.356753       172.9760 
 2310   0.0000       6.359549       173.0521 
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 2312   0.0000       6.366526       173.2420 
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 2314   0.0000       6.377320       173.5357 
 2315   0.0000       6.381494       173.6493 
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 2319   0.0000       6.410745       174.4452 
 2320   0.0000       6.412861       174.5028 
 2321   0.0000       6.422645       174.7690 
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 2323   0.0000       6.439670       175.2323 
 2324   0.0000       6.443834       175.3456 
 2325   0.0000       6.449496       175.4997 
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 2327   0.0000       6.463242       175.8737 
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 2338   0.0000       6.526989       177.6084 
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 2341   0.0000       6.549672       178.2256 
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 2344   0.0000       6.558568       178.4677 
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 2346   0.0000       6.562349       178.5706 
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 2457   0.0000       6.814495       185.4318 
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 2522   0.0000       6.999917       190.4774 
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 2536   0.0000       7.065058       192.2500 
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 2567   0.0000       7.282669       198.1715 
 2568   0.0000       7.284636       198.2250 
 2569   0.0000       7.289168       198.3483 
 2570   0.0000       7.292094       198.4280 
 2571   0.0000       7.293645       198.4702 
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 2574   0.0000       7.313209       199.0025 
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 2577   0.0000       7.327031       199.3787 
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 2597   0.0000       7.408405       201.5930 
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 2600   0.0000       7.435753       202.3371 
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 2603   0.0000       7.443577       202.5500 
 2604   0.0000       7.447362       202.6530 
 2605   0.0000       7.457082       202.9175 
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 2607   0.0000       7.461659       203.0421 
 2608   0.0000       7.468069       203.2165 
 2609   0.0000       7.472021       203.3240 
 2610   0.0000       7.479568       203.5294 
 2611   0.0000       7.484034       203.6509 
 2612   0.0000       7.486582       203.7203 
 2613   0.0000       7.499783       204.0795 
 2614   0.0000       7.502433       204.1516 
 2615   0.0000       7.503348       204.1765 
 2616   0.0000       7.518412       204.5864 
 2617   0.0000       7.522511       204.6979 
 2618   0.0000       7.524297       204.7465 
 2619   0.0000       7.533811       205.0054 
 2620   0.0000       7.544599       205.2990 
 2621   0.0000       7.546673       205.3554 
 2622   0.0000       7.548516       205.4056 
 2623   0.0000       7.556930       205.6345 
 2624   0.0000       7.559479       205.7039 
 2625   0.0000       7.568446       205.9479 
 2626   0.0000       7.577431       206.1924 
 2627   0.0000       7.588714       206.4994 
 2628   0.0000       7.592970       206.6152 
 2629   0.0000       7.602804       206.8828 
 2630   0.0000       7.628840       207.5913 
 2631   0.0000       7.643091       207.9791 
 2632   0.0000       7.651746       208.2146 
 2633   0.0000       7.652464       208.2341 
 2634   0.0000       7.660007       208.4394 
 2635   0.0000       7.678771       208.9500 
 2636   0.0000       7.686607       209.1632 
 2637   0.0000       7.691608       209.2993 
 2638   0.0000       7.711180       209.8319 
 2639   0.0000       7.801002       212.2760 
 2640   0.0000       8.009593       217.9521 
 2641   0.0000       8.061882       219.3750 
 2642   0.0000       8.104262       220.5282 
 2643   0.0000       8.122086       221.0132 
 2644   0.0000       8.125182       221.0974 
 2645   0.0000       8.134801       221.3592 
 2646   0.0000       8.142490       221.5684 
 2647   0.0000       8.143872       221.6060 
 2648   0.0000       8.149357       221.7553 
 2649   0.0000       8.157804       221.9851 
 2650   0.0000       8.163146       222.1305 
 2651   0.0000       8.182788       222.6650 
 2652   0.0000       8.186651       222.7701 
 2653   0.0000       8.195663       223.0153 
 2654   0.0000       8.229861       223.9459 
 2655   0.0000       8.231371       223.9870 
 2656   0.0000       8.237540       224.1548 
 2657   0.0000       8.245427       224.3695 
 2658   0.0000       8.246686       224.4037 
 2659   0.0000       8.249827       224.4892 
 2660   0.0000       8.254083       224.6050 
 2661   0.0000       8.254876       224.6266 
 2662   0.0000       8.287988       225.5276 
 2663   0.0000       8.294171       225.6959 
 2664   0.0000       8.312011       226.1813 
 2665   0.0000       8.346560       227.1215 
 2666   0.0000       8.352665       227.2876 
 2667   0.0000       8.378989       228.0039 
 2668   0.0000       8.384998       228.1674 
 2669   0.0000       8.410978       228.8743 
 2670   0.0000       8.440258       229.6711 
 2671   0.0000       8.449589       229.9250 
 2672   0.0000       8.456478       230.1125 
 2673   0.0000      13.048866       355.0777 
 2674   0.0000      13.288723       361.6045 
 2675   0.0000      13.300523       361.9256 
 2676   0.0000      13.321701       362.5019 
 2677   0.0000      13.424392       365.2963 
 2678   0.0000      13.546858       368.6287 
 2679   0.0000      13.592723       369.8768 
 2680   0.0000      13.706161       372.9636 
 2681   0.0000      13.752665       374.2291 
 2682   0.0000      13.778308       374.9268 
 2683   0.0000      13.803315       375.6073 
 2684   0.0000      13.866441       377.3250 
 2685   0.0000      13.905038       378.3753 
 2686   0.0000      13.930034       379.0555 
 2687   0.0000      14.007783       381.1712 
 2688   0.0000      14.038089       381.9958 
 2689   0.0000      14.081979       383.1901 
 2690   0.0000      14.115093       384.0912 
 2691   0.0000      14.161110       385.3434 
 2692   0.0000      14.202619       386.4729 
 2693   0.0000      14.325447       389.8152 
 2694   0.0000      14.340795       390.2329 
 2695   0.0000      14.390445       391.5839 
 2696   0.0000      14.527927       395.3250 
 2697   0.0000      14.551993       395.9799 
 2698   0.0000      14.567947       396.4140 
 2699   0.0000      14.748609       401.3300 
 2700   0.0000      14.769444       401.8970 
 2701   0.0000      14.857179       404.2844 
 2702   0.0000      14.924966       406.1290 
 2703   0.0000      15.051352       409.5681 
 2704   0.0000      15.084535       410.4711 
 2705   0.0000      15.324789       417.0087 
 2706   0.0000      16.292939       443.3534 
 2707   0.0000      16.404208       446.3812 
 2708   0.0000      16.987479       462.2528 
 2709   0.0000      17.866883       486.1826 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.574916
   1 H :    0.265793
   2 H :    0.255334
   3 C :   -0.085428
   4 H :    0.117531
   5 H :    0.193685
   6 C :   -0.271643
   7 H :    0.166601
   8 H :    0.278955
   9 C :   -0.122235
  10 H :    0.237343
  11 H :    0.187298
  12 O :   -0.681280
  13 H :    0.274057
  14 O :   -0.547996
  15 H :    0.208738
  16 O :   -0.649765
  17 H :    0.352531
  18 H :    0.355367
  19 O :   -0.573215
  20 H :    0.250470
  21 H :    0.246584
  22 O :   -0.598350
  23 H :    0.264816
  24 H :    0.348682
  25 O :   -0.495383
  26 H :    0.205393
  27 H :    0.247507
  28 O :   -0.591551
  29 H :    0.275277
  30 H :    0.296084
  31 O :   -0.465086
  32 H :    0.189917
  33 H :    0.238339
  34 O :   -0.602923
  35 H :    0.298031
  36 H :    0.318508
  37 O :   -0.484140
  38 H :    0.258826
  39 H :    0.257931
  40 O :   -0.541834
  41 H :    0.284979
  42 H :    0.295448
  43 O :   -0.616593
  44 H :    0.254167
  45 H :    0.318794
  46 O :   -0.592413
  47 H :    0.254019
  48 H :    0.319501
  49 O :   -0.531337
  50 H :    0.242075
  51 H :    0.319532
  52 O :   -0.444188
  53 H :    0.258026
  54 H :    0.217632
  55 O :   -0.585481
  56 H :    0.279622
  57 H :    0.291157
  58 O :   -0.553770
  59 H :    0.282458
  60 H :    0.236188
  61 O :   -0.487281
  62 H :    0.217570
  63 H :    0.318824
  64 O :   -0.525684
  65 H :    0.281792
  66 H :    0.271555
  67 O :   -0.650265
  68 H :    0.367680
  69 H :    0.321261
  70 O :   -0.542673
  71 H :    0.224998
  72 H :    0.302759
  73 O :   -0.518083
  74 H :    0.240458
  75 H :    0.287392
  76 O :   -0.498226
  77 H :    0.244865
  78 H :    0.279423
  79 O :   -0.583795
  80 H :    0.360624
  81 H :    0.221804
  82 O :   -0.597459
  83 H :    0.308667
  84 H :    0.284663
  85 O :   -0.648358
  86 H :    0.364640
  87 H :    0.258290
  88 O :   -0.526853
  89 H :    0.239844
  90 H :    0.264623
  91 O :   -0.642338
  92 H :    0.346152
  93 H :    0.276061
  94 O :   -0.506755
  95 H :    0.270030
  96 H :    0.233518
  97 O :   -0.492277
  98 H :    0.221353
  99 H :    0.318308
 100 O :   -0.516371
 101 H :    0.284538
 102 H :    0.329316
 103 O :   -0.647564
 104 H :    0.270098
 105 H :    0.344149
 106 O :   -0.576297
 107 H :    0.208956
 108 H :    0.362398
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.594822
   1 H :    0.147376
   2 H :    0.169213
   3 C :   -0.437173
   4 H :    0.153973
   5 H :    0.196205
   6 C :   -0.416258
   7 H :    0.158613
   8 H :    0.197782
   9 C :   -0.611498
  10 H :    0.159064
  11 H :    0.159547
  12 O :    0.287961
  13 H :   -0.059011
  14 O :    0.337746
  15 H :   -0.051848
  16 O :    0.263701
  17 H :   -0.002377
  18 H :   -0.151289
  19 O :    0.290848
  20 H :   -0.171252
  21 H :   -0.116888
  22 O :    0.201508
  23 H :   -0.132768
  24 H :   -0.157230
  25 O :    0.295193
  26 H :   -0.202143
  27 H :   -0.073886
  28 O :    0.315250
  29 H :   -0.170004
  30 H :   -0.117090
  31 O :    0.233706
  32 H :   -0.216303
  33 H :   -0.117200
  34 O :    0.261101
  35 H :   -0.086302
  36 H :   -0.140461
  37 O :    0.284179
  38 H :   -0.051366
  39 H :   -0.140051
  40 O :    0.280391
  41 H :   -0.123629
  42 H :   -0.052376
  43 O :    0.196466
  44 H :   -0.153961
  45 H :   -0.200424
  46 O :    0.211908
  47 H :   -0.186370
  48 H :   -0.074594
  49 O :    0.294890
  50 H :   -0.127741
  51 H :   -0.164434
  52 O :    0.295229
  53 H :   -0.138408
  54 H :   -0.080579
  55 O :    0.268451
  56 H :   -0.201009
  57 H :   -0.081823
  58 O :    0.176395
  59 H :   -0.185559
  60 H :   -0.058503
  61 O :    0.274695
  62 H :   -0.147056
  63 H :   -0.053635
  64 O :    0.302976
  65 H :   -0.078362
  66 H :   -0.093448
  67 O :    0.219038
  68 H :   -0.050109
  69 H :   -0.088964
  70 O :    0.215792
  71 H :   -0.164006
  72 H :   -0.078805
  73 O :    0.249203
  74 H :   -0.113584
  75 H :   -0.122918
  76 O :    0.284446
  77 H :   -0.074196
  78 H :   -0.094415
  79 O :    0.186329
  80 H :   -0.125484
  81 H :   -0.186031
  82 O :    0.184206
  83 H :   -0.048415
  84 H :   -0.115858
  85 O :    0.170290
  86 H :   -0.007403
  87 H :   -0.146375
  88 O :    0.214676
  89 H :   -0.143106
  90 H :   -0.163085
  91 O :    0.143112
  92 H :   -0.063044
  93 H :   -0.154897
  94 O :    0.251081
  95 H :   -0.116383
  96 H :   -0.161787
  97 O :    0.274037
  98 H :   -0.127626
  99 H :   -0.062680
 100 O :    0.319047
 101 H :   -0.099670
 102 H :   -0.035635
 103 O :    0.162095
 104 H :   -0.135041
 105 H :   -0.124294
 106 O :    0.161100
 107 H :   -0.197860
 108 H :   -0.028020
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.584056  s :     2.584056
      pz      :     0.809001  p :     2.513806
      px      :     0.839031
      py      :     0.865775
      dz2     :     0.258513  d :     1.021549
      dxz     :     0.215660
      dyz     :     0.207169
      dx2y2   :     0.260978
      dxy     :     0.079229
      f0      :     0.107554  f :     0.475411
      f+1     :     0.072824
      f-1     :     0.062716
      f+2     :     0.097062
      f-2     :     0.077971
      f+3     :     0.027417
      f-3     :     0.029867
  1 H s       :     0.674756  s :     0.674756
      pz      :     0.034439  p :     0.149500
      px      :     0.075965
      py      :     0.039097
      dz2     :     0.003425  d :     0.028367
      dxz     :     0.008049
      dyz     :     0.000647
      dx2y2   :     0.008191
      dxy     :     0.008056
  2 H s       :     0.663548  s :     0.663548
      pz      :     0.033164  p :     0.141384
      px      :     0.034462
      py      :     0.073758
      dz2     :     0.002939  d :     0.025854
      dxz     :     0.000541
      dyz     :     0.007451
      dx2y2   :     0.008148
      dxy     :     0.006775
  3 C s       :     2.568305  s :     2.568305
      pz      :     0.884977  p :     2.602564
      px      :     0.857739
      py      :     0.859847
      dz2     :     0.242927  d :     0.892603
      dxz     :     0.186090
      dyz     :     0.188116
      dx2y2   :     0.201062
      dxy     :     0.074409
      f0      :     0.084221  f :     0.373701
      f+1     :     0.064283
      f-1     :     0.060295
      f+2     :     0.074111
      f-2     :     0.046855
      f+3     :     0.025778
      f-3     :     0.018158
  4 H s       :     0.655210  s :     0.655210
      pz      :     0.041297  p :     0.160782
      px      :     0.078017
      py      :     0.041468
      dz2     :     0.003342  d :     0.030035
      dxz     :     0.009422
      dyz     :     0.000559
      dx2y2   :     0.007968
      dxy     :     0.008743
  5 H s       :     0.635683  s :     0.635683
      pz      :     0.036255  p :     0.141581
      px      :     0.036397
      py      :     0.068928
      dz2     :     0.002973  d :     0.026532
      dxz     :     0.000747
      dyz     :     0.007975
      dx2y2   :     0.007972
      dxy     :     0.006866
  6 C s       :     2.565646  s :     2.565646
      pz      :     0.866631  p :     2.606423
      px      :     0.876875
      py      :     0.862917
      dz2     :     0.163639  d :     0.877284
      dxz     :     0.214987
      dyz     :     0.163669
      dx2y2   :     0.164333
      dxy     :     0.170657
      f0      :     0.071017  f :     0.366904
      f+1     :     0.062357
      f-1     :     0.031255
      f+2     :     0.067256
      f-2     :     0.045277
      f+3     :     0.045618
      f-3     :     0.044124
  7 H s       :     0.659097  s :     0.659097
      pz      :     0.052094  p :     0.152210
      px      :     0.056687
      py      :     0.043429
      dz2     :     0.006096  d :     0.030080
      dxz     :     0.008134
      dyz     :     0.004690
      dx2y2   :     0.004864
      dxy     :     0.006297
  8 H s       :     0.615317  s :     0.615317
      pz      :     0.046581  p :     0.157573
      px      :     0.049787
      py      :     0.061205
      dz2     :     0.003847  d :     0.029328
      dxz     :     0.005133
      dyz     :     0.006673
      dx2y2   :     0.006551
      dxy     :     0.007123
  9 C s       :     2.585602  s :     2.585602
      pz      :     0.759209  p :     2.521692
      px      :     0.898678
      py      :     0.863806
      dz2     :     0.216529  d :     1.033259
      dxz     :     0.255701
      dyz     :     0.198632
      dx2y2   :     0.208379
      dxy     :     0.154017
      f0      :     0.091334  f :     0.470944
      f+1     :     0.074760
      f-1     :     0.076466
      f+2     :     0.085299
      f-2     :     0.062621
      f+3     :     0.045245
      f-3     :     0.035219
 10 H s       :     0.669521  s :     0.669521
      pz      :     0.048356  p :     0.144014
      px      :     0.059810
      py      :     0.035848
      dz2     :     0.005224  d :     0.027401
      dxz     :     0.008463
      dyz     :     0.003258
      dx2y2   :     0.004857
      dxy     :     0.005599
 11 H s       :     0.669145  s :     0.669145
      pz      :     0.031508  p :     0.144909
      px      :     0.042561
      py      :     0.070840
      dz2     :     0.002674  d :     0.026399
      dxz     :     0.001914
      dyz     :     0.006012
      dx2y2   :     0.007733
      dxy     :     0.008066
 12 O s       :     3.123476  s :     3.123476
      pz      :     1.330590  p :     4.180428
      px      :     1.411927
      py      :     1.437911
      dz2     :     0.075222  d :     0.334807
      dxz     :     0.082474
      dyz     :     0.086094
      dx2y2   :     0.038141
      dxy     :     0.052876
      f0      :     0.016509  f :     0.073328
      f+1     :     0.011678
      f-1     :     0.011332
      f+2     :     0.011960
      f-2     :     0.013095
      f+3     :     0.004712
      f-3     :     0.004042
 13 H s       :     0.556222  s :     0.556222
      pz      :     0.091739  p :     0.410471
      px      :     0.160284
      py      :     0.158449
      dz2     :     0.014314  d :     0.092318
      dxz     :     0.016307
      dyz     :     0.013273
      dx2y2   :     0.025734
      dxy     :     0.022689
 14 O s       :     3.116271  s :     3.116271
      pz      :     1.246851  p :     4.172113
      px      :     1.486954
      py      :     1.438308
      dz2     :     0.095016  d :     0.305491
      dxz     :     0.049532
      dyz     :     0.070774
      dx2y2   :     0.056133
      dxy     :     0.034035
      f0      :     0.012743  f :     0.068380
      f+1     :     0.011004
      f-1     :     0.009764
      f+2     :     0.013846
      f-2     :     0.010081
      f+3     :     0.006538
      f-3     :     0.004404
 15 H s       :     0.586451  s :     0.586451
      pz      :     0.145567  p :     0.366770
      px      :     0.100180
      py      :     0.121023
      dz2     :     0.027646  d :     0.098627
      dxz     :     0.025137
      dyz     :     0.028179
      dx2y2   :     0.009471
      dxy     :     0.008194
 16 O s       :     3.183787  s :     3.183787
      pz      :     1.460575  p :     4.386047
      px      :     1.577168
      py      :     1.348304
      dz2     :     0.034874  d :     0.142187
      dxz     :     0.021897
      dyz     :     0.038358
      dx2y2   :     0.027792
      dxy     :     0.019267
      f0      :     0.004161  f :     0.024278
      f+1     :     0.004198
      f-1     :     0.005300
      f+2     :     0.002630
      f-2     :     0.003659
      f+3     :     0.001879
      f-3     :     0.002451
 17 H s       :     0.595345  s :     0.595345
      pz      :     0.133210  p :     0.326522
      px      :     0.100528
      py      :     0.092784
      dz2     :     0.019160  d :     0.080510
      dxz     :     0.017444
      dyz     :     0.019123
      dx2y2   :     0.012892
      dxy     :     0.011891
 18 H s       :     0.590867  s :     0.590867
      pz      :     0.117995  p :     0.460828
      px      :     0.117152
      py      :     0.225681
      dz2     :     0.010936  d :     0.099594
      dxz     :     0.005963
      dyz     :     0.029252
      dx2y2   :     0.024760
      dxy     :     0.028683
 19 O s       :     3.162087  s :     3.162087
      pz      :     1.499323  p :     4.390867
      px      :     1.564126
      py      :     1.327417
      dz2     :     0.046074  d :     0.133014
      dxz     :     0.009908
      dyz     :     0.026543
      dx2y2   :     0.028715
      dxy     :     0.021774
      f0      :     0.005706  f :     0.023184
      f+1     :     0.002027
      f-1     :     0.002827
      f+2     :     0.001983
      f-2     :     0.004940
      f+3     :     0.004814
      f-3     :     0.000887
 20 H s       :     0.601170  s :     0.601170
      pz      :     0.117159  p :     0.468247
      px      :     0.129906
      py      :     0.221182
      dz2     :     0.009855  d :     0.101836
      dxz     :     0.005054
      dyz     :     0.030684
      dx2y2   :     0.025449
      dxy     :     0.030793
 21 H s       :     0.596730  s :     0.596730
      pz      :     0.172036  p :     0.423930
      px      :     0.129007
      py      :     0.122887
      dz2     :     0.025483  d :     0.096227
      dxz     :     0.018135
      dyz     :     0.019841
      dx2y2   :     0.016256
      dxy     :     0.016512
 22 O s       :     3.185156  s :     3.185156
      pz      :     1.444817  p :     4.472160
      px      :     1.375095
      py      :     1.652247
      dz2     :     0.048077  d :     0.122045
      dxz     :     0.023042
      dyz     :     0.006552
      dx2y2   :     0.025222
      dxy     :     0.019152
      f0      :     0.004682  f :     0.019131
      f+1     :     0.006114
      f-1     :     0.001117
      f+2     :     0.000312
      f-2     :     0.000510
      f+3     :     0.004404
      f-3     :     0.001993
 23 H s       :     0.617758  s :     0.617758
      pz      :     0.087443  p :     0.415641
      px      :     0.211566
      py      :     0.116632
      dz2     :     0.008893  d :     0.099369
      dxz     :     0.028917
      dyz     :     0.000174
      dx2y2   :     0.025080
      dxy     :     0.036305
 24 H s       :     0.587646  s :     0.587646
      pz      :     0.258802  p :     0.474033
      px      :     0.105880
      py      :     0.109352
      dz2     :     0.034459  d :     0.095551
      dxz     :     0.023836
      dyz     :     0.030375
      dx2y2   :     0.003488
      dxy     :     0.003394
 25 O s       :     3.163625  s :     3.163625
      pz      :     1.508852  p :     4.388256
      px      :     1.466588
      py      :     1.412816
      dz2     :     0.010666  d :     0.128728
      dxz     :     0.047222
      dyz     :     0.020664
      dx2y2   :     0.021934
      dxy     :     0.028242
      f0      :     0.002837  f :     0.024198
      f+1     :     0.002139
      f-1     :     0.001215
      f+2     :     0.003048
      f-2     :     0.006523
      f+3     :     0.004937
      f-3     :     0.003499
 26 H s       :     0.611741  s :     0.611741
      pz      :     0.167631  p :     0.478598
      px      :     0.183591
      py      :     0.127376
      dz2     :     0.025079  d :     0.111804
      dxz     :     0.024116
      dyz     :     0.013994
      dx2y2   :     0.026278
      dxy     :     0.022336
 27 H s       :     0.611114  s :     0.611114
      pz      :     0.109634  p :     0.369088
      px      :     0.127414
      py      :     0.132040
      dz2     :     0.015600  d :     0.093684
      dxz     :     0.013286
      dyz     :     0.018453
      dx2y2   :     0.022487
      dxy     :     0.023858
 28 O s       :     3.146380  s :     3.146380
      pz      :     1.527749  p :     4.381603
      px      :     1.351628
      py      :     1.502226
      dz2     :     0.024408  d :     0.133262
      dxz     :     0.030688
      dyz     :     0.017198
      dx2y2   :     0.033423
      dxy     :     0.027544
      f0      :     0.001876  f :     0.023506
      f+1     :     0.005691
      f-1     :     0.001177
      f+2     :     0.004481
      f-2     :     0.002904
      f+3     :     0.006086
      f-3     :     0.001290
 29 H s       :     0.617813  s :     0.617813
      pz      :     0.114656  p :     0.445554
      px      :     0.226754
      py      :     0.104144
      dz2     :     0.009326  d :     0.106638
      dxz     :     0.037042
      dyz     :     0.000651
      dx2y2   :     0.024926
      dxy     :     0.034693
 30 H s       :     0.601663  s :     0.601663
      pz      :     0.134772  p :     0.419940
      px      :     0.102159
      py      :     0.183009
      dz2     :     0.020419  d :     0.095488
      dxz     :     0.010961
      dyz     :     0.023699
      dx2y2   :     0.023425
      dxy     :     0.016983
 31 O s       :     3.188907  s :     3.188907
      pz      :     1.537032  p :     4.482686
      px      :     1.287408
      py      :     1.658246
      dz2     :     0.002295  d :     0.077360
      dxz     :     0.044257
      dyz     :     0.002527
      dx2y2   :     0.024075
      dxy     :     0.004206
      f0      :     0.002490  f :     0.017341
      f+1     :     0.004639
      f-1     :     0.000099
      f+2     :     0.006260
      f-2     :     0.001279
      f+3     :     0.000988
      f-3     :     0.001587
 32 H s       :     0.648889  s :     0.648889
      pz      :     0.163681  p :     0.454031
      px      :     0.154077
      py      :     0.136273
      dz2     :     0.024359  d :     0.113383
      dxz     :     0.028935
      dyz     :     0.015213
      dx2y2   :     0.017345
      dxy     :     0.027531
 33 H s       :     0.606780  s :     0.606780
      pz      :     0.142805  p :     0.417731
      px      :     0.163595
      py      :     0.111331
      dz2     :     0.017540  d :     0.092688
      dxz     :     0.025616
      dyz     :     0.011855
      dx2y2   :     0.015504
      dxy     :     0.022173
 34 O s       :     3.178296  s :     3.178296
      pz      :     1.571940  p :     4.437739
      px      :     1.516750
      py      :     1.349048
      dz2     :     0.015726  d :     0.104729
      dxz     :     0.009516
      dyz     :     0.029376
      dx2y2   :     0.023755
      dxy     :     0.026356
      f0      :     0.001747  f :     0.018136
      f+1     :     0.001034
      f-1     :     0.001751
      f+2     :     0.004221
      f-2     :     0.003571
      f+3     :     0.002094
      f-3     :     0.003718
 35 H s       :     0.610730  s :     0.610730
      pz      :     0.113682  p :     0.374978
      px      :     0.146635
      py      :     0.114661
      dz2     :     0.011001  d :     0.100594
      dxz     :     0.016423
      dyz     :     0.018740
      dx2y2   :     0.031680
      dxy     :     0.022749
 36 H s       :     0.611117  s :     0.611117
      pz      :     0.159435  p :     0.431747
      px      :     0.100621
      py      :     0.171690
      dz2     :     0.022465  d :     0.097597
      dxz     :     0.010253
      dyz     :     0.026460
      dx2y2   :     0.015852
      dxy     :     0.022568
 37 O s       :     3.191165  s :     3.191165
      pz      :     1.414327  p :     4.413711
      px      :     1.487968
      py      :     1.511416
      dz2     :     0.008114  d :     0.090993
      dxz     :     0.029993
      dyz     :     0.016394
      dx2y2   :     0.007186
      dxy     :     0.029305
      f0      :     0.002464  f :     0.019953
      f+1     :     0.003528
      f-1     :     0.000777
      f+2     :     0.002124
      f-2     :     0.006621
      f+3     :     0.001584
      f-3     :     0.002855
 38 H s       :     0.609483  s :     0.609483
      pz      :     0.127106  p :     0.350318
      px      :     0.123825
      py      :     0.099387
      dz2     :     0.024526  d :     0.091566
      dxz     :     0.023987
      dyz     :     0.017380
      dx2y2   :     0.012262
      dxy     :     0.013410
 39 H s       :     0.634097  s :     0.634097
      pz      :     0.114101  p :     0.398285
      px      :     0.152562
      py      :     0.131622
      dz2     :     0.022389  d :     0.107669
      dxz     :     0.021682
      dyz     :     0.015189
      dx2y2   :     0.025547
      dxy     :     0.022862
 40 O s       :     3.191244  s :     3.191244
      pz      :     1.532394  p :     4.419967
      px      :     1.357323
      py      :     1.530251
      dz2     :     0.014682  d :     0.089534
      dxz     :     0.021562
      dyz     :     0.022260
      dx2y2   :     0.016550
      dxy     :     0.014481
      f0      :     0.002989  f :     0.018864
      f+1     :     0.000607
      f-1     :     0.001780
      f+2     :     0.005522
      f-2     :     0.004000
      f+3     :     0.003889
      f-3     :     0.000077
 41 H s       :     0.625318  s :     0.625318
      pz      :     0.134119  p :     0.392785
      px      :     0.103286
      py      :     0.155380
      dz2     :     0.019550  d :     0.105526
      dxz     :     0.015535
      dyz     :     0.023301
      dx2y2   :     0.028677
      dxy     :     0.018463
 42 H s       :     0.610390  s :     0.610390
      pz      :     0.117795  p :     0.349497
      px      :     0.140795
      py      :     0.090907
      dz2     :     0.015148  d :     0.092489
      dxz     :     0.028472
      dyz     :     0.006009
      dx2y2   :     0.019599
      dxy     :     0.023260
 43 O s       :     3.188454  s :     3.188454
      pz      :     1.418744  p :     4.519392
      px      :     1.600967
      py      :     1.499681
      dz2     :     0.039067  d :     0.079511
      dxz     :     0.010503
      dyz     :     0.012675
      dx2y2   :     0.003602
      dxy     :     0.013665
      f0      :     0.006154  f :     0.016177
      f+1     :     0.001994
      f-1     :     0.002733
      f+2     :     0.000761
      f-2     :     0.000481
      f+3     :     0.003475
      f-3     :     0.000579
 44 H s       :     0.647705  s :     0.647705
      pz      :     0.092569  p :     0.400465
      px      :     0.139045
      py      :     0.168851
      dz2     :     0.012685  d :     0.105791
      dxz     :     0.008908
      dyz     :     0.021464
      dx2y2   :     0.034339
      dxy     :     0.028394
 45 H s       :     0.591435  s :     0.591435
      pz      :     0.293875  p :     0.509496
      px      :     0.118454
      py      :     0.097167
      dz2     :     0.035257  d :     0.099493
      dxz     :     0.032091
      dyz     :     0.028614
      dx2y2   :     0.001676
      dxy     :     0.001855
 46 O s       :     3.203429  s :     3.203429
      pz      :     1.425482  p :     4.498711
      px      :     1.486669
      py      :     1.586560
      dz2     :     0.035117  d :     0.069520
      dxz     :     0.004693
      dyz     :     0.009851
      dx2y2   :     0.003866
      dxy     :     0.015994
      f0      :     0.006348  f :     0.016432
      f+1     :     0.002876
      f-1     :     0.002118
      f+2     :     0.000658
      f-2     :     0.000316
      f+3     :     0.000703
      f-3     :     0.003412
 47 H s       :     0.626603  s :     0.626603
      pz      :     0.224566  p :     0.453459
      px      :     0.102955
      py      :     0.125938
      dz2     :     0.036194  d :     0.106308
      dxz     :     0.031584
      dyz     :     0.035070
      dx2y2   :     0.001722
      dxy     :     0.001738
 48 H s       :     0.620773  s :     0.620773
      pz      :     0.080092  p :     0.360812
      px      :     0.155457
      py      :     0.125263
      dz2     :     0.010555  d :     0.093009
      dxz     :     0.017869
      dyz     :     0.007954
      dx2y2   :     0.030727
      dxy     :     0.025904
 49 O s       :     3.171744  s :     3.171744
      pz      :     1.526560  p :     4.423739
      px      :     1.303702
      py      :     1.593477
      dz2     :     0.005271  d :     0.089757
      dxz     :     0.041759
      dyz     :     0.016410
      dx2y2   :     0.017789
      dxy     :     0.008529
      f0      :     0.002699  f :     0.019870
      f+1     :     0.004196
      f-1     :     0.000590
      f+2     :     0.006591
      f-2     :     0.003134
      f+3     :     0.001113
      f-3     :     0.001547
 50 H s       :     0.626694  s :     0.626694
      pz      :     0.148447  p :     0.394122
      px      :     0.130152
      py      :     0.115523
      dz2     :     0.023145  d :     0.106925
      dxz     :     0.028920
      dyz     :     0.013174
      dx2y2   :     0.016950
      dxy     :     0.024736
 51 H s       :     0.606831  s :     0.606831
      pz      :     0.179997  p :     0.455511
      px      :     0.147544
      py      :     0.127969
      dz2     :     0.021744  d :     0.102093
      dxz     :     0.024769
      dyz     :     0.015613
      dx2y2   :     0.019888
      dxy     :     0.020080
 52 O s       :     3.178643  s :     3.178643
      pz      :     1.560874  p :     4.401013
      px      :     1.522893
      py      :     1.317246
      dz2     :     0.015037  d :     0.103573
      dxz     :     0.019105
      dyz     :     0.018230
      dx2y2   :     0.012086
      dxy     :     0.039115
      f0      :     0.001197  f :     0.021542
      f+1     :     0.002538
      f-1     :     0.003245
      f+2     :     0.000536
      f-2     :     0.005437
      f+3     :     0.006046
      f-3     :     0.002542
 53 H s       :     0.609407  s :     0.609407
      pz      :     0.108675  p :     0.429562
      px      :     0.145358
      py      :     0.175529
      dz2     :     0.008121  d :     0.099440
      dxz     :     0.008820
      dyz     :     0.025914
      dx2y2   :     0.027304
      dxy     :     0.029280
 54 H s       :     0.616203  s :     0.616203
      pz      :     0.126291  p :     0.366009
      px      :     0.136700
      py      :     0.103017
      dz2     :     0.019983  d :     0.098367
      dxz     :     0.017839
      dyz     :     0.017048
      dx2y2   :     0.022290
      dxy     :     0.021207
 55 O s       :     3.180991  s :     3.180991
      pz      :     1.623089  p :     4.440526
      px      :     1.507835
      py      :     1.309603
      dz2     :     0.018266  d :     0.092070
      dxz     :     0.008492
      dyz     :     0.013701
      dx2y2   :     0.016339
      dxy     :     0.035271
      f0      :     0.001507  f :     0.017962
      f+1     :     0.001791
      f-1     :     0.002290
      f+2     :     0.000774
      f-2     :     0.001239
      f+3     :     0.004878
      f-3     :     0.005484
 56 H s       :     0.598336  s :     0.598336
      pz      :     0.142892  p :     0.495091
      px      :     0.136802
      py      :     0.215397
      dz2     :     0.012534  d :     0.107581
      dxz     :     0.008159
      dyz     :     0.031839
      dx2y2   :     0.024023
      dxy     :     0.031026
 57 H s       :     0.615766  s :     0.615766
      pz      :     0.109568  p :     0.368048
      px      :     0.156533
      py      :     0.101947
      dz2     :     0.008486  d :     0.098008
      dxz     :     0.020679
      dyz     :     0.014105
      dx2y2   :     0.030953
      dxy     :     0.023785
 58 O s       :     3.220681  s :     3.220681
      pz      :     1.578933  p :     4.506487
      px      :     1.512276
      py      :     1.415278
      dz2     :     0.016297  d :     0.078407
      dxz     :     0.003809
      dyz     :     0.022018
      dx2y2   :     0.006427
      dxy     :     0.029855
      f0      :     0.000389  f :     0.018030
      f+1     :     0.002735
      f-1     :     0.003384
      f+2     :     0.002087
      f-2     :     0.003071
      f+3     :     0.001494
      f-3     :     0.004869
 59 H s       :     0.615540  s :     0.615540
      pz      :     0.201067  p :     0.464045
      px      :     0.115616
      py      :     0.147362
      dz2     :     0.032009  d :     0.105973
      dxz     :     0.016742
      dyz     :     0.023236
      dx2y2   :     0.014249
      dxy     :     0.019736
 60 H s       :     0.625949  s :     0.625949
      pz      :     0.094217  p :     0.344078
      px      :     0.147536
      py      :     0.102324
      dz2     :     0.007876  d :     0.088477
      dxz     :     0.017639
      dyz     :     0.011299
      dx2y2   :     0.028943
      dxy     :     0.022721
 61 O s       :     3.190465  s :     3.190465
      pz      :     1.551286  p :     4.417738
      px      :     1.421811
      py      :     1.444641
      dz2     :     0.016871  d :     0.098648
      dxz     :     0.010789
      dyz     :     0.028766
      dx2y2   :     0.018331
      dxy     :     0.023891
      f0      :     0.001463  f :     0.018454
      f+1     :     0.001701
      f-1     :     0.002825
      f+2     :     0.004616
      f-2     :     0.002326
      f+3     :     0.002054
      f-3     :     0.003468
 62 H s       :     0.622019  s :     0.622019
      pz      :     0.170258  p :     0.425924
      px      :     0.093341
      py      :     0.162325
      dz2     :     0.025574  d :     0.099113
      dxz     :     0.011887
      dyz     :     0.025801
      dx2y2   :     0.018806
      dxy     :     0.017044
 63 H s       :     0.605462  s :     0.605462
      pz      :     0.100549  p :     0.352857
      px      :     0.161083
      py      :     0.091225
      dz2     :     0.009256  d :     0.095316
      dxz     :     0.026708
      dyz     :     0.006020
      dx2y2   :     0.029074
      dxy     :     0.024257
 64 O s       :     3.185945  s :     3.185945
      pz      :     1.338293  p :     4.377900
      px      :     1.443437
      py      :     1.596170
      dz2     :     0.034765  d :     0.112635
      dxz     :     0.018470
      dyz     :     0.022906
      dx2y2   :     0.012831
      dxy     :     0.023664
      f0      :     0.007126  f :     0.020545
      f+1     :     0.001736
      f-1     :     0.002787
      f+2     :     0.002069
      f-2     :     0.002306
      f+3     :     0.002524
      f-3     :     0.001998
 65 H s       :     0.603617  s :     0.603617
      pz      :     0.091608  p :     0.383204
      px      :     0.175244
      py      :     0.116352
      dz2     :     0.015026  d :     0.091541
      dxz     :     0.019593
      dyz     :     0.006842
      dx2y2   :     0.024932
      dxy     :     0.025148
 66 H s       :     0.621180  s :     0.621180
      pz      :     0.168035  p :     0.371957
      px      :     0.091484
      py      :     0.112437
      dz2     :     0.032965  d :     0.100311
      dxz     :     0.030508
      dyz     :     0.035485
      dx2y2   :     0.000848
      dxy     :     0.000505
 67 O s       :     3.206915  s :     3.206915
      pz      :     1.508307  p :     4.483953
      px      :     1.569788
      py      :     1.405858
      dz2     :     0.013064  d :     0.072153
      dxz     :     0.015924
      dyz     :     0.019445
      dx2y2   :     0.012076
      dxy     :     0.011644
      f0      :     0.001587  f :     0.017941
      f+1     :     0.003283
      f-1     :     0.003867
      f+2     :     0.002642
      f-2     :     0.002792
      f+3     :     0.001693
      f-3     :     0.002077
 68 H s       :     0.602548  s :     0.602548
      pz      :     0.153898  p :     0.354650
      px      :     0.118848
      py      :     0.081904
      dz2     :     0.029305  d :     0.092911
      dxz     :     0.024061
      dyz     :     0.017509
      dx2y2   :     0.012676
      dxy     :     0.009360
 69 H s       :     0.616273  s :     0.616273
      pz      :     0.104003  p :     0.373793
      px      :     0.107875
      py      :     0.161915
      dz2     :     0.008978  d :     0.098898
      dxz     :     0.005429
      dyz     :     0.028756
      dx2y2   :     0.027893
      dxy     :     0.027842
 70 O s       :     3.207733  s :     3.207733
      pz      :     1.626434  p :     4.477463
      px      :     1.423659
      py      :     1.427370
      dz2     :     0.011234  d :     0.081219
      dxz     :     0.010574
      dyz     :     0.015752
      dx2y2   :     0.028142
      dxy     :     0.015519
      f0      :     0.001835  f :     0.017792
      f+1     :     0.001355
      f-1     :     0.000427
      f+2     :     0.005190
      f-2     :     0.001479
      f+3     :     0.003023
      f-3     :     0.004482
 71 H s       :     0.630633  s :     0.630633
      pz      :     0.145262  p :     0.428647
      px      :     0.099056
      py      :     0.184330
      dz2     :     0.018132  d :     0.104725
      dxz     :     0.005893
      dyz     :     0.031145
      dx2y2   :     0.024059
      dxy     :     0.025495
 72 H s       :     0.597559  s :     0.597559
      pz      :     0.107445  p :     0.391031
      px      :     0.188699
      py      :     0.094887
      dz2     :     0.009621  d :     0.090214
      dxz     :     0.027172
      dyz     :     0.003936
      dx2y2   :     0.027202
      dxy     :     0.022282
 73 O s       :     3.192557  s :     3.192557
      pz      :     1.527123  p :     4.462398
      px      :     1.623926
      py      :     1.311349
      dz2     :     0.011510  d :     0.078946
      dxz     :     0.014591
      dyz     :     0.024655
      dx2y2   :     0.017546
      dxy     :     0.010644
      f0      :     0.001269  f :     0.016896
      f+1     :     0.001693
      f-1     :     0.003512
      f+2     :     0.002527
      f-2     :     0.003672
      f+3     :     0.001030
      f-3     :     0.003193
 74 H s       :     0.630766  s :     0.630766
      pz      :     0.107452  p :     0.381395
      px      :     0.114112
      py      :     0.159831
      dz2     :     0.009490  d :     0.101423
      dxz     :     0.001630
      dyz     :     0.033203
      dx2y2   :     0.022971
      dxy     :     0.034130
 75 H s       :     0.614121  s :     0.614121
      pz      :     0.181509  p :     0.412915
      px      :     0.132579
      py      :     0.098827
      dz2     :     0.027837  d :     0.095883
      dxz     :     0.021628
      dyz     :     0.018986
      dx2y2   :     0.014560
      dxy     :     0.012871
 76 O s       :     3.190657  s :     3.190657
      pz      :     1.326484  p :     4.409483
      px      :     1.513623
      py      :     1.569376
      dz2     :     0.012214  d :     0.097640
      dxz     :     0.035941
      dyz     :     0.019030
      dx2y2   :     0.014340
      dxy     :     0.016116
      f0      :     0.001523  f :     0.017774
      f+1     :     0.004285
      f-1     :     0.002437
      f+2     :     0.003893
      f-2     :     0.003140
      f+3     :     0.001946
      f-3     :     0.000550
 77 H s       :     0.623013  s :     0.623013
      pz      :     0.128879  p :     0.356705
      px      :     0.108133
      py      :     0.119693
      dz2     :     0.026051  d :     0.094477
      dxz     :     0.024932
      dyz     :     0.023748
      dx2y2   :     0.009817
      dxy     :     0.009928
 78 H s       :     0.620409  s :     0.620409
      pz      :     0.113408  p :     0.374084
      px      :     0.154665
      py      :     0.106010
      dz2     :     0.023936  d :     0.099922
      dxz     :     0.025363
      dyz     :     0.015984
      dx2y2   :     0.016116
      dxy     :     0.018524
 79 O s       :     3.203887  s :     3.203887
      pz      :     1.401461  p :     4.484581
      px      :     1.571157
      py      :     1.511963
      dz2     :     0.044411  d :     0.105448
      dxz     :     0.016909
      dyz     :     0.007825
      dx2y2   :     0.006937
      dxy     :     0.029365
      f0      :     0.005151  f :     0.019756
      f+1     :     0.003318
      f-1     :     0.003967
      f+2     :     0.001153
      f-2     :     0.001300
      f+3     :     0.003590
      f-3     :     0.001277
 80 H s       :     0.582592  s :     0.582592
      pz      :     0.256981  p :     0.450437
      px      :     0.098624
      py      :     0.094833
      dz2     :     0.032271  d :     0.092455
      dxz     :     0.027731
      dyz     :     0.026559
      dx2y2   :     0.002460
      dxy     :     0.003433
 81 H s       :     0.620274  s :     0.620274
      pz      :     0.097476  p :     0.457382
      px      :     0.151906
      py      :     0.208000
      dz2     :     0.011938  d :     0.108375
      dxz     :     0.009273
      dyz     :     0.023952
      dx2y2   :     0.034781
      dxy     :     0.028430
 82 O s       :     3.226743  s :     3.226743
      pz      :     1.385564  p :     4.486970
      px      :     1.582495
      py      :     1.518911
      dz2     :     0.013348  d :     0.084334
      dxz     :     0.016930
      dyz     :     0.025855
      dx2y2   :     0.012486
      dxy     :     0.015715
      f0      :     0.002237  f :     0.017747
      f+1     :     0.002010
      f-1     :     0.003005
      f+2     :     0.003252
      f-2     :     0.003678
      f+3     :     0.001800
      f-3     :     0.001764
 83 H s       :     0.605975  s :     0.605975
      pz      :     0.144058  p :     0.358888
      px      :     0.113399
      py      :     0.101431
      dz2     :     0.023970  d :     0.083552
      dxz     :     0.020021
      dyz     :     0.021864
      dx2y2   :     0.008154
      dxy     :     0.009542
 84 H s       :     0.630066  s :     0.630066
      pz      :     0.106803  p :     0.384657
      px      :     0.114318
      py      :     0.163536
      dz2     :     0.021006  d :     0.101135
      dxz     :     0.011672
      dyz     :     0.023673
      dx2y2   :     0.021955
      dxy     :     0.022829
 85 O s       :     3.213241  s :     3.213241
      pz      :     1.558442  p :     4.520298
      px      :     1.659053
      py      :     1.302803
      dz2     :     0.015177  d :     0.080188
      dxz     :     0.008748
      dyz     :     0.021338
      dx2y2   :     0.024807
      dxy     :     0.010117
      f0      :     0.001033  f :     0.015983
      f+1     :     0.001803
      f-1     :     0.004087
      f+2     :     0.001867
      f-2     :     0.002876
      f+3     :     0.001263
      f-3     :     0.003055
 86 H s       :     0.601041  s :     0.601041
      pz      :     0.083167  p :     0.323940
      px      :     0.091009
      py      :     0.149763
      dz2     :     0.007403  d :     0.082423
      dxz     :     0.000521
      dyz     :     0.025625
      dx2y2   :     0.021939
      dxy     :     0.026935
 87 H s       :     0.613620  s :     0.613620
      pz      :     0.175907  p :     0.429477
      px      :     0.137811
      py      :     0.115759
      dz2     :     0.031391  d :     0.103277
      dxz     :     0.022727
      dyz     :     0.020893
      dx2y2   :     0.014817
      dxy     :     0.013449
 88 O s       :     3.184131  s :     3.184131
      pz      :     1.353391  p :     4.499161
      px      :     1.480158
      py      :     1.665612
      dz2     :     0.033468  d :     0.085601
      dxz     :     0.025275
      dyz     :     0.006656
      dx2y2   :     0.017431
      dxy     :     0.002770
      f0      :     0.006189  f :     0.016431
      f+1     :     0.001752
      f-1     :     0.001978
      f+2     :     0.002995
      f-2     :     0.000517
      f+3     :     0.002557
      f-3     :     0.000443
 89 H s       :     0.622147  s :     0.622147
      pz      :     0.195251  p :     0.419514
      px      :     0.101951
      py      :     0.122312
      dz2     :     0.032715  d :     0.101445
      dxz     :     0.030953
      dyz     :     0.034671
      dx2y2   :     0.001688
      dxy     :     0.001418
 90 H s       :     0.617705  s :     0.617705
      pz      :     0.096710  p :     0.445747
      px      :     0.229869
      py      :     0.119167
      dz2     :     0.016818  d :     0.099633
      dxz     :     0.023559
      dyz     :     0.006153
      dx2y2   :     0.023107
      dxy     :     0.029995
 91 O s       :     3.229948  s :     3.229948
      pz      :     1.410512  p :     4.544474
      px      :     1.434511
      py      :     1.699451
      dz2     :     0.030391  d :     0.066399
      dxz     :     0.010355
      dyz     :     0.002044
      dx2y2   :     0.019545
      dxy     :     0.004063
      f0      :     0.005995  f :     0.016066
      f+1     :     0.003270
      f-1     :     0.001348
      f+2     :     0.000689
      f-2     :     0.000342
      f+3     :     0.003467
      f-3     :     0.000956
 92 H s       :     0.613556  s :     0.613556
      pz      :     0.168392  p :     0.357840
      px      :     0.078807
      py      :     0.110641
      dz2     :     0.033491  d :     0.091648
      dxz     :     0.024142
      dyz     :     0.031494
      dx2y2   :     0.001428
      dxy     :     0.001093
 93 H s       :     0.612541  s :     0.612541
      pz      :     0.087530  p :     0.446852
      px      :     0.239689
      py      :     0.119633
      dz2     :     0.011139  d :     0.095504
      dxz     :     0.024452
      dyz     :     0.001666
      dx2y2   :     0.025081
      dxy     :     0.033166
 94 O s       :     3.173343  s :     3.173343
      pz      :     1.337292  p :     4.447799
      px      :     1.567646
      py      :     1.542861
      dz2     :     0.019910  d :     0.107733
      dxz     :     0.029976
      dyz     :     0.037057
      dx2y2   :     0.013034
      dxy     :     0.007754
      f0      :     0.001959  f :     0.020045
      f+1     :     0.002464
      f-1     :     0.004562
      f+2     :     0.004546
      f-2     :     0.004585
      f+3     :     0.000203
      f-3     :     0.001725
 95 H s       :     0.616850  s :     0.616850
      pz      :     0.124563  p :     0.396681
      px      :     0.146652
      py      :     0.125466
      dz2     :     0.026311  d :     0.102851
      dxz     :     0.021920
      dyz     :     0.022768
      dx2y2   :     0.017172
      dxy     :     0.014681
 96 H s       :     0.613758  s :     0.613758
      pz      :     0.160549  p :     0.441638
      px      :     0.114153
      py      :     0.166935
      dz2     :     0.027355  d :     0.106391
      dxz     :     0.020585
      dyz     :     0.025785
      dx2y2   :     0.015696
      dxy     :     0.016970
 97 O s       :     3.187309  s :     3.187309
      pz      :     1.321700  p :     4.428315
      px      :     1.570656
      py      :     1.535959
      dz2     :     0.028481  d :     0.093141
      dxz     :     0.013055
      dyz     :     0.036851
      dx2y2   :     0.003113
      dxy     :     0.011641
      f0      :     0.004103  f :     0.017198
      f+1     :     0.000306
      f-1     :     0.005179
      f+2     :     0.001504
      f-2     :     0.003933
      f+3     :     0.001284
      f-3     :     0.000889
 98 H s       :     0.637135  s :     0.637135
      pz      :     0.158051  p :     0.386849
      px      :     0.108639
      py      :     0.120159
      dz2     :     0.032046  d :     0.103642
      dxz     :     0.031010
      dyz     :     0.032706
      dx2y2   :     0.003666
      dxy     :     0.004213
 99 H s       :     0.610995  s :     0.610995
      pz      :     0.088719  p :     0.357123
      px      :     0.129876
      py      :     0.138529
      dz2     :     0.018002  d :     0.094562
      dxz     :     0.014070
      dyz     :     0.017239
      dx2y2   :     0.024587
      dxy     :     0.020663
100 O s       :     3.180390  s :     3.180390
      pz      :     1.349993  p :     4.372446
      px      :     1.524387
      py      :     1.498067
      dz2     :     0.009504  d :     0.107259
      dxz     :     0.025576
      dyz     :     0.032005
      dx2y2   :     0.030378
      dxy     :     0.009795
      f0      :     0.002243  f :     0.020858
      f+1     :     0.002151
      f-1     :     0.003129
      f+2     :     0.006373
      f-2     :     0.002753
      f+3     :     0.001869
      f-3     :     0.002340
101 H s       :     0.619071  s :     0.619071
      pz      :     0.123791  p :     0.377950
      px      :     0.150622
      py      :     0.103537
      dz2     :     0.026162  d :     0.102648
      dxz     :     0.024801
      dyz     :     0.018946
      dx2y2   :     0.016878
      dxy     :     0.015860
102 H s       :     0.606624  s :     0.606624
      pz      :     0.117579  p :     0.339477
      px      :     0.089544
      py      :     0.132353
      dz2     :     0.022932  d :     0.089535
      dxz     :     0.017369
      dyz     :     0.024426
      dx2y2   :     0.013130
      dxy     :     0.011677
103 O s       :     3.217863  s :     3.217863
      pz      :     1.519987  p :     4.526596
      px      :     1.356324
      py      :     1.650285
      dz2     :     0.018061  d :     0.075984
      dxz     :     0.018925
      dyz     :     0.008164
      dx2y2   :     0.024938
      dxy     :     0.005896
      f0      :     0.002403  f :     0.017462
      f+1     :     0.005029
      f-1     :     0.002331
      f+2     :     0.002217
      f-2     :     0.001288
      f+3     :     0.003251
      f-3     :     0.000945
104 H s       :     0.625936  s :     0.625936
      pz      :     0.189386  p :     0.411239
      px      :     0.098078
      py      :     0.123774
      dz2     :     0.032498  d :     0.097866
      dxz     :     0.020754
      dyz     :     0.026250
      dx2y2   :     0.010017
      dxy     :     0.008347
105 H s       :     0.601396  s :     0.601396
      pz      :     0.098975  p :     0.429338
      px      :     0.223325
      py      :     0.107038
      dz2     :     0.008048  d :     0.093560
      dxz     :     0.030521
      dyz     :     0.001795
      dx2y2   :     0.023150
      dxy     :     0.030046
106 O s       :     3.222474  s :     3.222474
      pz      :     1.644041  p :     4.521749
      px      :     1.364362
      py      :     1.513346
      dz2     :     0.009771  d :     0.077854
      dxz     :     0.012059
      dyz     :     0.005169
      dx2y2   :     0.014985
      dxy     :     0.035870
      f0      :     0.001243  f :     0.016822
      f+1     :     0.001540
      f-1     :     0.001714
      f+2     :     0.001983
      f-2     :     0.001688
      f+3     :     0.005588
      f-3     :     0.003067
107 H s       :     0.652969  s :     0.652969
      pz      :     0.145523  p :     0.431718
      px      :     0.160048
      py      :     0.126147
      dz2     :     0.019547  d :     0.113173
      dxz     :     0.031505
      dyz     :     0.008783
      dx2y2   :     0.022758
      dxy     :     0.030579
108 H s       :     0.581311  s :     0.581311
      pz      :     0.084859  p :     0.369185
      px      :     0.115880
      py      :     0.168446
      dz2     :     0.007702  d :     0.077523
      dxz     :     0.008761
      dyz     :     0.016316
      dx2y2   :     0.023873
      dxy     :     0.020872
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.5749     6.0000    -0.5749     3.6953     3.6953    -0.0000
  1 H      0.7342     1.0000     0.2658     0.9368     0.9368    -0.0000
  2 H      0.7447     1.0000     0.2553     0.9216     0.9216     0.0000
  3 C      6.0854     6.0000    -0.0854     3.3232     3.3232    -0.0000
  4 H      0.8825     1.0000     0.1175     0.9716     0.9716     0.0000
  5 H      0.8063     1.0000     0.1937     0.9562     0.9562    -0.0000
  6 C      6.2716     6.0000    -0.2716     3.4122     3.4122    -0.0000
  7 H      0.8334     1.0000     0.1666     1.0050     1.0050    -0.0000
  8 H      0.7210     1.0000     0.2790     0.9330     0.9330    -0.0000
  9 C      6.1222     6.0000    -0.1222     3.1864     3.1864     0.0000
 10 H      0.7627     1.0000     0.2373     0.9494     0.9494     0.0000
 11 H      0.8127     1.0000     0.1873     0.9866     0.9866    -0.0000
 12 O      8.6813     8.0000    -0.6813     1.9661     1.9661    -0.0000
 13 H      0.7259     1.0000     0.2741     0.9561     0.9561    -0.0000
 14 O      8.5480     8.0000    -0.5480     1.8189     1.8189    -0.0000
 15 H      0.7913     1.0000     0.2087     1.0359     1.0359     0.0000
 16 O      8.6498     8.0000    -0.6498     1.9332     1.9332     0.0000
 17 H      0.6475     1.0000     0.3525     0.9154     0.9154    -0.0000
 18 H      0.6446     1.0000     0.3554     0.8662     0.8662     0.0000
 19 O      8.5732     8.0000    -0.5732     2.0439     2.0439    -0.0000
 20 H      0.7495     1.0000     0.2505     0.9549     0.9549     0.0000
 21 H      0.7534     1.0000     0.2466     0.9787     0.9787     0.0000
 22 O      8.5983     8.0000    -0.5983     2.1189     2.1189    -0.0000
 23 H      0.7352     1.0000     0.2648     0.9416     0.9416    -0.0000
 24 H      0.6513     1.0000     0.3487     0.9093     0.9093     0.0000
 25 O      8.4954     8.0000    -0.4954     1.9766     1.9766    -0.0000
 26 H      0.7946     1.0000     0.2054     0.9985     0.9985     0.0000
 27 H      0.7525     1.0000     0.2475     0.9706     0.9706    -0.0000
 28 O      8.5916     8.0000    -0.5916     2.1973     2.1973     0.0000
 29 H      0.7247     1.0000     0.2753     0.9221     0.9221     0.0000
 30 H      0.7039     1.0000     0.2961     0.9368     0.9368     0.0000
 31 O      8.4651     8.0000    -0.4651     1.8631     1.8631    -0.0000
 32 H      0.8101     1.0000     0.1899     1.0240     1.0240     0.0000
 33 H      0.7617     1.0000     0.2383     1.0104     1.0104     0.0000
 34 O      8.6029     8.0000    -0.6029     1.9473     1.9473     0.0000
 35 H      0.7020     1.0000     0.2980     0.9481     0.9481     0.0000
 36 H      0.6815     1.0000     0.3185     0.9538     0.9538    -0.0000
 37 O      8.4841     8.0000    -0.4841     1.9418     1.9418    -0.0000
 38 H      0.7412     1.0000     0.2588     0.9836     0.9836    -0.0000
 39 H      0.7421     1.0000     0.2579     0.9597     0.9597     0.0000
 40 O      8.5418     8.0000    -0.5418     1.9927     1.9927     0.0000
 41 H      0.7150     1.0000     0.2850     0.9559     0.9559     0.0000
 42 H      0.7046     1.0000     0.2954     0.9435     0.9435    -0.0000
 43 O      8.6166     8.0000    -0.6166     1.8320     1.8320    -0.0000
 44 H      0.7458     1.0000     0.2542     0.9806     0.9806    -0.0000
 45 H      0.6812     1.0000     0.3188     0.9732     0.9732    -0.0000
 46 O      8.5924     8.0000    -0.5924     1.8091     1.8091    -0.0000
 47 H      0.7460     1.0000     0.2540     0.9800     0.9800     0.0000
 48 H      0.6805     1.0000     0.3195     0.9332     0.9332    -0.0000
 49 O      8.5313     8.0000    -0.5313     1.9577     1.9577    -0.0000
 50 H      0.7579     1.0000     0.2421     0.9916     0.9916     0.0000
 51 H      0.6805     1.0000     0.3195     0.8980     0.8980     0.0000
 52 O      8.4442     8.0000    -0.4442     1.9339     1.9339     0.0000
 53 H      0.7420     1.0000     0.2580     0.9751     0.9751     0.0000
 54 H      0.7824     1.0000     0.2176     0.9958     0.9958    -0.0000
 55 O      8.5855     8.0000    -0.5855     1.8644     1.8644     0.0000
 56 H      0.7204     1.0000     0.2796     0.9845     0.9845    -0.0000
 57 H      0.7088     1.0000     0.2912     0.9620     0.9620     0.0000
 58 O      8.5538     8.0000    -0.5538     1.8996     1.8996     0.0000
 59 H      0.7175     1.0000     0.2825     0.9842     0.9842     0.0000
 60 H      0.7638     1.0000     0.2362     0.9962     0.9962    -0.0000
 61 O      8.4873     8.0000    -0.4873     1.9219     1.9219    -0.0000
 62 H      0.7824     1.0000     0.2176     1.0158     1.0158    -0.0000
 63 H      0.6812     1.0000     0.3188     0.9260     0.9260     0.0000
 64 O      8.5257     8.0000    -0.5257     1.9286     1.9286    -0.0000
 65 H      0.7182     1.0000     0.2818     0.9628     0.9628     0.0000
 66 H      0.7284     1.0000     0.2716     0.9528     0.9528    -0.0000
 67 O      8.6503     8.0000    -0.6503     1.9273     1.9273    -0.0000
 68 H      0.6323     1.0000     0.3677     0.8698     0.8698    -0.0000
 69 H      0.6787     1.0000     0.3213     0.9424     0.9424    -0.0000
 70 O      8.5427     8.0000    -0.5427     1.9321     1.9321     0.0000
 71 H      0.7750     1.0000     0.2250     1.0019     1.0019    -0.0000
 72 H      0.6972     1.0000     0.3028     0.9632     0.9632     0.0000
 73 O      8.5181     8.0000    -0.5181     1.9697     1.9697    -0.0000
 74 H      0.7595     1.0000     0.2405     0.9749     0.9749    -0.0000
 75 H      0.7126     1.0000     0.2874     0.9595     0.9595    -0.0000
 76 O      8.4982     8.0000    -0.4982     2.0058     2.0058     0.0000
 77 H      0.7551     1.0000     0.2449     0.9846     0.9846     0.0000
 78 H      0.7206     1.0000     0.2794     0.9587     0.9587     0.0000
 79 O      8.5838     8.0000    -0.5838     1.8413     1.8413     0.0000
 80 H      0.6394     1.0000     0.3606     0.9023     0.9023    -0.0000
 81 H      0.7782     1.0000     0.2218     1.0067     1.0067     0.0000
 82 O      8.5975     8.0000    -0.5975     1.9486     1.9486    -0.0000
 83 H      0.6913     1.0000     0.3087     0.9548     0.9548     0.0000
 84 H      0.7153     1.0000     0.2847     0.9718     0.9718     0.0000
 85 O      8.6484     8.0000    -0.6484     1.8007     1.8007    -0.0000
 86 H      0.6354     1.0000     0.3646     0.8873     0.8873    -0.0000
 87 H      0.7417     1.0000     0.2583     0.9664     0.9664    -0.0000
 88 O      8.5269     8.0000    -0.5269     1.8914     1.8914     0.0000
 89 H      0.7602     1.0000     0.2398     1.0104     1.0104     0.0000
 90 H      0.7354     1.0000     0.2646     0.9923     0.9923     0.0000
 91 O      8.6423     8.0000    -0.6423     1.7938     1.7938    -0.0000
 92 H      0.6538     1.0000     0.3462     0.9307     0.9307     0.0000
 93 H      0.7239     1.0000     0.2761     0.9598     0.9598     0.0000
 94 O      8.5068     8.0000    -0.5068     1.9760     1.9760    -0.0000
 95 H      0.7300     1.0000     0.2700     0.9972     0.9972    -0.0000
 96 H      0.7665     1.0000     0.2335     1.0023     1.0023     0.0000
 97 O      8.4923     8.0000    -0.4923     1.9223     1.9223    -0.0000
 98 H      0.7786     1.0000     0.2214     0.9862     0.9862     0.0000
 99 H      0.6817     1.0000     0.3183     0.9208     0.9208    -0.0000
100 O      8.5164     8.0000    -0.5164     1.9739     1.9739    -0.0000
101 H      0.7155     1.0000     0.2845     0.9596     0.9596    -0.0000
102 H      0.6707     1.0000     0.3293     0.9190     0.9190    -0.0000
103 O      8.6476     8.0000    -0.6476     1.8740     1.8740    -0.0000
104 H      0.7299     1.0000     0.2701     0.9884     0.9884     0.0000
105 H      0.6559     1.0000     0.3441     0.9271     0.9271     0.0000
106 O      8.5763     8.0000    -0.5763     1.8870     1.8870     0.0000
107 H      0.7910     1.0000     0.2090     1.0334     1.0334     0.0000
108 H      0.6376     1.0000     0.3624     0.9269     0.9269     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0249 B(  0-C ,  2-H ) :   0.9596 B(  0-C ,  3-C ) :   0.5532 
B(  0-C ,  6-C ) :   0.2024 B(  0-C , 14-O ) :   0.8536 B(  0-C ,103-O ) :   0.1115 
B(  3-C ,  4-H ) :   1.0429 B(  3-C ,  5-H ) :   1.0147 B(  3-C ,  6-C ) :   0.6473 
B(  3-C , 14-O ) :  -0.1249 B(  3-C , 22-O ) :   0.1093 B(  6-C ,  7-H ) :   1.0623 
B(  6-C ,  8-H ) :   0.9331 B(  6-C ,  9-C ) :   0.6804 B(  6-C , 64-O ) :   0.1453 
B(  9-C , 10-H ) :   0.9801 B(  9-C , 11-H ) :   1.0067 B(  9-C , 12-O ) :   0.6831 
B(  9-C , 64-O ) :  -0.2629 B( 12-O , 13-H ) :   0.9570 B( 12-O , 64-O ) :   0.1837 
B( 14-O , 15-H ) :   0.9877 B( 16-O , 17-H ) :   0.8581 B( 16-O , 18-H ) :   0.8295 
B( 16-O , 45-H ) :   0.1076 B( 19-O , 20-H ) :   0.9653 B( 19-O , 21-H ) :   0.9279 
B( 22-O , 23-H ) :   0.9507 B( 22-O , 24-H ) :   0.9007 B( 25-O , 26-H ) :   0.9330 
B( 25-O , 27-H ) :   0.9552 B( 28-O , 29-H ) :   0.9505 B( 28-O , 30-H ) :   0.9606 
B( 31-O , 32-H ) :   0.9845 B( 31-O , 33-H ) :   0.9129 B( 34-O , 35-H ) :   0.9353 
B( 34-O , 36-H ) :   0.8938 B( 37-O , 38-H ) :   0.9518 B( 37-O , 39-H ) :   0.9513 
B( 40-O , 41-H ) :   0.9594 B( 40-O , 42-H ) :   0.9394 B( 43-O , 44-H ) :   0.9652 
B( 43-O , 45-H ) :   0.8483 B( 46-O , 47-H ) :   0.9116 B( 46-O , 48-H ) :   0.9215 
B( 49-O , 50-H ) :   0.9809 B( 49-O , 51-H ) :   0.8589 B( 52-O , 53-H ) :   0.9302 
B( 52-O , 54-H ) :   0.9764 B( 55-O , 56-H ) :   0.8855 B( 55-O , 57-H ) :   0.9481 
B( 58-O , 59-H ) :   0.9296 B( 58-O , 60-H ) :   0.9831 B( 61-O , 62-H ) :   0.9275 
B( 61-O , 63-H ) :   0.9160 B( 64-O , 65-H ) :   0.9034 B( 64-O , 66-H ) :   0.9385 
B( 67-O , 68-H ) :   0.8758 B( 67-O , 69-H ) :   0.9346 B( 70-O , 71-H ) :   0.9698 
B( 70-O , 72-H ) :   0.8986 B( 73-O , 74-H ) :   0.9726 B( 73-O , 75-H ) :   0.9081 
B( 76-O , 77-H ) :   0.9595 B( 76-O , 78-H ) :   0.9493 B( 79-O , 80-H ) :   0.8443 
B( 79-O , 81-H ) :   0.9355 B( 82-O , 83-H ) :   0.9030 B( 82-O , 84-H ) :   0.9633 
B( 85-O , 86-H ) :   0.8632 B( 85-O , 87-H ) :   0.8995 B( 88-O , 89-H ) :   0.9541 
B( 88-O , 90-H ) :   0.9459 B( 91-O , 92-H ) :   0.9169 B( 91-O , 93-H ) :   0.8889 
B( 94-O , 95-H ) :   0.9511 B( 94-O , 96-H ) :   0.9695 B( 97-O , 98-H ) :   0.9635 
B( 97-O , 99-H ) :   0.9103 B(100-O ,101-H ) :   0.9445 B(100-O ,102-H ) :   0.9135 
B(103-O ,104-H ) :   0.9341 B(103-O ,105-H ) :   0.8728 B(106-O ,107-H ) :   1.0065 
B(106-O ,108-H ) :   0.8394 

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

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

Total SCF time: 0 days 0 hours 11 min 43 sec 

Total time                  ....     703.431 sec
Sum of individual times     ....     684.027 sec  ( 97.2%)

Fock matrix formation       ....     610.814 sec  ( 86.8%)
  Split-RI-J                ....      50.699 sec  (  8.3% of F)
  Chain of spheres X        ....     515.067 sec  ( 84.3% of F)
  XC integration            ....      36.216 sec  (  5.9% of F)
    Basis function eval.    ....       6.556 sec  ( 18.1% of XC)
    Density eval.           ....      15.003 sec  ( 41.4% of XC)
    XC-Functional eval.     ....       0.300 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.057 sec  ( 25.0% of XC)
Diagonalization             ....      11.894 sec  (  1.7%)
Density matrix formation    ....       2.123 sec  (  0.3%)
Population analysis         ....       3.821 sec  (  0.5%)
Initial guess               ....       6.227 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.933 sec  (  1.8%)
SOSCF solution              ....      12.662 sec  (  1.8%)
Grid generation             ....      23.552 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1166.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2847.629019755067
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  631
Basis set dimensions             ... 2710
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 ( 28.9 sec)
RI-J gradient            (SHARK) ... done ( 12.0 sec)
COSX-gradient                    ... done (139.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1566 FIXED CARTESIAN COORDINATES
   1   C   :   -0.030942555    0.015747127    0.010330454
   2   H   :    0.008287103   -0.001071622    0.000192818
   3   H   :    0.004152077   -0.009632320    0.008651829
   4   C   :    0.026336970   -0.032261285   -0.007038023
   5   H   :   -0.010494094   -0.000948315    0.008911801
   6   H   :   -0.007630522    0.007885672   -0.011816761
   7   C   :    0.031455566    0.001372608    0.035150863
   8   H   :    0.003299215    0.008303711   -0.013707521
   9   H   :   -0.016754165    0.016373996   -0.012989177
  10   C   :   -0.022450616   -0.017676485   -0.016353079
  11   H   :   -0.001130712   -0.001435149   -0.001285028
  12   H   :    0.008234829    0.006875637    0.000065065
  13   O   :    0.011501106   -0.011959256    0.011660192
  14   H   :   -0.009208852    0.002857127    0.006348757
  15   O   :    0.006464653    0.007927187   -0.009992409
  16   H   :    0.002268510    0.002918856    0.002741860
  17   O   :   -0.022738865   -0.045759606   -0.031738778
  18   H   :    0.022757871    0.037094705    0.032303620
  19   H   :   -0.001224324    0.005987864   -0.011743384
  20   O   :   -0.005962742    0.011995665   -0.005331958
  21   H   :    0.004277392   -0.012868056   -0.005404274
  22   H   :   -0.007507522   -0.000390008    0.003226226
  23   O   :    0.004339532   -0.000979491   -0.000832707
  24   H   :    0.003042144   -0.000187915   -0.005679269
  25   H   :   -0.003399204   -0.001431353    0.012361340
  26   O   :    0.008205630    0.038600149    0.032291786
  27   H   :   -0.021576594   -0.026776300   -0.027838218
  28   H   :    0.012051091   -0.004756302   -0.000980880
  29   O   :   -0.032947266   -0.000797677   -0.007280032
  30   H   :    0.035040543    0.003156483   -0.003938763
  31   H   :   -0.000532526    0.000978598    0.004357722
  32   O   :    0.048688975   -0.002768931   -0.022744033
  33   H   :   -0.042510900   -0.001664826    0.027616263
  34   H   :   -0.006382763    0.012463383   -0.014829581
  35   O   :   -0.012723390    0.006983829    0.005990169
  36   H   :    0.014282203   -0.010599777    0.001046182
  37   H   :    0.013548577    0.005307005   -0.003322683
  38   O   :    0.001080704   -0.020653921    0.023683835
  39   H   :    0.015238042    0.003913068   -0.008742417
  40   H   :   -0.021355937    0.015510440   -0.018840191
  41   O   :   -0.027632774    0.016039326    0.001642363
  42   H   :    0.020055044   -0.019490756    0.015773317
  43   H   :    0.008764614    0.002615904   -0.008181603
  44   O   :    0.002391212    0.025663740    0.011435396
  45   H   :   -0.010538891   -0.018591516    0.006215408
  46   H   :    0.004131301    0.002367036    0.001169703
  47   O   :    0.011680900    0.018668016   -0.030816145
  48   H   :    0.000142081   -0.006069041    0.023219251
  49   H   :   -0.005102638   -0.007860027    0.001090635
  50   O   :   -0.017147826    0.003031280    0.025311201
  51   H   :    0.028010466    0.002561790   -0.008672928
  52   H   :   -0.012732516   -0.002989517   -0.006352242
  53   O   :   -0.008547651    0.003509183   -0.003863729
  54   H   :    0.000619578   -0.007996179    0.000029574
  55   H   :    0.006335282    0.009957002   -0.000780209
  56   O   :   -0.013257865    0.027211001   -0.010612726
  57   H   :    0.003836746   -0.022888315    0.006989631
  58   H   :   -0.000771267    0.009027948   -0.006028062
  59   O   :   -0.020778828   -0.043764718   -0.020463075
  60   H   :    0.001245232    0.019316574    0.021568978
  61   H   :    0.026805074    0.015143235   -0.005338628
  62   O   :    0.006842886   -0.005494546   -0.003304197
  63   H   :    0.000383366    0.003712776    0.004210016
  64   H   :   -0.001078938    0.002774035    0.002326061
  65   O   :    0.017825955    0.005031901    0.008274126
  66   H   :   -0.012902003    0.005224823   -0.006277478
  67   H   :    0.003852255   -0.007357233   -0.010891230
  68   O   :   -0.002332436   -0.011776735    0.016107512
  69   H   :   -0.000141256   -0.003151901   -0.003342688
  70   H   :    0.003716813    0.011464683    0.000674657
  71   O   :    0.021476931   -0.023655314    0.000054216
  72   H   :   -0.005925391    0.020100823    0.004748594
  73   H   :   -0.018976563   -0.000819766   -0.008875683
  74   O   :   -0.003437120   -0.016619793   -0.016038418
  75   H   :   -0.002798770    0.007754558    0.002211316
  76   H   :    0.008521171    0.007144692    0.008355353
  77   O   :    0.004763825   -0.007394105    0.012444288
  78   H   :   -0.001752031    0.009956406   -0.015752231
  79   H   :   -0.018226638   -0.001236400    0.001423673
  80   O   :   -0.016736818   -0.021927572   -0.023457356
  81   H   :    0.008719022   -0.005784913    0.015368419
  82   H   :    0.020916651    0.024619821    0.008788429
  83   O   :    0.015497806    0.007374466   -0.034387106
  84   H   :   -0.018655881   -0.016700512    0.027747191
  85   H   :   -0.009039205    0.004949774    0.008225482
  86   O   :    0.024005027    0.055347451    0.009958729
  87   H   :    0.000108117   -0.043158385    0.001835984
  88   H   :   -0.008010698   -0.002457295   -0.011001493
  89   O   :    0.019535236    0.005872155    0.015116511
  90   H   :   -0.006430388   -0.000249251    0.000270502
  91   H   :   -0.006418775    0.001935140   -0.007302165
  92   O   :   -0.002039534   -0.000963458    0.017058441
  93   H   :   -0.003043513    0.002969037   -0.009169600
  94   H   :   -0.017241402   -0.004067503    0.001985374
  95   O   :   -0.000421524    0.021660148    0.012799308
  96   H   :   -0.010082825    0.003606572    0.007298846
  97   H   :    0.006269527   -0.008577325   -0.026132954
  98   O   :   -0.004891681   -0.002683534   -0.024291405
  99   H   :    0.000865259   -0.007495184    0.010943576
 100   H   :   -0.002551086    0.001060744    0.011365537
 101   O   :   -0.013050416   -0.020018785    0.031823640
 102   H   :    0.018079828   -0.006008447   -0.015118441
 103   H   :    0.005082228    0.010461147   -0.013938089
 104   O   :   -0.010314513   -0.000241774   -0.001825036
 105   H   :    0.007977338    0.004738390   -0.001111582
 106   H   :    0.010378948    0.000440536    0.009801051
 107   O   :   -0.070464950    0.015150014    0.013518296
 108   H   :    0.037311790    0.013225140   -0.012018411
 109   H   :    0.023003879   -0.043535083   -0.004991477
 110   Q   :   -0.176529661   -0.227961851   -0.072394663
 111   Q   :    0.105160464    0.041156398    0.258291563
 112   Q   :    0.067302819    0.178723452   -0.179691836
 113   Q   :    0.119925363   -0.197875910    0.077415523
 114   Q   :    0.039851201    0.161939141   -0.225102655
 115   Q   :   -0.163970638    0.034201481    0.151743500
 116   Q   :    0.052303718    0.017156852    0.246279862
 117   Q   :   -0.010460656   -0.272052054   -0.128973925
 118   Q   :   -0.047332035    0.241612471   -0.114034188
 119   Q   :    0.099403475    0.160261085   -0.213712670
 120   Q   :    0.068877685   -0.264873827    0.036188055
 121   Q   :   -0.166558303    0.107178658    0.187037836
 122   Q   :    0.255361157    0.160049033    0.120504977
 123   Q   :    0.034378434   -0.251975409   -0.068850736
 124   Q   :   -0.300766142    0.101065030   -0.056271915
 125   Q   :    0.003382789    0.243117109   -0.114250563
 126   Q   :    0.023144919   -0.067782362    0.260983480
 127   Q   :   -0.025809449   -0.173991793   -0.151420573
 128   Q   :    0.183149089   -0.155921294   -0.160693513
 129   Q   :   -0.178045031    0.162442952   -0.077034342
 130   Q   :   -0.008643564   -0.013841217    0.232353761
 131   Q   :    0.240479678    0.172837930    0.019827935
 132   Q   :   -0.106872141   -0.175310226    0.193509823
 133   Q   :   -0.138505858    0.008068677   -0.221762555
 134   Q   :   -0.190410884    0.112817135   -0.188989721
 135   Q   :    0.263631025    0.082026695    0.054750635
 136   Q   :   -0.071660199   -0.189955284    0.137207055
 137   Q   :    0.070912551    0.301983492   -0.022474635
 138   Q   :    0.203405900   -0.209930452   -0.012578721
 139   Q   :   -0.279929422   -0.091767597    0.036118945
 140   Q   :    0.073028833    0.172859967   -0.234963172
 141   Q   :    0.199575583   -0.102748400    0.199775767
 142   Q   :   -0.272896603   -0.078535651    0.023235524
 143   Q   :    0.257055540   -0.058902861    0.109751701
 144   Q   :   -0.073133473    0.138058609   -0.229539868
 145   Q   :   -0.182619959   -0.076295685    0.115597511
 146   Q   :   -0.160182039    0.023237924   -0.179132063
 147   Q   :    0.153988078    0.160673644    0.116624475
 148   Q   :    0.004804578   -0.176828447    0.055411367
 149   Q   :   -0.019741949   -0.087897857   -0.266199871
 150   Q   :    0.206786289    0.053147535    0.133278252
 151   Q   :   -0.191174280    0.027836419    0.124644150
 152   Q   :   -0.169695473    0.193422562    0.050428690
 153   Q   :   -0.022550565   -0.223196765   -0.177670110
 154   Q   :    0.196913298    0.020682643    0.123911102
 155   Q   :   -0.160132788   -0.132984402   -0.195536845
 156   Q   :    0.248471679   -0.054512501    0.100656561
 157   Q   :   -0.101378762    0.187155321    0.093985437
 158   Q   :   -0.118694117   -0.212469922   -0.132415034
 159   Q   :   -0.012542627    0.257444616   -0.082257338
 160   Q   :    0.125745832   -0.051368669    0.217509754
 161   Q   :    0.063692675   -0.131758846    0.264069893
 162   Q   :   -0.287465866    0.096055091   -0.018031600
 163   Q   :    0.224340362    0.038658185   -0.246530875
 164   Q   :    0.043519160   -0.277963744    0.098509840
 165   Q   :   -0.223532007    0.074708159   -0.153065354
 166   Q   :    0.183226741    0.205010815    0.059864372
 167   Q   :   -0.006789093    0.165525765   -0.199178442
 168   Q   :    0.093413601   -0.249898870    0.041196285
 169   Q   :   -0.092799059    0.088815831    0.162616356
 170   Q   :    0.141565844    0.222921502   -0.090637446
 171   Q   :    0.098210821   -0.203696856    0.167880866
 172   Q   :   -0.251098662   -0.026284130   -0.084181500
 173   Q   :   -0.193558166    0.135206533   -0.169542543
 174   Q   :    0.090993474    0.140829698    0.249111253
 175   Q   :    0.104231292   -0.286661987   -0.083184572
 176   Q   :    0.159900837    0.223479659    0.125286810
 177   Q   :    0.099491850   -0.211315893   -0.097314320
 178   Q   :   -0.249777817   -0.002732789   -0.024666013
 179   Q   :    0.232960935   -0.012656577   -0.162996899
 180   Q   :   -0.005608711   -0.138350156    0.252120747
 181   Q   :   -0.213841926    0.146054886   -0.081843428
 182   Q   :   -0.264788605   -0.081274767   -0.026105724
 183   Q   :    0.089285165    0.197561268    0.105100716
 184   Q   :    0.175821201   -0.124586779   -0.070730145
 185   Q   :    0.199441391    0.025509376   -0.218920772
 186   Q   :   -0.063092735   -0.184328388    0.125736129
 187   Q   :   -0.120894446    0.164955193    0.087259182
 188   Q   :   -0.116147097   -0.242751467   -0.045039890
 189   Q   :    0.116329849    0.075660192    0.244595397
 190   Q   :    0.011819944    0.170573070   -0.200940876
 191   Q   :   -0.266039940    0.022275236   -0.082884114
 192   Q   :    0.211065492    0.193009456   -0.018796635
 193   Q   :    0.054043467   -0.206139138    0.101283302
 194   Q   :    0.030223869   -0.233077576   -0.207780295
 195   Q   :    0.081955870   -0.032380462    0.278931690
 196   Q   :   -0.107797224    0.268443420   -0.076843861
 197   Q   :    0.041032200    0.048888205   -0.281007722
 198   Q   :    0.118902324   -0.205892170    0.150974963
 199   Q   :   -0.161759864    0.164578602    0.131999486
 200   Q   :   -0.119903785    0.201320841    0.196307981
 201   Q   :    0.176421146    0.080315400   -0.195095069
 202   Q   :   -0.064684654   -0.277167236    0.000664008
 203   Q   :   -0.002668961   -0.159042098   -0.233244349
 204   Q   :    0.134045335    0.258343210   -0.000747082
 205   Q   :   -0.123347866   -0.106203963    0.233160173
 206   Q   :    0.260554095   -0.056852249   -0.116227646
 207   Q   :   -0.211848696   -0.160939685   -0.030295251
 208   Q   :   -0.046360115    0.227262241    0.152275067
 209   Q   :    0.254923638    0.062797914   -0.116301812
 210   Q   :   -0.075977924    0.125283338    0.264767437
 211   Q   :   -0.179877652   -0.183418791   -0.153489943
 212   Q   :    0.278913836    0.019719158   -0.151625907
 213   Q   :   -0.057039204   -0.229069347    0.167798890
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 493   Q   :    0.246795611   -0.162733206   -0.043787962
 494   Q   :   -0.199175148    0.046172125    0.163537456
 495   Q   :    0.002315741   -0.192573703   -0.225415609
 496   Q   :    0.200508847    0.151853386    0.060488014
 497   Q   :   -0.151466264    0.212913677   -0.039597151
 498   Q   :   -0.023468073   -0.202340558    0.175622450
 499   Q   :    0.175572538   -0.008953171   -0.137404945
 500   Q   :    0.071615907    0.240470328   -0.115304975
 501   Q   :    0.120921755   -0.136202779    0.214803800
 502   Q   :   -0.192481356   -0.098342529   -0.100219850
 503   Q   :   -0.124689541   -0.021517268   -0.256489649
 504   Q   :    0.017273624    0.218067890    0.164527896
 505   Q   :    0.102026955   -0.195730937    0.088951773
 506   Q   :    0.271348492   -0.026636867   -0.127531136
 507   Q   :   -0.151655961    0.265976250   -0.037515554
 508   Q   :   -0.119532526   -0.228133446    0.171006859
 509   Q   :    0.080572543    0.278876867   -0.106640035
 510   Q   :    0.181233042   -0.164196241    0.152290926
 511   Q   :   -0.250697740   -0.117137818   -0.045761023
 512   Q   :   -0.288461145    0.150156411   -0.013594583
 513   Q   :    0.218372959    0.102267910    0.194816041
 514   Q   :    0.061418541   -0.252854888   -0.177897375
 515   Q   :   -0.032674350   -0.259866862    0.048212087
 516   Q   :    0.215583111    0.151382253    0.069083366
 517   Q   :   -0.180994524    0.097341105   -0.118467440
 518   Q   :   -0.294485819   -0.059590787   -0.053360542
 519   Q   :    0.186470364    0.046002245   -0.245231654
 520   Q   :    0.110367935    0.011886602    0.312633534
 521   Q   :   -0.270844526    0.123506322    0.021194421
 522   Q   :    0.252116089    0.143773729    0.033158600
 523   Q   :    0.014944224   -0.269755340   -0.048120276
 524   Q   :   -0.213664896   -0.128215085    0.104249544
 525   Q   :    0.126337089    0.189206423    0.138469010
 526   Q   :    0.082905405   -0.062195475   -0.260126051
 527   Q   :    0.072425786    0.202157542    0.158848225
 528   Q   :    0.013484558   -0.275207185    0.059222358
 529   Q   :   -0.085401306    0.073151269   -0.220150539
 530   Q   :   -0.001401759    0.166920088   -0.213993325
 531   Q   :   -0.219301954   -0.062480111    0.160593141
 532   Q   :    0.218767649   -0.113740969    0.061348122
 533   Q   :   -0.193451291   -0.076555584   -0.144053780
 534   Q   :    0.064543790    0.241610841    0.109966497
 535   Q   :    0.130924113   -0.165423530    0.044140089
 536   Q   :   -0.121958808   -0.065827023   -0.242301568
 537   Q   :    0.100595674   -0.154683472    0.172016030
 538   Q   :    0.025866685    0.220106916    0.062711287
 539   Q   :    0.138347445    0.134022450   -0.198261518
 540   Q   :    0.001698177   -0.284834483    0.078632438
 541   Q   :   -0.143232845    0.144595633    0.113355453
 542   Q   :   -0.202396658   -0.092637640    0.166415352
 543   Q   :    0.004936450    0.180399896   -0.224750542
 544   Q   :    0.203203212   -0.082427379    0.055658641
 545   Q   :   -0.062063504    0.220676483   -0.178925264
 546   Q   :   -0.136926346   -0.081159558    0.262180992
 547   Q   :    0.198276447   -0.137118273   -0.076979879
 548   Q   :    0.233360023   -0.164528543    0.000626303
 549   Q   :   -0.258299395   -0.088877934    0.118918728
 550   Q   :    0.019185940    0.250417349   -0.110249941
 551   Q   :   -0.262783209    0.034280555    0.045289783
 552   Q   :    0.144145787   -0.167471531   -0.153294115
 553   Q   :    0.123354131    0.142442336    0.103395263
 554   Q   :    0.042741382    0.156297156    0.220066821
 555   Q   :   -0.019506082    0.112721990   -0.233973351
 556   Q   :   -0.021414430   -0.263793855    0.017045291
 557   Q   :   -0.080982853    0.205762536    0.180882297
 558   Q   :   -0.144820889   -0.135283549   -0.176844633
 559   Q   :    0.225923220   -0.069949169   -0.008599505
 560   Q   :    0.034557042    0.030263444    0.266790246
 561   Q   :   -0.129188436    0.129458936   -0.168044068
 562   Q   :    0.107204560   -0.168337491   -0.102652185
 563   Q   :   -0.247273728   -0.131970203   -0.126627939
 564   Q   :    0.140251853    0.231555156   -0.117582570
 565   Q   :    0.108956183   -0.091143380    0.235486472
 566   Q   :    0.098110995   -0.196027889    0.163739524
 567   Q   :    0.141672346    0.118037035   -0.249798419
 568   Q   :   -0.235092966    0.075730604    0.080842975
 569   Q   :   -0.168325958    0.084384599    0.237391671
 570   Q   :   -0.087402276   -0.163515199   -0.216546093
 571   Q   :    0.257504735    0.075828590   -0.023014464
 572   Q   :    0.239338373    0.142584766    0.078242099
 573   Q   :   -0.170643632    0.050214887   -0.176385636
 574   Q   :   -0.072819409   -0.194870685    0.093764916
 575   Q   :    0.117017507    0.182966096    0.165438236
 576   Q   :   -0.159909040    0.051177185   -0.216878552
 577   Q   :    0.039832713   -0.245720135    0.047452779
 578   Q   :    0.188353132    0.154939753    0.149945764
 579   Q   :    0.066850442   -0.235114023   -0.132095304
 580   Q   :   -0.247568445    0.084532853   -0.016668135
 581   Q   :   -0.243390492    0.032197539   -0.077666839
 582   Q   :    0.086728231   -0.022168444    0.293084041
 583   Q   :    0.156252268   -0.016089518   -0.204821555
 584   Q   :   -0.268186192   -0.130804871    0.056582792
 585   Q   :    0.221745936   -0.030343567    0.155552827
 586   Q   :    0.049241687    0.155539177   -0.208906182
 587   Q   :   -0.062002721   -0.149402276    0.246020830
 588   Q   :    0.209005561   -0.063146745   -0.148141177
 589   Q   :   -0.146677893    0.207716828   -0.076718564
 590   Q   :    0.028930447    0.256064590    0.165493436
 591   Q   :    0.178845722   -0.229213799    0.035929551
 592   Q   :   -0.199557380   -0.020837947   -0.211630663
 593   Q   :   -0.073203463   -0.246328235    0.104030795
 594   Q   :   -0.124066082    0.244391268   -0.004492316
 595   Q   :    0.199563367    0.000935214   -0.095025509
 596   Q   :   -0.102516507   -0.169809009   -0.206151094
 597   Q   :   -0.029363506   -0.024113936    0.265612018
 598   Q   :    0.118815839    0.188840455   -0.063337326
 599   Q   :    0.123689005   -0.011323148    0.268960828
 600   Q   :   -0.229159104    0.158416832   -0.051035880
 601   Q   :    0.091459917   -0.150607095   -0.217970229
 602   Q   :   -0.195305046    0.161591222   -0.092472894
 603   Q   :    0.066772486   -0.222367648   -0.088507575
 604   Q   :    0.127041674    0.063365499    0.186296093
 605   Q   :    0.152811793   -0.093417889   -0.211033578
 606   Q   :    0.039119492   -0.025009118    0.234739972
 607   Q   :   -0.207772604    0.113320086   -0.028190289
 608   Q   :   -0.154679971   -0.230541700   -0.123910837
 609   Q   :    0.248789377    0.019294474    0.099046107
 610   Q   :   -0.094658503    0.205180321    0.022150386
 611   Q   :    0.035519995   -0.172210234   -0.218833020
 612   Q   :    0.113297964    0.248453544    0.053288755
 613   Q   :   -0.150381912   -0.060068439    0.168591189
 614   Q   :    0.185563044    0.217510395   -0.094005544
 615   Q   :   -0.154533527    0.029142647    0.192152321
 616   Q   :   -0.033580187   -0.245050487   -0.113216085
 617   Q   :   -0.089396790    0.187110794   -0.216738290
 618   Q   :   -0.126457135   -0.250044335    0.077391934
 619   Q   :    0.218193357    0.071179569    0.130639901
 620   Q   :   -0.127915394    0.248886095   -0.050084996
 621   Q   :    0.142954777   -0.161406265   -0.157478037
 622   Q   :   -0.018591343   -0.090093178    0.204535284
 623   Q   :   -0.138743353   -0.193685673   -0.194999576
 624   Q   :    0.224835246    0.131621786   -0.037089725
 625   Q   :   -0.088001506    0.045108307    0.237908481
 626   Q   :   -0.277793195    0.064752724   -0.042510839
 627   Q   :    0.177516335    0.020240970   -0.208753388
 628   Q   :    0.090186068   -0.076377064    0.260179580
 629   Q   :    0.230929232    0.049138246   -0.132038931
 630   Q   :   -0.071363974   -0.207125374    0.124977507
 631   Q   :   -0.149501571    0.158956228    0.022470365

Difference to translation invariance:
           :   -0.0007730859   -0.0001763378   -0.0000076956

Difference to rotation invariance:
           :    0.0035081818   -0.0165400368    0.0024173531

Norm of the cartesian gradient     ...    6.3411930783
RMS gradient                       ...    0.1457456730
MAX gradient                       ...    0.3586510505

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

Total SCF gradient time            ...      223.982 sec

One electron gradient       ....      28.937 sec  ( 12.9%)
RI-J Coulomb gradient       ....      12.010 sec  (  5.4%)
COSX gradient               ....     139.469 sec  ( 62.3%)
XC gradient                 ....      18.021 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 848.6 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                                         ... final033.orca.gbw
Electron density                                ... final033.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.573192, 22.188054 19.989282)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.02206      -0.00469       0.87152
Nuclear contribution   :     13.49940       1.33807       8.83119
                        -----------------------------------------
Total Dipole Moment    :     12.47735       1.33338       9.70271
                        -----------------------------------------
Magnitude (a.u.)       :     15.86205
Magnitude (Debye)      :     40.31812



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002019     0.001468     0.001191 
Rotational constants in MHz :    60.527721    44.004400    35.692009 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.798986    -2.380826    15.430552 
x,y,z [Debye]:     7.114456    -6.051579    39.221346 

 

Timings for individual modules:

Sum of individual times         ...      950.943 sec (=  15.849 min)
GTO integral calculation        ...       13.994 sec (=   0.233 min)   1.5 %
SCF iterations                  ...      708.383 sec (=  11.806 min)  74.5 %
SCF Gradient evaluation         ...      228.566 sec (=   3.809 min)  24.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 59 seconds 238 msec
