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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final038.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  10.48  10.26  11.96  #1
| 28>   H  11.59  10.34  11.93  #2
| 29>   H  10.19  9.22  11.67  #3
| 30>   C  9.88  11.36  11.06  #4
| 31>   H  8.82  11.43  11.22  #5
| 32>   H  10.14  12.41  11.34  #6
| 33>   C  10.18  11.05  9.58  #7
| 34>   H  9.69  11.93  8.97  #8
| 35>   H  9.78  10.08  9.31  #9
| 36>   C  11.68  11.02  9.33  #10
| 37>   H  12.29  10.56  10.08  #11
| 38>   H  12.08  12.03  9.2  #12
| 39>   O  11.92  10.34  8.04  #13
| 40>   H  12.82  10.45  7.72  #14
| 41>   O  10.08  10.45  13.32  #15
| 42>   H  10.81  10.08  13.91  #16
| 43>   O  13.29  7.55  10.33  #17
| 44>   H  13.65  8.38  10.61  #18
| 45>   H  13.13  7.62  9.37  #19
| 46>   O  11.6  9.74  5.11  #20
| 47>   H  11.47  10.25  5.93  #21
| 48>   H  10.74  9.94  4.72  #22
| 49>   O  9.83  14.67  12.99  #23
| 50>   H  9.28  15.43  13.07  #24
| 51>   H  9.14  14.09  12.67  #25
| 52>   O  14.97  12.59  10.47  #26
| 53>   H  15.67  12.24  11.04  #27
| 54>   H  14.23  12.63  11.13  #28
| 55>   O  7.04  9.29  11.29  #29
| 56>   H  7.16  8.4  11.65  #30
| 57>   H  7.24  9.83  12.07  #31
| 58>   O  13.39  12.4  12.71  #32
| 59>   H  13.83  12.08  13.5  #33
| 60>   H  12.68  12.72  13.25  #34
| 61>   O  13.65  7.76  4.87  #35
| 62>   H  13.25  6.89  4.76  #36
| 63>   H  13.02  8.39  4.54  #37
| 64>   O  12.46  13.3  6.22  #38
| 65>   H  12.94  13.8  5.54  #39
| 66>   H  13.01  13.08  6.93  #40
| 67>   O  14.64  11.86  7.41  #41
| 68>   H  15.03  11.54  6.6  #42
| 69>   H  15.41  12.12  8.01  #43
| 70>   O  7.77  8.44  8.57  #44
| 71>   H  7.53  8.83  9.45  #45
| 72>   H  8.38  7.69  8.88  #46
| 73>   O  12.69  7.17  7.74  #47
| 74>   H  12.69  7.65  6.89  #48
| 75>   H  12.86  6.26  7.45  #49
| 76>   O  7.96  16.64  12.85  #50
| 77>   H  8.11  17.55  12.46  #51
| 78>   H  7.37  16.78  13.55  #52
| 79>   O  7.77  9.94  6.13  #53
| 80>   H  7.82  10.86  6.33  #54
| 81>   H  7.97  9.51  7  #55
| 82>   O  13.42  11.11  3.53  #56
| 83>   H  12.83  10.51  3.98  #57
| 84>   H  13.32  10.87  2.64  #58
| 85>   O  14.94  9.97  9.7  #59
| 86>   H  15.08  9.6  8.83  #60
| 87>   H  14.62  10.91  9.54  #61
| 88>   O  17.05  10.86  12.75  #62
| 89>   H  17.41  11.47  13.4  #63
| 90>   H  16.28  10.41  13.11  #64
| 91>   O  10.74  7.55  10.79  #65
| 92>   H  10.59  7.03  9.98  #66
| 93>   H  11.72  7.5  10.93  #67
| 94>   O  9.33  10.43  3.85  #68
| 95>   H  9.27  11.35  3.57  #69
| 96>   H  8.68  10.34  4.56  #70
| 97>   O  9.61  13.41  6.94  #71
| 98>   H  10.53  13.17  6.78  #72
| 99>   H  9.62  14.07  7.67  #73
|100>   O  11.55  14.61  10.14  #74
|101>   H  12.34  15.12  9.98  #75
|102>   H  11.68  14.49  11.13  #76
|103>   O  4.61  10.32  10.46  #77
|104>   H  3.89  10.35  11.09  #78
|105>   H  5.23  9.8  10.91  #79
|106>   O  12.5  9.49  14.5  #80
|107>   H  12.48  10.09  15.28  #81
|108>   H  12.33  8.68  15.02  #82
|109>   O  9.39  8.74  16.44  #83
|110>   H  9.64  9.7  16.25  #84
|111>   H  9.21  8.21  15.64  #85
|112>   O  7.08  13.74  12.53  #86
|113>   H  7.09  12.92  13.09  #87
|114>   H  6.56  13.33  11.82  #88
|115>   O  15.74  15.1  11.32  #89
|116>   H  15.7  14.24  10.86  #90
|117>   H  16.64  15.36  11.4  #91
|118>   O  11.58  13.26  14.66  #92
|119>   H  12.09  13.69  15.35  #93
|120>   H  11.08  14.04  14.4  #94
|121>   O  7.4  11.02  13.63  #95
|122>   H  8.37  10.94  13.73  #96
|123>   H  7  11.03  14.48  #97
|124>   O  14.55  9.2  12.67  #98
|125>   H  14.61  9.6  11.82  #99
|126>   H  13.82  9.66  13.16  #100
|127>   O  8.26  6.96  12.06  #101
|128>   H  8.45  7.22  12.97  #102
|129>   H  9.07  7.2  11.55  #103
|130>   Q  0.6645  9.87$  11.33$  19.49$
|131>   Q  0.6645  8.45$  10.69$  19.83$
|132>   Q  -1.3290  9.3$  10.74$  19.84$
|133>   Q  0.6645  7.63$  8.96$  17.17$
|134>   Q  0.6645  6.95$  8.14$  18.33$
|135>   Q  -1.3290  7$  8.65$  17.65$
|136>   Q  0.6645  13.34$  2.54$  10.35$
|137>   Q  0.6645  13.82$  3.78$  11.02$
|138>   Q  -1.3290  13.74$  3.27$  10.37$
|139>   Q  0.6645  10.15$  3.45$  5.44$
|140>   Q  0.6645  9.43$  3.56$  6.81$
|141>   Q  -1.3290  9.97$  3.77$  6.21$
|142>   Q  0.6645  10.1$  1.41$  11.18$
|143>   Q  0.6645  10.64$  1.25$  9.62$
|144>   Q  -1.3290  10.07$  1.2$  10.32$
|145>   Q  0.6645  13.41$  3.67$  19.25$
|146>   Q  0.6645  13.93$  3.18$  20.48$
|147>   Q  -1.3290  14.01$  3.38$  19.72$
|148>   Q  0.6645  16.6$  6.58$  12.19$
|149>   Q  0.6645  17.65$  6.52$  11.1$
|150>   Q  -1.3290  17.35$  6.39$  11.87$
|151>   Q  0.6645  0.63$  15$  10.5$
|152>   Q  0.6645  1.08$  14.67$  11.97$
|153>   Q  -1.3290  0.61$  15.04$  11.35$
|154>   Q  0.6645  5.66$  18.49$  10.35$
|155>   Q  0.6645  5.89$  17.03$  9.85$
|156>   Q  -1.3290  5.43$  17.69$  10.17$
|157>   Q  0.6645  12.29$  18.98$  11.48$
|158>   Q  0.6645  13.34$  19.38$  10.45$
|159>   Q  -1.3290  12.57$  19.24$  10.72$
|160>   Q  0.6645  5.9$  2.95$  8.25$
|161>   Q  0.6645  4.99$  1.73$  7.93$
|162>   Q  -1.3290  5.72$  2.12$  8.09$
|163>   Q  0.6645  2.87$  14.93$  13.15$
|164>   Q  0.6645  2.03$  14.66$  14.38$
|165>   Q  -1.3290  2.37$  14.47$  13.64$
|166>   Q  0.6645  16.79$  3.11$  12.88$
|167>   Q  0.6645  16.78$  4.64$  12.62$
|168>   Q  -1.3290  16.8$  3.94$  13.08$
|169>   Q  0.6645  6.22$  4.52$  14.61$
|170>   Q  0.6645  5.53$  4.68$  13.21$
|171>   Q  -1.3290  5.96$  4.27$  13.81$
|172>   Q  0.6645  13.2$  12.86$  1.79$
|173>   Q  0.6645  13.55$  12.58$  0.2$
|174>   Q  -1.3290  13.54$  12.98$  0.99$
|175>   Q  0.6645  16.93$  10.21$  0.89$
|176>   Q  0.6645  17.24$  10.37$  2.38$
|177>   Q  -1.3290  16.98$  9.94$  1.69$
|178>   Q  0.6645  14.51$  16.14$  8.97$
|179>   Q  0.6645  14.64$  16.33$  10.45$
|180>   Q  -1.3290  14.21$  16.29$  9.72$
|181>   Q  0.6645  13.67$  15.95$  4.97$
|182>   Q  0.6645  14.87$  15.29$  4.21$
|183>   Q  -1.3290  14.36$  15.48$  4.89$
|184>   Q  0.6645  8.69$  1.53$  13.17$
|185>   Q  0.6645  9.66$  2.81$  12.94$
|186>   Q  -1.3290  9.43$  2$  13.08$
|187>   Q  0.6645  7.29$  5.5$  11.64$
|188>   Q  0.6645  6.3$  5.45$  10.39$
|189>   Q  -1.3290  6.89$  5.12$  10.96$
|190>   Q  0.6645  15.19$  10.54$  4.59$
|191>   Q  0.6645  16.68$  11.04$  4.73$
|192>   Q  -1.3290  15.92$  10.7$  4.99$
|193>   Q  0.6645  3.86$  18.64$  13.2$
|194>   Q  0.6645  3.94$  17.16$  13.3$
|195>   Q  -1.3290  3.62$  17.89$  13.47$
|196>   Q  0.6645  1.8$  4.16$  12.53$
|197>   Q  0.6645  3.11$  3.53$  11.92$
|198>   Q  -1.3290  2.62$  4.13$  12.26$
|199>   Q  0.6645  21.32$  8.58$  9.09$
|200>   Q  0.6645  20.37$  7.35$  8.89$
|201>   Q  -1.3290  20.99$  7.9$  8.68$
|202>   Q  0.6645  10.05$  12.37$  15.86$
|203>   Q  0.6645  8.71$  12.09$  16.42$
|204>   Q  -1.3290  9.52$  12.05$  16.44$
|205>   Q  0.6645  13.56$  11.62$  16.59$
|206>   Q  0.6645  12.48$  11.52$  17.67$
|207>   Q  -1.3290  12.96$  11.21$  17.03$
|208>   Q  0.6645  1.71$  10.57$  8.42$
|209>   Q  0.6645  2.64$  10.83$  7.26$
|210>   Q  -1.3290  1.99$  10.97$  7.73$
|211>   Q  0.6645  7.41$  7.62$  5.11$
|212>   Q  0.6645  6.55$  6.76$  4.06$
|213>   Q  -1.3290  6.75$  7.43$  4.58$
|214>   Q  0.6645  18.13$  13.41$  14.66$
|215>   Q  0.6645  17.77$  12.27$  15.66$
|216>   Q  -1.3290  17.94$  12.63$  14.91$
|217>   Q  0.6645  16.91$  9.12$  7.57$
|218>   Q  0.6645  15.93$  9.41$  6.55$
|219>   Q  -1.3290  16.19$  9.01$  7.23$
|220>   Q  0.6645  7.67$  15.81$  2.23$
|221>   Q  0.6645  8.34$  15.6$  0.92$
|222>   Q  -1.3290  7.91$  15.37$  1.59$
|223>   Q  0.6645  6.36$  13.91$  7.05$
|224>   Q  0.6645  5.99$  15.34$  7.58$
|225>   Q  -1.3290  5.98$  14.45$  7.56$
|226>   Q  0.6645  17.63$  17.87$  8.05$
|227>   Q  0.6645  17.53$  17.96$  6.51$
|228>   Q  -1.3290  17.24$  18.07$  7.32$
|229>   Q  0.6645  14.59$  12.74$  19.17$
|230>   Q  0.6645  14.15$  14.01$  18.26$
|231>   Q  -1.3290  14.66$  13.52$  18.77$
|232>   Q  0.6645  14.9$  3.7$  2.87$
|233>   Q  0.6645  13.92$  4.85$  3.56$
|234>   Q  -1.3290  14.66$  4.46$  3.24$
|235>   Q  0.6645  7.32$  12.17$  2.64$
|236>   Q  0.6645  8.08$  13.6$  2.43$
|237>   Q  -1.3290  7.9$  12.79$  2.78$
|238>   Q  0.6645  -0.43$  7.98$  13.49$
|239>   Q  0.6645  0.87$  8.8$  13.45$
|240>   Q  -1.3290  0.41$  8.11$  13.48$
|241>   Q  0.6645  12.35$  4.44$  17.4$
|242>   Q  0.6645  11.2$  3.68$  18.18$
|243>   Q  -1.3290  11.95$  4.1$  18.08$
|244>   Q  0.6645  11.72$  7.46$  2.56$
|245>   Q  0.6645  13.04$  7.13$  1.82$
|246>   Q  -1.3290  12.43$  7.65$  2.13$
|247>   Q  0.6645  1.38$  14.32$  8.25$
|248>   Q  0.6645  0.29$  15.49$  8.13$
|249>   Q  -1.3290  0.61$  14.7$  8.33$
|250>   Q  0.6645  10.12$  18.98$  15.46$
|251>   Q  0.6645  9.19$  18.56$  14.33$
|252>   Q  -1.3290  9.86$  18.47$  14.83$
|253>   Q  0.6645  2.3$  17.32$  10.41$
|254>   Q  0.6645  1.43$  18.6$  10.08$
|255>   Q  -1.3290  1.99$  17.98$  9.93$
|256>   Q  0.6645  13.66$  17.2$  13.14$
|257>   Q  0.6645  14.48$  15.83$  12.92$
|258>   Q  -1.3290  14.29$  16.64$  13.25$
|259>   Q  0.6645  2.64$  6.63$  16.14$
|260>   Q  0.6645  3.36$  7.28$  17.19$
|261>   Q  -1.3290  3.34$  6.79$  16.54$
|262>   Q  0.6645  5.76$  8.58$  2.93$
|263>   Q  0.6645  4.51$  8.64$  1.88$
|264>   Q  -1.3290  5.26$  8.36$  2.24$
|265>   Q  0.6645  19.57$  10.06$  12.68$
|266>   Q  0.6645  19.92$  11.6$  12.62$
|267>   Q  -1.3290  20$  10.77$  12.44$
|268>   Q  0.6645  13.57$  7.24$  16.55$
|269>   Q  0.6645  12.39$  6.62$  15.79$
|270>   Q  -1.3290  12.76$  7.17$  16.28$
|271>   Q  0.6645  11.95$  3.32$  15.36$
|272>   Q  0.6645  11.32$  4.46$  14.52$
|273>   Q  -1.3290  11.66$  4.11$  15.22$
|274>   Q  0.6645  3.7$  13.85$  8.11$
|275>   Q  0.6645  2.75$  12.67$  8.54$
|276>   Q  -1.3290  3.11$  13.46$  8.58$
|277>   Q  0.6645  14.95$  16.94$  16.66$
|278>   Q  0.6645  14.87$  16.48$  15.18$
|279>   Q  -1.3290  15.03$  16.4$  16.01$
|280>   Q  0.6645  3.62$  15.17$  11.06$
|281>   Q  0.6645  3.99$  16.65$  11.04$
|282>   Q  -1.3290  3.48$  15.99$  11.18$
|283>   Q  0.6645  21.22$  12.07$  5.51$
|284>   Q  0.6645  20.26$  11.02$  6.17$
|285>   Q  -1.3290  20.51$  11.58$  5.59$
|286>   Q  0.6645  12.43$  0.96$  14.36$
|287>   Q  0.6645  10.92$  1.46$  14.32$
|288>   Q  -1.3290  11.69$  1.25$  14.7$
|289>   Q  0.6645  3.87$  7.81$  14.91$
|290>   Q  0.6645  4.12$  7.33$  13.48$
|291>   Q  -1.3290  4.03$  7.9$  14.09$
|292>   Q  0.6645  14.81$  2.35$  14.5$
|293>   Q  0.6645  15.34$  3.68$  14.24$
|294>   Q  -1.3290  14.91$  3.13$  14.71$
|295>   Q  0.6645  17.67$  14.31$  5.8$
|296>   Q  0.6645  16.54$  14.7$  6.85$
|297>   Q  -1.3290  17.22$  14.29$  6.55$
|298>   Q  0.6645  19.26$  6.59$  6.47$
|299>   Q  0.6645  19.35$  5.16$  7.21$
|300>   Q  -1.3290  19.48$  5.77$  6.62$
|301>   Q  0.6645  18.1$  4.13$  9.76$
|302>   Q  0.6645  19.54$  4.81$  9.63$
|303>   Q  -1.3290  18.93$  4.17$  9.56$
|304>   Q  0.6645  19.69$  8.56$  0.84$
|305>   Q  0.6645  18.66$  8.47$  1.91$
|306>   Q  -1.3290  19.33$  8.22$  1.49$
|307>   Q  0.6645  2.2$  4.7$  5.19$
|308>   Q  0.6645  3.73$  4.9$  5.59$
|309>   Q  -1.3290  3.02$  5.02$  5.12$
|310>   Q  0.6645  12.42$  8.52$  19.3$
|311>   Q  0.6645  13.13$  9.4$  18.33$
|312>   Q  -1.3290  13.11$  8.91$  19.03$
|313>   Q  0.6645  19.31$  15.17$  3.58$
|314>   Q  0.6645  17.78$  15.12$  3.31$
|315>   Q  -1.3290  18.47$  15.26$  3.78$
|316>   Q  0.6645  4.78$  2.35$  5.88$
|317>   Q  0.6645  5.43$  3.62$  6.47$
|318>   Q  -1.3290  5.03$  3.16$  5.88$
|319>   Q  0.6645  16.7$  9.61$  10.16$
|320>   Q  0.6645  18.07$  10.06$  10.81$
|321>   Q  -1.3290  17.55$  9.6$  10.31$
|322>   Q  0.6645  8.05$  20.1$  12.82$
|323>   Q  0.6645  8.81$  19.59$  11.62$
|324>   Q  -1.3290  8.46$  19.53$  12.38$
|325>   Q  0.6645  4.92$  10.45$  8.33$
|326>   Q  0.6645  4.91$  9.43$  7.13$
|327>   Q  -1.3290  4.64$  10.08$  7.59$
|328>   Q  0.6645  7.92$  14.27$  16.41$
|329>   Q  0.6645  7.9$  15.56$  17.25$
|330>   Q  -1.3290  8.11$  15.09$  16.57$
|331>   Q  0.6645  3.05$  15.54$  5.14$
|332>   Q  0.6645  3.47$  14.11$  4.54$
|333>   Q  -1.3290  3.1$  14.92$  4.57$
|334>   Q  0.6645  9.7$  5.27$  12.54$
|335>   Q  0.6645  11.21$  4.76$  12.53$
|336>   Q  -1.3290  10.34$  4.73$  12.68$
|337>   Q  0.6645  10.86$  6.6$  19.89$
|338>   Q  0.6645  10.99$  5.08$  19.54$
|339>   Q  -1.3290  10.78$  5.76$  20.03$
|340>   Q  0.6645  18.92$  16.82$  12.63$
|341>   Q  0.6645  18.96$  15.55$  11.8$
|342>   Q  -1.3290  18.57$  16.2$  12.19$
|343>   Q  0.6645  10.18$  18.2$  5.86$
|344>   Q  0.6645  10.67$  18.6$  7.26$
|345>   Q  -1.3290  10.44$  18.75$  6.46$
|346>   Q  0.6645  9.76$  11.67$  -0.04$
|347>   Q  0.6645  11.12$  11.47$  0.62$
|348>   Q  -1.3290  10.41$  11.91$  0.43$
|349>   Q  0.6645  12.64$  15.32$  16.82$
|350>   Q  0.6645  14.05$  14.83$  16.42$
|351>   Q  -1.3290  13.27$  14.75$  16.79$
|352>   Q  0.6645  6.64$  11.95$  17.48$
|353>   Q  0.6645  6.13$  12.27$  16.03$
|354>   Q  -1.3290  6.69$  12.25$  16.68$
|355>   Q  0.6645  10.75$  6.88$  8.11$
|356>   Q  0.6645  9.87$  5.6$  8.53$
|357>   Q  -1.3290  10.03$  6.41$  8.34$
|358>   Q  0.6645  14.62$  7.45$  13.17$
|359>   Q  0.6645  15$  6.47$  14.3$
|360>   Q  -1.3290  14.88$  6.71$  13.51$
|361>   Q  0.6645  5.4$  5.85$  16.29$
|362>   Q  0.6645  6.64$  5.61$  16.96$
|363>   Q  -1.3290  6.11$  5.48$  16.35$
|364>   Q  0.6645  10.29$  8.89$  19.56$
|365>   Q  0.6645  10.64$  8.25$  18.3$
|366>   Q  -1.3290  10.64$  8.32$  19.09$
|367>   Q  0.6645  2.02$  6.24$  11.3$
|368>   Q  0.6645  2.04$  7.84$  11.23$
|369>   Q  -1.3290  1.92$  7.04$  10.99$
|370>   Q  0.6645  16.55$  5.95$  6.37$
|371>   Q  0.6645  16.09$  7.05$  7.14$
|372>   Q  -1.3290  16.43$  6.3$  7.08$
|373>   Q  0.6645  4.95$  13.27$  9.52$
|374>   Q  0.6645  5.21$  12.09$  10.58$
|375>   Q  -1.3290  5.21$  12.9$  10.26$
|376>   Q  0.6645  18.25$  17.05$  10.06$
|377>   Q  0.6645  18.82$  18.55$  10.19$
|378>   Q  -1.3290  18.7$  17.8$  9.84$
|379>   Q  0.6645  15.75$  17.75$  12.56$
|380>   Q  0.6645  17.16$  17.73$  11.75$
|381>   Q  -1.3290  16.41$  18.05$  12.08$
|382>   Q  0.6645  16.09$  8.1$  1.67$
|383>   Q  0.6645  15.04$  7.06$  0.86$
|384>   Q  -1.3290  15.77$  7.35$  1.26$
|385>   Q  0.6645  8.67$  9.18$  2.54$
|386>   Q  0.6645  9.01$  8.89$  0.97$
|387>   Q  -1.3290  8.83$  8.72$  1.8$
|388>   Q  0.6645  1.63$  12.56$  14$
|389>   Q  0.6645  0.9$  11.6$  15.03$
|390>   Q  -1.3290  1.48$  11.84$  14.46$
|391>   Q  0.6645  10.62$  17.52$  17.66$
|392>   Q  0.6645  9.41$  18.24$  18.25$
|393>   Q  -1.3290  10.23$  18.01$  18.21$
|394>   Q  0.6645  15.92$  6.1$  3.94$
|395>   Q  0.6645  15.58$  7.54$  4.55$
|396>   Q  -1.3290  16.08$  6.83$  4.38$
|397>   Q  0.6645  4.82$  13.69$  19.11$
|398>   Q  0.6645  5.78$  13.89$  20.47$
|399>   Q  -1.3290  5.46$  14$  19.64$
|400>   Q  0.6645  12.36$  17.44$  6.57$
|401>   Q  0.6645  13.86$  17.31$  6.29$
|402>   Q  -1.3290  13.06$  17.47$  6.09$
|403>   Q  0.6645  2.26$  10.63$  13.14$
|404>   Q  0.6645  3.11$  9.36$  13.09$
|405>   Q  -1.3290  2.68$  10$  12.76$
|406>   Q  0.6645  16.19$  3.93$  16.06$
|407>   Q  0.6645  17.7$  4.26$  15.76$
|408>   Q  -1.3290  16.99$  4.23$  16.21$
|409>   Q  0.6645  12.52$  20.28$  6.6$
|410>   Q  0.6645  12.42$  21.56$  7.35$
|411>   Q  -1.3290  12.81$  20.88$  7.08$
|412>   Q  0.6645  6.64$  14.71$  9.82$
|413>   Q  0.6645  6.97$  15.69$  10.99$
|414>   Q  -1.3290  6.96$  15.4$  10.19$
|415>   Q  0.6645  13.14$  9.99$  0.15$
|416>   Q  0.6645  12.41$  9.26$  1.21$
|417>   Q  -1.3290  12.62$  9.95$  0.77$
|418>   Q  0.6645  18.31$  15.15$  8.45$
|419>   Q  0.6645  17.74$  14.29$  9.47$
|420>   Q  -1.3290  18.07$  14.96$  9.23$
|421>   Q  0.6645  9.18$  3.04$  9.52$
|422>   Q  0.6645  8.14$  4.24$  9.71$
|423>   Q  -1.3290  8.8$  3.78$  9.3$
|424>   Q  0.6645  15.74$  7.43$  16.27$
|425>   Q  0.6645  15.87$  5.94$  16.52$
|426>   Q  -1.3290  15.42$  6.65$  16.33$
|427>   Q  0.6645  4.46$  1.8$  15.79$
|428>   Q  0.6645  5.45$  2.71$  14.91$
|429>   Q  -1.3290  5.12$  2.3$  15.6$
|430>   Q  0.6645  17.86$  15.46$  13.88$
|431>   Q  0.6645  16.91$  15.47$  15.1$
|432>   Q  -1.3290  17.64$  15.4$  14.7$
|433>   Q  0.6645  17.55$  11.73$  18.01$
|434>   Q  0.6645  16.23$  12.2$  17.89$
|435>   Q  -1.3290  16.86$  11.82$  17.61$
|436>   Q  0.6645  16.23$  4.92$  8.59$
|437>   Q  0.6645  15.62$  3.85$  9.64$
|438>   Q  -1.3290  16.23$  4.33$  9.22$
|439>   Q  0.6645  9.23$  6.93$  6.69$
|440>   Q  0.6645  9.92$  5.82$  6.02$
|441>   Q  -1.3290  9.47$  6.5$  6.02$
|442>   Q  0.6645  5.3$  13.06$  5.22$
|443>   Q  0.6645  4.62$  11.68$  5.08$
|444>   Q  -1.3290  4.6$  12.53$  5.13$
|445>   Q  0.6645  10.36$  5.23$  1.68$
|446>   Q  0.6645  10.48$  4.94$  0.18$
|447>   Q  -1.3290  10.59$  4.78$  1$
|448>   Q  0.6645  4.22$  12.03$  15.04$
|449>   Q  0.6645  4.73$  13.5$  14.47$
|450>   Q  -1.3290  4.77$  12.65$  14.75$
|451>   Q  0.6645  5.01$  9.73$  16.83$
|452>   Q  0.6645  4.43$  9.68$  15.45$
|453>   Q  -1.3290  4.43$  9.91$  16.24$
|454>   Q  0.6645  15.32$  11.08$  20.83$
|455>   Q  0.6645  14.29$  10.58$  19.86$
|456>   Q  -1.3290  14.55$  11$  20.54$
|457>   Q  0.6645  -0.22$  10.43$  11.01$
|458>   Q  0.6645  -0.38$  11.02$  9.58$
|459>   Q  -1.3290  -0.07$  10.49$  10.16$
|460>   Q  0.6645  4.86$  6.41$  11.4$
|461>   Q  0.6645  3.95$  5.45$  12.22$
|462>   Q  -1.3290  4.58$  6$  12.08$
|463>   Q  0.6645  5.23$  11.18$  1.25$
|464>   Q  0.6645  5.03$  11.47$  2.76$
|465>   Q  -1.3290  5.42$  11.54$  1.99$
|466>   Q  0.6645  18.83$  14.43$  1.4$
|467>   Q  0.6645  17.29$  14.47$  1.32$
|468>   Q  -1.3290  18.02$  14.13$  1.5$
|469>   Q  0.6645  7.34$  2.83$  16.92$
|470>   Q  0.6645  8.39$  2.71$  15.77$
|471>   Q  -1.3290  8.12$  2.87$  16.57$
|472>   Q  0.6645  8.08$  16.87$  3.98$
|473>   Q  0.6645  7.03$  17.71$  3.19$
|474>   Q  -1.3290  7.31$  17.05$  3.65$
|475>   Q  0.6645  2.17$  6.98$  8.62$
|476>   Q  0.6645  1.47$  7.39$  7.42$
|477>   Q  -1.3290  2.13$  7.12$  7.81$
|478>   Q  0.6645  2.7$  17.58$  6.62$
|479>   Q  0.6645  3.02$  16.81$  7.94$
|480>   Q  -1.3290  3.05$  16.97$  7.11$
|481>   Q  0.6645  14.43$  18.69$  3.51$
|482>   Q  0.6645  13.84$  18.98$  4.91$
|483>   Q  -1.3290  14.09$  19.15$  4.13$
|484>   Q  0.6645  18$  12.56$  3.87$
|485>   Q  0.6645  19.09$  11.48$  4.34$
|486>   Q  -1.3290  18.36$  11.76$  3.92$
|487>   Q  0.6645  7.06$  15.27$  19.18$
|488>   Q  0.6645  7.27$  16.75$  18.84$
|489>   Q  -1.3290  7.53$  15.98$  19.02$
|490>   Q  0.6645  18.02$  11.84$  20.95$
|491>   Q  0.6645  17.38$  12.41$  22.15$
|492>   Q  -1.3290  17.42$  11.91$  21.5$
|493>   Q  0.6645  16.06$  3.32$  6.52$
|494>   Q  0.6645  15.29$  3.97$  5.34$
|495>   Q  -1.3290  15.37$  3.55$  6.1$
|496>   Q  0.6645  6.9$  2.01$  10.33$
|497>   Q  0.6645  6.52$  3.28$  11.33$
|498>   Q  -1.3290  6.49$  2.47$  10.96$
|499>   Q  0.6645  1.74$  11.99$  5.84$
|500>   Q  0.6645  1.41$  13.48$  5.35$
|501>   Q  -1.3290  1.36$  12.62$  5.37$
|502>   Q  0.6645  16.76$  7.93$  19.61$
|503>   Q  0.6645  15.37$  8.3$  19.09$
|504>   Q  -1.3290  16.22$  8.43$  19.16$
|505>   Q  0.6645  2.33$  8.6$  5.14$
|506>   Q  0.6645  2.79$  7.32$  4.45$
|507>   Q  -1.3290  2.77$  8.15$  4.57$
|508>   Q  0.6645  5.67$  4.52$  4.15$
|509>   Q  0.6645  4.81$  5.67$  3.51$
|510>   Q  -1.3290  5.52$  5.22$  3.66$
|511>   Q  0.6645  12.95$  19.1$  13.9$
|512>   Q  0.6645  11.5$  18.79$  13.54$
|513>   Q  -1.3290  12.35$  18.74$  13.41$
|514>   Q  0.6645  9.72$  6.58$  4.15$
|515>   Q  0.6645  9.8$  7.29$  2.9$
|516>   Q  -1.3290  10.1$  6.76$  3.43$
|517>   Q  0.6645  4.32$  7.5$  9.38$
|518>   Q  0.6645  5.85$  7.41$  9.51$
|519>   Q  -1.3290  5.04$  7.21$  9.68$
|520>   Q  0.6645  17.68$  9.32$  15.96$
|521>   Q  0.6645  16.56$  9.91$  16.67$
|522>   Q  -1.3290  16.88$  9.38$  16.14$
|523>   Q  0.6645  11.73$  17.62$  9.38$
|524>   Q  0.6645  10.74$  16.68$  8.61$
|525>   Q  -1.3290  11.28$  17.38$  8.73$
|526>   Q  0.6645  17.54$  12.85$  7.92$
|527>   Q  0.6645  17.76$  11.39$  8.58$
|528>   Q  -1.3290  17.52$  12.22$  8.56$
|529>   Q  0.6645  5.04$  16.02$  16.71$
|530>   Q  0.6645  5.1$  15.47$  18.26$
|531>   Q  -1.3290  4.86$  15.94$  17.56$
|532>   Q  0.6645  10.65$  16.8$  15.71$
|533>   Q  0.6645  10.19$  15.59$  16.47$
|534>   Q  -1.3290  10.77$  16.17$  16.24$
|535>   Q  0.6645  5.86$  15.03$  13.32$
|536>   Q  0.6645  5.5$  16.03$  14.45$
|537>   Q  -1.3290  5.38$  15.37$  13.93$
|538>   Q  0.6645  12.29$  4.68$  5.48$
|539>   Q  0.6645  11.61$  5.5$  4.32$
|540>   Q  -1.3290  12.26$  5.21$  4.8$
|541>   Q  0.6645  20.17$  10.15$  15.73$
|542>   Q  0.6645  19.95$  8.7$  16.14$
|543>   Q  -1.3290  19.72$  9.46$  15.81$
|544>   Q  0.6645  19.55$  7.44$  4.45$
|545>   Q  0.6645  17.95$  7.53$  4.53$
|546>   Q  -1.3290  18.8$  7.71$  4.72$
|547>   Q  0.6645  10.34$  15.03$  9.31$
|548>   Q  0.6645  8.74$  15.28$  9.48$
|549>   Q  -1.3290  9.52$  15.23$  9.08$
|550>   Q  0.6645  11.44$  12.32$  3.52$
|551>   Q  0.6645  10.42$  13.04$  2.58$
|552>   Q  -1.3290  11.02$  12.99$  3.19$
|553>   Q  0.6645  9.89$  20.75$  9.95$
|554>   Q  0.6645  10.52$  19.24$  10.1$
|555>   Q  -1.3290  9.94$  19.86$  10.11$
|556>   Q  0.6645  7.65$  6.65$  15.05$
|557>   Q  0.6645  8.91$  5.94$  15.14$
|558>   Q  -1.3290  8.44$  6.57$  14.89$
|559>   Q  0.6645  5.59$  7.41$  6.12$
|560>   Q  0.6645  4.18$  7.31$  6.64$
|561>   Q  -1.3290  5$  7.36$  6.7$
|562>   Q  0.6645  15.79$  12.15$  14.66$
|563>   Q  0.6645  15.47$  10.69$  15.15$
|564>   Q  -1.3290  15.3$  11.46$  14.84$
|565>   Q  0.6645  13.49$  4.99$  0.26$
|566>   Q  0.6645  12.39$  6.05$  0.36$
|567>   Q  -1.3290  13.19$  5.76$  0.41$
|568>   Q  0.6645  7.23$  18.7$  7.64$
|569>   Q  0.6645  8.27$  19.55$  8.39$
|570>   Q  -1.3290  7.49$  19.34$  8.14$
|571>   Q  0.6645  10.65$  15.2$  21.16$
|572>   Q  0.6645  11.01$  13.8$  21.57$
|573>   Q  -1.3290  11.04$  14.47$  21.08$
|574>   Q  0.6645  17.79$  9.73$  19.31$
|575>   Q  0.6645  18.94$  10.15$  18.3$
|576>   Q  -1.3290  18.47$  10.15$  19.02$
|577>   Q  0.6645  21.03$  11.27$  2.1$
|578>   Q  0.6645  19.65$  11.84$  2.49$
|579>   Q  -1.3290  20.34$  11.71$  1.96$
|580>   Q  0.6645  11.69$  14.7$  4.01$
|581>   Q  0.6645  11.78$  15.83$  2.98$
|582>   Q  -1.3290  11.7$  15.51$  3.77$
|583>   Q  0.6645  20.52$  14.13$  12.01$
|584>   Q  0.6645  19.81$  13.07$  11.35$
|585>   Q  -1.3290  19.97$  13.53$  11.98$
|586>   Q  0.6645  15.94$  16.8$  7.33$
|587>   Q  0.6645  15$  15.7$  6.54$
|588>   Q  -1.3290  15.44$  16.12$  7.21$
|589>   Q  0.6645  6.81$  7.42$  20.12$
|590>   Q  0.6645  5.37$  8.07$  20.24$
|591>   Q  -1.3290  6.22$  8.03$  20.32$
|592>   Q  0.6645  16.59$  14.98$  18.32$
|593>   Q  0.6645  17.77$  15.3$  19.18$
|594>   Q  -1.3290  17.36$  15.27$  18.47$
|595>   Q  0.6645  8.06$  5.47$  19.45$
|596>   Q  0.6645  8.84$  6.63$  18.89$
|597>   Q  -1.3290  8.16$  6.15$  19$
|598>   Q  0.6645  15.85$  19.7$  8.02$
|599>   Q  0.6645  14.54$  20.54$  7.98$
|600>   Q  -1.3290  15.38$  20.41$  8.14$
|601>   Q  0.6645  12.1$  2.57$  7.96$
|602>   Q  0.6645  10.97$  1.77$  7.38$
|603>   Q  -1.3290  11.62$  1.89$  7.91$
|604>   Q  0.6645  15.39$  16.11$  1.82$
|605>   Q  0.6645  14.6$  14.77$  1.87$
|606>   Q  -1.3290  15.25$  15.28$  2.05$
|607>   Q  0.6645  4.23$  4.46$  8.04$
|608>   Q  0.6645  5.24$  5.62$  7.85$
|609>   Q  -1.3290  5.01$  4.83$  7.95$
|610>   Q  0.6645  9.26$  2.79$  18.19$
|611>   Q  0.6645  9.2$  3.01$  19.7$
|612>   Q  -1.3290  9.57$  2.83$  19$
|613>   Q  0.6645  13.82$  5.21$  12.97$
|614>   Q  0.6645  13.34$  3.88$  13.56$
|615>   Q  -1.3290  13.35$  4.5$  12.98$
|616>   Q  0.6645  6.05$  17.91$  15.67$
|617>   Q  0.6645  7.08$  16.56$  15.57$
|618>   Q  -1.3290  6.45$  17.14$  15.4$
|619>   Q  0.6645  8.02$  13.33$  6.13$
|620>   Q  0.6645  7.64$  13.21$  4.68$
|621>   Q  -1.3290  7.45$  13.2$  5.48$
|622>   Q  0.6645  8.03$  6.66$  1.68$
|623>   Q  0.6645  7.2$  5.61$  2.45$
|624>   Q  -1.3290  7.76$  5.9$  1.84$
|625>   Q  0.6645  19.57$  9.05$  7.77$
|626>   Q  0.6645  19.04$  9.17$  6.31$
|627>   Q  -1.3290  19.25$  9.46$  7.07$
|628>   Q  0.6645  21.03$  13.07$  8.9$
|629>   Q  0.6645  19.5$  12.78$  8.77$
|630>   Q  -1.3290  20.31$  12.67$  9.07$
|631>   Q  0.6645  11.26$  13.39$  19.26$
|632>   Q  0.6645  10.53$  12.66$  18.07$
|633>   Q  -1.3290  11.04$  12.73$  18.74$
|634>   Q  0.6645  5.75$  11.28$  19.83$
|635>   Q  0.6645  6.27$  10.14$  19.37$
|636>   Q  -1.3290  6.29$  10.9$  19.39$
|637>   Q  0.6645  2.82$  10.2$  17.52$
|638>   Q  0.6645  2.21$  11.35$  18.47$
|639>   Q  -1.3290  2.23$  10.66$  17.97$
|640>   Q  0.6645  4.41$  9.48$  4.66$
|641>   Q  0.6645  5.86$  9.49$  4.89$
|642>   Q  -1.3290  5.15$  9.82$  4.64$
|643>   Q  0.6645  19.01$  8.46$  14$
|644>   Q  0.6645  18.57$  7.47$  12.75$
|645>   Q  -1.3290  19.11$  7.98$  13.25$
|646>   Q  0.6645  13.24$  4.31$  8.6$
|647>   Q  0.6645  13.74$  4.24$  7.04$
|648>   Q  -1.3290  13.18$  4.35$  7.7$
|649>   Q  0.6645  5.35$  17.34$  6.71$
|650>   Q  0.6645  6.59$  17.04$  5.81$
|651>   Q  -1.3290  6.18$  17.21$  6.53$
|652>   Q  0.6645  18.09$  7.81$  9.33$
|653>   Q  0.6645  17.93$  6.5$  8.61$
|654>   Q  -1.3290  18.33$  7.05$  9.1$
|655>   Q  0.6645  13.52$  0.79$  5.57$
|656>   Q  0.6645  14.16$  2.19$  5.77$
|657>   Q  -1.3290  13.58$  1.63$  5.52$
|658>   Q  0.6645  14.28$  14.97$  20.22$
|659>   Q  0.6645  12.79$  15.09$  20.57$
|660>   Q  -1.3290  13.61$  15.35$  20.52$
|661>   Q  0.6645  10.35$  16.34$  4.77$
|662>   Q  0.6645  9.32$  15.96$  5.7$
|663>   Q  -1.3290  9.71$  16.52$  5.23$
|664> *
|665> 
|666>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.480000   10.260000   11.960000
  H     11.590000   10.340000   11.930000
  H     10.190000    9.220000   11.670000
  C      9.880000   11.360000   11.060000
  H      8.820000   11.430000   11.220000
  H     10.140000   12.410000   11.340000
  C     10.180000   11.050000    9.580000
  H      9.690000   11.930000    8.970000
  H      9.780000   10.080000    9.310000
  C     11.680000   11.020000    9.330000
  H     12.290000   10.560000   10.080000
  H     12.080000   12.030000    9.200000
  O     11.920000   10.340000    8.040000
  H     12.820000   10.450000    7.720000
  O     10.080000   10.450000   13.320000
  H     10.810000   10.080000   13.910000
  O     13.290000    7.550000   10.330000
  H     13.650000    8.380000   10.610000
  H     13.130000    7.620000    9.370000
  O     11.600000    9.740000    5.110000
  H     11.470000   10.250000    5.930000
  H     10.740000    9.940000    4.720000
  O      9.830000   14.670000   12.990000
  H      9.280000   15.430000   13.070000
  H      9.140000   14.090000   12.670000
  O     14.970000   12.590000   10.470000
  H     15.670000   12.240000   11.040000
  H     14.230000   12.630000   11.130000
  O      7.040000    9.290000   11.290000
  H      7.160000    8.400000   11.650000
  H      7.240000    9.830000   12.070000
  O     13.390000   12.400000   12.710000
  H     13.830000   12.080000   13.500000
  H     12.680000   12.720000   13.250000
  O     13.650000    7.760000    4.870000
  H     13.250000    6.890000    4.760000
  H     13.020000    8.390000    4.540000
  O     12.460000   13.300000    6.220000
  H     12.940000   13.800000    5.540000
  H     13.010000   13.080000    6.930000
  O     14.640000   11.860000    7.410000
  H     15.030000   11.540000    6.600000
  H     15.410000   12.120000    8.010000
  O      7.770000    8.440000    8.570000
  H      7.530000    8.830000    9.450000
  H      8.380000    7.690000    8.880000
  O     12.690000    7.170000    7.740000
  H     12.690000    7.650000    6.890000
  H     12.860000    6.260000    7.450000
  O      7.960000   16.640000   12.850000
  H      8.110000   17.550000   12.460000
  H      7.370000   16.780000   13.550000
  O      7.770000    9.940000    6.130000
  H      7.820000   10.860000    6.330000
  H      7.970000    9.510000    7.000000
  O     13.420000   11.110000    3.530000
  H     12.830000   10.510000    3.980000
  H     13.320000   10.870000    2.640000
  O     14.940000    9.970000    9.700000
  H     15.080000    9.600000    8.830000
  H     14.620000   10.910000    9.540000
  O     17.050000   10.860000   12.750000
  H     17.410000   11.470000   13.400000
  H     16.280000   10.410000   13.110000
  O     10.740000    7.550000   10.790000
  H     10.590000    7.030000    9.980000
  H     11.720000    7.500000   10.930000
  O      9.330000   10.430000    3.850000
  H      9.270000   11.350000    3.570000
  H      8.680000   10.340000    4.560000
  O      9.610000   13.410000    6.940000
  H     10.530000   13.170000    6.780000
  H      9.620000   14.070000    7.670000
  O     11.550000   14.610000   10.140000
  H     12.340000   15.120000    9.980000
  H     11.680000   14.490000   11.130000
  O      4.610000   10.320000   10.460000
  H      3.890000   10.350000   11.090000
  H      5.230000    9.800000   10.910000
  O     12.500000    9.490000   14.500000
  H     12.480000   10.090000   15.280000
  H     12.330000    8.680000   15.020000
  O      9.390000    8.740000   16.440000
  H      9.640000    9.700000   16.250000
  H      9.210000    8.210000   15.640000
  O      7.080000   13.740000   12.530000
  H      7.090000   12.920000   13.090000
  H      6.560000   13.330000   11.820000
  O     15.740000   15.100000   11.320000
  H     15.700000   14.240000   10.860000
  H     16.640000   15.360000   11.400000
  O     11.580000   13.260000   14.660000
  H     12.090000   13.690000   15.350000
  H     11.080000   14.040000   14.400000
  O      7.400000   11.020000   13.630000
  H      8.370000   10.940000   13.730000
  H      7.000000   11.030000   14.480000
  O     14.550000    9.200000   12.670000
  H     14.610000    9.600000   11.820000
  H     13.820000    9.660000   13.160000
  O      8.260000    6.960000   12.060000
  H      8.450000    7.220000   12.970000
  H      9.070000    7.200000   11.550000
  Q      9.870000   11.330000   19.490000
  Q      8.450000   10.690000   19.830000
  Q      9.300000   10.740000   19.840000
  Q      7.630000    8.960000   17.170000
  Q      6.950000    8.140000   18.330000
  Q      7.000000    8.650000   17.650000
  Q     13.340000    2.540000   10.350000
  Q     13.820000    3.780000   11.020000
  Q     13.740000    3.270000   10.370000
  Q     10.150000    3.450000    5.440000
  Q      9.430000    3.560000    6.810000
  Q      9.970000    3.770000    6.210000
  Q     10.100000    1.410000   11.180000
  Q     10.640000    1.250000    9.620000
  Q     10.070000    1.200000   10.320000
  Q     13.410000    3.670000   19.250000
  Q     13.930000    3.180000   20.480000
  Q     14.010000    3.380000   19.720000
  Q     16.600000    6.580000   12.190000
  Q     17.650000    6.520000   11.100000
  Q     17.350000    6.390000   11.870000
  Q      0.630000   15.000000   10.500000
  Q      1.080000   14.670000   11.970000
  Q      0.610000   15.040000   11.350000
  Q      5.660000   18.490000   10.350000
  Q      5.890000   17.030000    9.850000
  Q      5.430000   17.690000   10.170000
  Q     12.290000   18.980000   11.480000
  Q     13.340000   19.380000   10.450000
  Q     12.570000   19.240000   10.720000
  Q      5.900000    2.950000    8.250000
  Q      4.990000    1.730000    7.930000
  Q      5.720000    2.120000    8.090000
  Q      2.870000   14.930000   13.150000
  Q      2.030000   14.660000   14.380000
  Q      2.370000   14.470000   13.640000
  Q     16.790000    3.110000   12.880000
  Q     16.780000    4.640000   12.620000
  Q     16.800000    3.940000   13.080000
  Q      6.220000    4.520000   14.610000
  Q      5.530000    4.680000   13.210000
  Q      5.960000    4.270000   13.810000
  Q     13.200000   12.860000    1.790000
  Q     13.550000   12.580000    0.200000
  Q     13.540000   12.980000    0.990000
  Q     16.930000   10.210000    0.890000
  Q     17.240000   10.370000    2.380000
  Q     16.980000    9.940000    1.690000
  Q     14.510000   16.140000    8.970000
  Q     14.640000   16.330000   10.450000
  Q     14.210000   16.290000    9.720000
  Q     13.670000   15.950000    4.970000
  Q     14.870000   15.290000    4.210000
  Q     14.360000   15.480000    4.890000
  Q      8.690000    1.530000   13.170000
  Q      9.660000    2.810000   12.940000
  Q      9.430000    2.000000   13.080000
  Q      7.290000    5.500000   11.640000
  Q      6.300000    5.450000   10.390000
  Q      6.890000    5.120000   10.960000
  Q     15.190000   10.540000    4.590000
  Q     16.680000   11.040000    4.730000
  Q     15.920000   10.700000    4.990000
  Q      3.860000   18.640000   13.200000
  Q      3.940000   17.160000   13.300000
  Q      3.620000   17.890000   13.470000
  Q      1.800000    4.160000   12.530000
  Q      3.110000    3.530000   11.920000
  Q      2.620000    4.130000   12.260000
  Q     21.320000    8.580000    9.090000
  Q     20.370000    7.350000    8.890000
  Q     20.990000    7.900000    8.680000
  Q     10.050000   12.370000   15.860000
  Q      8.710000   12.090000   16.420000
  Q      9.520000   12.050000   16.440000
  Q     13.560000   11.620000   16.590000
  Q     12.480000   11.520000   17.670000
  Q     12.960000   11.210000   17.030000
  Q      1.710000   10.570000    8.420000
  Q      2.640000   10.830000    7.260000
  Q      1.990000   10.970000    7.730000
  Q      7.410000    7.620000    5.110000
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  Q      4.410000    9.480000    4.660000
  Q      5.860000    9.490000    4.890000
  Q      5.150000    9.820000    4.640000
  Q     19.010000    8.460000   14.000000
  Q     18.570000    7.470000   12.750000
  Q     19.110000    7.980000   13.250000
  Q     13.240000    4.310000    8.600000
  Q     13.740000    4.240000    7.040000
  Q     13.180000    4.350000    7.700000
  Q      5.350000   17.340000    6.710000
  Q      6.590000   17.040000    5.810000
  Q      6.180000   17.210000    6.530000
  Q     18.090000    7.810000    9.330000
  Q     17.930000    6.500000    8.610000
  Q     18.330000    7.050000    9.100000
  Q     13.520000    0.790000    5.570000
  Q     14.160000    2.190000    5.770000
  Q     13.580000    1.630000    5.520000
  Q     14.280000   14.970000   20.220000
  Q     12.790000   15.090000   20.570000
  Q     13.610000   15.350000   20.520000
  Q     10.350000   16.340000    4.770000
  Q      9.320000   15.960000    5.700000
  Q      9.710000   16.520000    5.230000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.804330   19.388590   22.601125
   1 H     1.0000    0     1.008   21.901926   19.539768   22.544433
   2 H     1.0000    0     1.008   19.256309   17.423275   22.053104
   3 C     6.0000    0    12.011   18.670494   21.467289   20.900371
   4 H     1.0000    0     1.008   16.667385   21.599570   21.202727
   5 H     1.0000    0     1.008   19.161823   23.451501   21.429494
   6 C     6.0000    0    12.011   19.237412   20.881474   18.103576
   7 H     1.0000    0     1.008   18.311446   22.544433   16.950843
   8 H     1.0000    0     1.008   18.481522   19.048439   17.593350
   9 C     6.0000    0    12.011   22.072001   20.824782   17.631145
  10 H     1.0000    0     1.008   23.224734   19.955508   19.048439
  11 H     1.0000    0     1.008   22.827892   22.733405   17.385480
  12 O     8.0000    0    15.999   22.525536   19.539768   15.193398
  13 H     1.0000    0     1.008   24.226289   19.747638   14.588686
  14 O     8.0000    0    15.999   19.048439   19.747638   25.171152
  15 H     1.0000    0     1.008   20.427940   19.048439   26.286091
  16 O     8.0000    0    15.999   25.114460   14.267432   19.520871
  17 H     1.0000    0     1.008   25.794762   15.835905   20.049994
  18 H     1.0000    0     1.008   24.812104   14.399713   17.706734
  19 O     8.0000    0    15.999   21.920823   18.405933    9.656501
  20 H     1.0000    0     1.008   21.675159   19.369693   11.206076
  21 H     1.0000    0     1.008   20.295659   18.783878    8.919507
  22 O     8.0000    0    15.999   18.576008   27.722282   24.547542
  23 H     1.0000    0     1.008   17.536659   29.158474   24.698721
  24 H     1.0000    0     1.008   17.272097   26.626241   23.942830
  25 O     8.0000    0    15.999   28.289200   23.791652   19.785433
  26 H     1.0000    0     1.008   29.612009   23.130248   20.862577
  27 H     1.0000    0     1.008   26.890803   23.867241   21.032652
  28 O     8.0000    0    15.999   13.303672   17.555556   21.335008
  29 H     1.0000    0     1.008   13.530439   15.873700   22.015309
  30 H     1.0000    0     1.008   13.681617   18.576008   22.808994
  31 O     8.0000    0    15.999   25.303433   23.432604   24.018419
  32 H     1.0000    0     1.008   26.134912   22.827892   25.511303
  33 H     1.0000    0     1.008   23.961727   24.037316   25.038871
  34 O     8.0000    0    15.999   25.794762   14.664275    9.202966
  35 H     1.0000    0     1.008   25.038871   13.020213    8.995096
  36 H     1.0000    0     1.008   24.604234   15.854802    8.579357
  37 O     8.0000    0    15.999   23.545988   25.133358   11.754097
  38 H     1.0000    0     1.008   24.453056   26.078221   10.469083
  39 H     1.0000    0     1.008   24.585337   24.717618   13.095802
  40 O     8.0000    0    15.999   27.665591   22.412152   14.002871
  41 H     1.0000    0     1.008   28.402584   21.807440   12.472192
  42 H     1.0000    0     1.008   29.120680   22.903481   15.136706
  43 O     8.0000    0    15.999   14.683172   15.949289   16.194953
  44 H     1.0000    0     1.008   14.229638   16.686282   17.857912
  45 H     1.0000    0     1.008   15.835905   14.531994   16.780768
  46 O     8.0000    0    15.999   23.980625   13.549336   14.626480
  47 H     1.0000    0     1.008   23.980625   14.456405   13.020213
  48 H     1.0000    0     1.008   24.301878   11.829686   14.078460
  49 O     8.0000    0    15.999   15.042220   31.445043   24.282981
  50 H     1.0000    0     1.008   15.325679   33.164694   23.545988
  51 H     1.0000    0     1.008   13.927282   31.709605   25.605789
  52 O     8.0000    0    15.999   14.683172   18.783878   11.584021
  53 H     1.0000    0     1.008   14.777658   20.522426   11.961966
  54 H     1.0000    0     1.008   15.061117   17.971296   13.228083
  55 O     8.0000    0    15.999   25.360125   20.994857    6.670733
  56 H     1.0000    0     1.008   24.245186   19.861022    7.521110
  57 H     1.0000    0     1.008   25.171152   20.541323    4.988877
  58 O     8.0000    0    15.999   28.232508   18.840570   18.330343
  59 H     1.0000    0     1.008   28.497070   18.141371   16.686282
  60 H     1.0000    0     1.008   27.627796   20.616912   18.027987
  61 O     8.0000    0    15.999   32.219831   20.522426   24.094008
  62 H     1.0000    0     1.008   32.900132   21.675159   25.322330
  63 H     1.0000    0     1.008   30.764741   19.672049   24.774310
  64 O     8.0000    0    15.999   20.295659   14.267432   20.390145
  65 H     1.0000    0     1.008   20.012200   13.284775   18.859467
  66 H     1.0000    0     1.008   22.147590   14.172946   20.654707
  67 O     8.0000    0    15.999   17.631145   19.709844    7.275446
  68 H     1.0000    0     1.008   17.517761   21.448392    6.746322
  69 H     1.0000    0     1.008   16.402823   19.539768    8.617151
  70 O     8.0000    0    15.999   18.160268   25.341227   13.114699
  71 H     1.0000    0     1.008   19.898816   24.887693   12.812343
  72 H     1.0000    0     1.008   18.179165   26.588447   14.494199
  73 O     8.0000    0    15.999   21.826337   27.608899   19.161823
  74 H     1.0000    0     1.008   23.319220   28.572659   18.859467
  75 H     1.0000    0     1.008   22.072001   27.382132   21.032652
  76 O     8.0000    0    15.999    8.711637   19.501974   19.766535
  77 H     1.0000    0     1.008    7.351035   19.558665   20.957063
  78 H     1.0000    0     1.008    9.883268   18.519316   20.616912
  79 O     8.0000    0    15.999   23.621577   17.933501   27.401029
  80 H     1.0000    0     1.008   23.583782   19.067337   28.875015
  81 H     1.0000    0     1.008   23.300323   16.402823   28.383687
  82 O     8.0000    0    15.999   17.744528   16.516206   31.067098
  83 H     1.0000    0     1.008   18.216960   18.330343   30.708050
  84 H     1.0000    0     1.008   17.404378   15.514652   29.555317
  85 O     8.0000    0    15.999   13.379261   25.964837   23.678268
  86 H     1.0000    0     1.008   13.398158   24.415262   24.736515
  87 H     1.0000    0     1.008   12.396603   25.190049   22.336563
  88 O     8.0000    0    15.999   29.744289   28.534865   21.391700
  89 H     1.0000    0     1.008   29.668700   26.909700   20.522426
  90 H     1.0000    0     1.008   31.445043   29.026193   21.542878
  91 O     8.0000    0    15.999   21.883029   25.057769   27.703385
  92 H     1.0000    0     1.008   22.846789   25.870351   29.007296
  93 H     1.0000    0     1.008   20.938166   26.531755   27.212056
  94 O     8.0000    0    15.999   13.983973   20.824782   25.756967
  95 H     1.0000    0     1.008   15.817008   20.673604   25.945940
  96 H     1.0000    0     1.008   13.228083   20.843679   27.363234
  97 O     8.0000    0    15.999   27.495515   17.385480   23.942830
  98 H     1.0000    0     1.008   27.608899   18.141371   22.336563
  99 H     1.0000    0     1.008   26.116015   18.254754   24.868796
 100 O     8.0000    0    15.999   15.609138   13.152494   22.790097
 101 H     1.0000    0     1.008   15.968186   13.643823   24.509748
 102 H     1.0000    0     1.008   17.139816   13.606028   21.826337
 103 Q     0.6645    0     0.000   18.651597   21.410597   36.830762
 104 Q     0.6645    0     0.000   15.968186   20.201172   37.473269
 105 Q    -1.3290    0     0.000   17.574453   20.295659   37.492166
 106 Q     0.6645    0     0.000   14.418610   16.931946   32.446598
 107 Q     0.6645    0     0.000   13.133597   15.382371   34.638680
 108 Q    -1.3290    0     0.000   13.228083   16.346131   33.353666
 109 Q     0.6645    0     0.000   25.208947    4.799904   19.558665
 110 Q     0.6645    0     0.000   26.116015    7.143165   20.824782
 111 Q    -1.3290    0     0.000   25.964837    6.179404   19.596460
 112 Q     0.6645    0     0.000   19.180720    6.519555   10.280110
 113 Q     0.6645    0     0.000   17.820117    6.727425   12.869035
 114 Q    -1.3290    0     0.000   18.840570    7.124268   11.735199
 115 Q     0.6645    0     0.000   19.086234    2.664514   21.127138
 116 Q     0.6645    0     0.000   20.106686    2.362158   18.179165
 117 Q    -1.3290    0     0.000   19.029542    2.267671   19.501974
 118 Q     0.6645    0     0.000   25.341227    6.935295   36.377228
 119 Q     0.6645    0     0.000   26.323885    6.009329   38.701591
 120 Q    -1.3290    0     0.000   26.475063    6.387274   37.265399
 121 Q     0.6645    0     0.000   31.369454   12.434398   23.035762
 122 Q     0.6645    0     0.000   33.353666   12.321014   20.975960
 123 Q    -1.3290    0     0.000   32.786748   12.075350   22.431049
 124 Q     0.6645    0     0.000    1.190527   28.345892   19.842124
 125 Q     0.6645    0     0.000    2.040904   27.722282   22.620022
 126 Q    -1.3290    0     0.000    1.152733   28.421481   21.448392
 127 Q     0.6645    0     0.000   10.695850   34.941036   19.558665
 128 Q     0.6645    0     0.000   11.130487   32.182036   18.613802
 129 Q    -1.3290    0     0.000   10.261213   33.429255   19.218515
 130 Q     0.6645    0     0.000   23.224734   35.867002   21.694056
 131 Q     0.6645    0     0.000   25.208947   36.622892   19.747638
 132 Q    -1.3290    0     0.000   23.753858   36.358331   20.257864
 133 Q     0.6645    0     0.000   11.149384    5.574692   15.590241
 134 Q     0.6645    0     0.000    9.429733    3.269226   14.985528
 135 Q    -1.3290    0     0.000   10.809233    4.006219   15.287884
 136 Q     0.6645    0     0.000    5.423514   28.213611   24.849899
 137 Q     0.6645    0     0.000    3.836144   27.703385   27.174262
 138 Q    -1.3290    0     0.000    4.478651   27.344337   25.775864
 139 Q     0.6645    0     0.000   31.728502    5.877048   24.339673
 140 Q     0.6645    0     0.000   31.709605    8.768329   23.848344
 141 Q    -1.3290    0     0.000   31.747399    7.445521   24.717618
 142 Q     0.6645    0     0.000   11.754097    8.541562   27.608899
 143 Q     0.6645    0     0.000   10.450186    8.843918   24.963282
 144 Q    -1.3290    0     0.000   11.262768    8.069131   26.097118
 145 Q     0.6645    0     0.000   24.944385   24.301878    3.382610
 146 Q     0.6645    0     0.000   25.605789   23.772755    0.377945
 147 Q    -1.3290    0     0.000   25.586892   24.528645    1.870829
 148 Q     0.6645    0     0.000   31.993063   19.294104    1.681856
 149 Q     0.6645    0     0.000   32.578879   19.596460    4.497548
 150 Q    -1.3290    0     0.000   32.087550   18.783878    3.193637
 151 Q     0.6645    0     0.000   27.419926   30.500180   16.950843
 152 Q     0.6645    0     0.000   27.665591   30.859228   19.747638
 153 Q    -1.3290    0     0.000   26.853008   30.783639   18.368138
 154 Q     0.6645    0     0.000   25.832556   30.141132    9.391939
 155 Q     0.6645    0     0.000   28.100228   28.893913    7.955747
 156 Q    -1.3290    0     0.000   27.136467   29.252961    9.240761
 157 Q     0.6645    0     0.000   16.421720    2.891281   24.887693
 158 Q     0.6645    0     0.000   18.254754    5.310130   24.453056
 159 Q    -1.3290    0     0.000   17.820117    3.779452   24.717618
 160 Q     0.6645    0     0.000   13.776104   10.393494   21.996412
 161 Q     0.6645    0     0.000   11.905275   10.299007   19.634255
 162 Q    -1.3290    0     0.000   13.020213    9.675398   20.711398
 163 Q     0.6645    0     0.000   28.704940   19.917713    8.673843
 164 Q     0.6645    0     0.000   31.520632   20.862577    8.938405
 165 Q    -1.3290    0     0.000   30.084440   20.220070    9.429733
 166 Q     0.6645    0     0.000    7.294343   35.224495   24.944385
 167 Q     0.6645    0     0.000    7.445521   32.427700   25.133358
 168 Q    -1.3290    0     0.000    6.840809   33.807201   25.454611
 169 Q     0.6645    0     0.000    3.401507    7.861261   23.678268
 170 Q     0.6645    0     0.000    5.877048    6.670733   22.525536
 171 Q    -1.3290    0     0.000    4.951082    7.804569   23.168042
 172 Q     0.6645    0     0.000   40.288961   16.213850   17.177611
 173 Q     0.6645    0     0.000   38.493721   13.889487   16.799665
 174 Q    -1.3290    0     0.000   39.665352   14.928836   16.402823
 175 Q     0.6645    0     0.000   18.991748   23.375912   29.971056
 176 Q     0.6645    0     0.000   16.459515   22.846789   31.029303
 177 Q    -1.3290    0     0.000   17.990193   22.771200   31.067098
 178 Q     0.6645    0     0.000   25.624686   21.958618   31.350557
 179 Q     0.6645    0     0.000   23.583782   21.769645   33.391461
 180 Q    -1.3290    0     0.000   24.490851   21.183830   32.182036
 181 Q     0.6645    0     0.000    3.231432   19.974405   15.911494
 182 Q     0.6645    0     0.000    4.988877   20.465734   13.719412
 183 Q    -1.3290    0     0.000    3.760555   20.730296   14.607583
 184 Q     0.6645    0     0.000   14.002871   14.399713    9.656501
 185 Q     0.6645    0     0.000   12.377706   12.774549    7.672288
 186 Q    -1.3290    0     0.000   12.755651   14.040665    8.654946
 187 Q     0.6645    0     0.000   34.260735   25.341227   27.703385
 188 Q     0.6645    0     0.000   33.580433   23.186940   29.593111
 189 Q    -1.3290    0     0.000   33.901687   23.867241   28.175817
 190 Q     0.6645    0     0.000   31.955269   17.234302   14.305227
 191 Q     0.6645    0     0.000   30.103337   17.782323   12.377706
 192 Q    -1.3290    0     0.000   30.594666   17.026432   13.662720
 193 Q     0.6645    0     0.000   14.494199   29.876570    4.214089
 194 Q     0.6645    0     0.000   15.760316   29.479728    1.738548
 195 Q    -1.3290    0     0.000   14.947734   29.045091    3.004665
 196 Q     0.6645    0     0.000   12.018658   26.286091   13.322569
 197 Q     0.6645    0     0.000   11.319460   28.988399   14.324124
 198 Q    -1.3290    0     0.000   11.300562   27.306543   14.286330
 199 Q     0.6645    0     0.000   33.315872   33.769406   15.212295
 200 Q     0.6645    0     0.000   33.126899   33.939481   12.302117
 201 Q    -1.3290    0     0.000   32.578879   34.147351   13.832795
 202 Q     0.6645    0     0.000   27.571104   24.075111   36.226050
 203 Q     0.6645    0     0.000   26.739625   26.475063   34.506399
 204 Q    -1.3290    0     0.000   27.703385   25.549097   35.470160
 205 Q     0.6645    0     0.000   28.156919    6.991987    5.423514
 206 Q     0.6645    0     0.000   26.304988    9.165172    6.727425
 207 Q    -1.3290    0     0.000   27.703385    8.428179    6.122713
 208 Q     0.6645    0     0.000   13.832795   22.997967    4.988877
 209 Q     0.6645    0     0.000   15.268987   25.700275    4.592035
 210 Q    -1.3290    0     0.000   14.928836   24.169597    5.253439
 211 Q     0.6645    0     0.000   -0.812582   15.080015   25.492406
 212 Q     0.6645    0     0.000    1.644062   16.629590   25.416817
 213 Q    -1.3290    0     0.000    0.774788   15.325679   25.473508
 214 Q     0.6645    0     0.000   23.338118    8.390384   32.881235
 215 Q     0.6645    0     0.000   21.164933    6.954192   34.355221
 216 Q    -1.3290    0     0.000   22.582227    7.747877   34.166249
 217 Q     0.6645    0     0.000   22.147590   14.097357    4.837699
 218 Q     0.6645    0     0.000   24.642029   13.473747    3.439302
 219 Q    -1.3290    0     0.000   23.489296   14.456405    4.025117
 220 Q     0.6645    0     0.000    2.607822   27.060878   15.590241
 221 Q     0.6645    0     0.000    0.548021   29.271858   15.363473
 222 Q    -1.3290    0     0.000    1.152733   27.778974   15.741419
 223 Q     0.6645    0     0.000   19.124028   35.867002   29.215166
 224 Q     0.6645    0     0.000   17.366583   35.073317   27.079775
 225 Q    -1.3290    0     0.000   18.632700   34.903242   28.024639
 226 Q     0.6645    0     0.000    4.346370   32.730057   19.672049
 227 Q     0.6645    0     0.000    2.702308   35.148906   19.048439
 228 Q    -1.3290    0     0.000    3.760555   33.977276   18.764981
 229 Q     0.6645    0     0.000   25.813659   32.503290   24.831001
 230 Q     0.6645    0     0.000   27.363234   29.914365   24.415262
 231 Q    -1.3290    0     0.000   27.004186   31.445043   25.038871
 232 Q     0.6645    0     0.000    4.988877   12.528884   30.500180
 233 Q     0.6645    0     0.000    6.349480   13.757206   32.484392
 234 Q    -1.3290    0     0.000    6.311685   12.831240   31.256070
 235 Q     0.6645    0     0.000   10.884823   16.213850    5.536898
 236 Q     0.6645    0     0.000    8.522665   16.327234    3.552685
 237 Q    -1.3290    0     0.000    9.939959   15.798110    4.232987
 238 Q     0.6645    0     0.000   36.981940   19.010645   23.961727
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 489 Q    -1.3290    0     0.000   19.086234   12.774549    6.481761
 490 Q     0.6645    0     0.000    8.163617   14.172946   17.725631
 491 Q     0.6645    0     0.000   11.054898   14.002871   17.971296
 492 Q    -1.3290    0     0.000    9.524220   13.624925   18.292549
 493 Q     0.6645    0     0.000   33.410358   17.612248   30.160029
 494 Q     0.6645    0     0.000   31.293865   18.727186   31.501735
 495 Q    -1.3290    0     0.000   31.898577   17.725631   30.500180
 496 Q     0.6645    0     0.000   22.166488   33.296974   17.725631
 497 Q     0.6645    0     0.000   20.295659   31.520632   16.270542
 498 Q    -1.3290    0     0.000   21.316111   32.843440   16.497309
 499 Q     0.6645    0     0.000   33.145796   24.282981   14.966631
 500 Q     0.6645    0     0.000   33.561536   21.523981   16.213850
 501 Q    -1.3290    0     0.000   33.108002   23.092453   16.176056
 502 Q     0.6645    0     0.000    9.524220   30.273413   31.577324
 503 Q     0.6645    0     0.000    9.637603   29.234063   34.506399
 504 Q    -1.3290    0     0.000    9.184069   30.122235   33.183591
 505 Q     0.6645    0     0.000   20.125583   31.747399   29.687598
 506 Q     0.6645    0     0.000   19.256309   29.460830   31.123789
 507 Q    -1.3290    0     0.000   20.352350   30.556872   30.689152
 508 Q     0.6645    0     0.000   11.073795   28.402584   25.171152
 509 Q     0.6645    0     0.000   10.393494   30.292310   27.306543
 510 Q    -1.3290    0     0.000   10.166727   29.045091   26.323885
 511 Q     0.6645    0     0.000   23.224734    8.843918   10.355699
 512 Q     0.6645    0     0.000   21.939720   10.393494    8.163617
 513 Q    -1.3290    0     0.000   23.168042    9.845473    9.070685
 514 Q     0.6645    0     0.000   38.115776   19.180720   29.725392
 515 Q     0.6645    0     0.000   37.700036   16.440617   30.500180
 516 Q    -1.3290    0     0.000   37.265399   17.876809   29.876570
 517 Q     0.6645    0     0.000   36.944146   14.059562    8.409281
 518 Q     0.6645    0     0.000   33.920584   14.229638    8.560459
 519 Q    -1.3290    0     0.000   35.526851   14.569788    8.919507
 520 Q     0.6645    0     0.000   19.539768   28.402584   17.593350
 521 Q     0.6645    0     0.000   16.516206   28.875015   17.914604
 522 Q    -1.3290    0     0.000   17.990193   28.780529   17.158713
 523 Q     0.6645    0     0.000   21.618467   23.281426    6.651836
 524 Q     0.6645    0     0.000   19.690946   24.642029    4.875493
 525 Q    -1.3290    0     0.000   20.824782   24.547542    6.028226
 526 Q     0.6645    0     0.000   18.689391   39.211817   18.802775
 527 Q     0.6645    0     0.000   19.879919   36.358331   19.086234
 528 Q    -1.3290    0     0.000   18.783878   37.529961   19.105131
 529 Q     0.6645    0     0.000   14.456405   12.566679   28.440378
 530 Q     0.6645    0     0.000   16.837460   11.224973   28.610454
 531 Q    -1.3290    0     0.000   15.949289   12.415501   28.138022
 532 Q     0.6645    0     0.000   10.563569   14.002871   11.565124
 533 Q     0.6645    0     0.000    7.899055   13.813898   12.547782
 534 Q    -1.3290    0     0.000    9.448631   13.908384   12.661165
 535 Q     0.6645    0     0.000   29.838776   22.960173   27.703385
 536 Q     0.6645    0     0.000   29.234063   20.201172   28.629351
 537 Q    -1.3290    0     0.000   28.912810   21.656261   28.043536
 538 Q     0.6645    0     0.000   25.492406    9.429733    0.491329
 539 Q     0.6645    0     0.000   23.413707   11.432843    0.680301
 540 Q    -1.3290    0     0.000   24.925488   10.884823    0.774788
 541 Q     0.6645    0     0.000   13.662720   35.337879   14.437508
 542 Q     0.6645    0     0.000   15.628035   36.944146   15.854802
 543 Q    -1.3290    0     0.000   14.154049   36.547303   15.382371
 544 Q     0.6645    0     0.000   20.125583   28.723837   39.986605
 545 Q     0.6645    0     0.000   20.805885   26.078221   40.761393
 546 Q    -1.3290    0     0.000   20.862577   27.344337   39.835427
 547 Q     0.6645    0     0.000   33.618228   18.387035   36.490612
 548 Q     0.6645    0     0.000   35.791413   19.180720   34.581988
 549 Q    -1.3290    0     0.000   34.903242   19.180720   35.942591
 550 Q     0.6645    0     0.000   39.740941   21.297214    3.968425
 551 Q     0.6645    0     0.000   37.133119   22.374357    4.705418
 552 Q    -1.3290    0     0.000   38.437030   22.128693    3.703863
 553 Q     0.6645    0     0.000   22.090899   27.778974    7.577802
 554 Q     0.6645    0     0.000   22.260974   29.914365    5.631384
 555 Q    -1.3290    0     0.000   22.109796   29.309652    7.124268
 556 Q     0.6645    0     0.000   38.777180   26.701830   22.695611
 557 Q     0.6645    0     0.000   37.435475   24.698721   21.448392
 558 Q    -1.3290    0     0.000   37.737831   25.567995   22.638919
 559 Q     0.6645    0     0.000   30.122235   31.747399   13.851693
 560 Q     0.6645    0     0.000   28.345892   29.668700   12.358809
 561 Q    -1.3290    0     0.000   29.177372   30.462385   13.624925
 562 Q     0.6645    0     0.000   12.869035   14.021768   38.021290
 563 Q     0.6645    0     0.000   10.147829   15.250090   38.248057
 564 Q    -1.3290    0     0.000   11.754097   15.174501   38.399235
 565 Q     0.6645    0     0.000   31.350557   28.308097   34.619783
 566 Q     0.6645    0     0.000   33.580433   28.912810   36.244947
 567 Q    -1.3290    0     0.000   32.805646   28.856118   34.903242
 568 Q     0.6645    0     0.000   15.231193   10.336802   36.755173
 569 Q     0.6645    0     0.000   16.705179   12.528884   35.696927
 570 Q    -1.3290    0     0.000   15.420165   11.621816   35.904797
 571 Q     0.6645    0     0.000   29.952159   37.227605   15.155604
 572 Q     0.6645    0     0.000   27.476618   38.814975   15.080015
 573 Q    -1.3290    0     0.000   29.063988   38.569310   15.382371
 574 Q     0.6645    0     0.000   22.865686    4.856596   15.042220
 575 Q     0.6645    0     0.000   20.730296    3.344815   13.946179
 576 Q    -1.3290    0     0.000   21.958618    3.571582   14.947734
 577 Q     0.6645    0     0.000   29.082885   30.443488    3.439302
 578 Q     0.6645    0     0.000   27.590002   27.911255    3.533788
 579 Q    -1.3290    0     0.000   28.818324   28.875015    3.873939
 580 Q     0.6645    0     0.000    7.993542    8.428179   15.193398
 581 Q     0.6645    0     0.000    9.902165   10.620261   14.834350
 582 Q    -1.3290    0     0.000    9.467528    9.127377   15.023323
 583 Q     0.6645    0     0.000   17.498864    5.272336   34.374118
 584 Q     0.6645    0     0.000   17.385480    5.688076   37.227605
 585 Q    -1.3290    0     0.000   18.084679    5.347925   35.904797
 586 Q     0.6645    0     0.000   26.116015    9.845473   24.509748
 587 Q     0.6645    0     0.000   25.208947    7.332137   25.624686
 588 Q    -1.3290    0     0.000   25.227844    8.503768   24.528645
 589 Q     0.6645    0     0.000   11.432843   33.844995   29.612009
 590 Q     0.6645    0     0.000   13.379261   31.293865   29.423036
 591 Q    -1.3290    0     0.000   12.188734   32.389906   29.101782
 592 Q     0.6645    0     0.000   15.155604   25.190049   11.584021
 593 Q     0.6645    0     0.000   14.437508   24.963282    8.843918
 594 Q    -1.3290    0     0.000   14.078460   24.944385   10.355699
 595 Q     0.6645    0     0.000   15.174501   12.585576    3.174740
 596 Q     0.6645    0     0.000   13.606028   10.601364    4.629829
 597 Q    -1.3290    0     0.000   14.664275   11.149384    3.477096
 598 Q     0.6645    0     0.000   36.981940   17.102022   14.683172
 599 Q     0.6645    0     0.000   35.980386   17.328789   11.924172
 600 Q    -1.3290    0     0.000   36.377228   17.876809   13.360364
 601 Q     0.6645    0     0.000   39.740941   24.698721   16.818563
 602 Q     0.6645    0     0.000   36.849660   24.150700   16.572898
 603 Q    -1.3290    0     0.000   38.380338   23.942830   17.139816
 604 Q     0.6645    0     0.000   21.278316   25.303433   36.396125
 605 Q     0.6645    0     0.000   19.898816   23.923933   34.147351
 606 Q    -1.3290    0     0.000   20.862577   24.056214   35.413468
 607 Q     0.6645    0     0.000   10.865925   21.316111   37.473269
 608 Q     0.6645    0     0.000   11.848583   19.161823   36.603995
 609 Q    -1.3290    0     0.000   11.886377   20.598015   36.641790
 610 Q     0.6645    0     0.000    5.329028   19.275207   33.108002
 611 Q     0.6645    0     0.000    4.176295   21.448392   34.903242
 612 Q    -1.3290    0     0.000    4.214089   20.144481   33.958379
 613 Q     0.6645    0     0.000    8.333692   17.914604    8.806124
 614 Q     0.6645    0     0.000   11.073795   17.933501    9.240761
 615 Q    -1.3290    0     0.000    9.732090   18.557111    8.768329
 616 Q     0.6645    0     0.000   35.923694   15.987083   26.456166
 617 Q     0.6645    0     0.000   35.092214   14.116254   24.094008
 618 Q    -1.3290    0     0.000   36.112666   15.080015   25.038871
 619 Q     0.6645    0     0.000   25.019974    8.144720   16.251645
 620 Q     0.6645    0     0.000   25.964837    8.012439   13.303672
 621 Q    -1.3290    0     0.000   24.906590    8.220309   14.550891
 622 Q     0.6645    0     0.000   10.110035   32.767851   12.680062
 623 Q     0.6645    0     0.000   12.453295   32.200933   10.979309
 624 Q    -1.3290    0     0.000   11.678508   32.522187   12.339912
 625 Q     0.6645    0     0.000   34.185146   14.758761   17.631145
 626 Q     0.6645    0     0.000   33.882790   12.283220   16.270542
 627 Q    -1.3290    0     0.000   34.638680   13.322569   17.196508
 628 Q     0.6645    0     0.000   25.549097    1.492884   10.525775
 629 Q     0.6645    0     0.000   26.758522    4.138500   10.903720
 630 Q    -1.3290    0     0.000   25.662481    3.080254   10.431288
 631 Q     0.6645    0     0.000   26.985289   28.289200   38.210262
 632 Q     0.6645    0     0.000   24.169597   28.515967   38.871667
 633 Q    -1.3290    0     0.000   25.719173   29.007296   38.777180
 634 Q     0.6645    0     0.000   19.558665   30.878125    9.013994
 635 Q     0.6645    0     0.000   17.612248   30.160029   10.771439
 636 Q    -1.3290    0     0.000   18.349241   31.218276    9.883268

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.113283432015     0.00000000     0.00000000
 H      1   2   0     1.117944542453   108.57215582     0.00000000
 C      1   2   3     1.542724862054   108.71234082   235.13205727
 H      4   1   2     1.074290463515   110.07941893   191.08495952
 H      4   1   2     1.117362966990   115.68028788   300.38911905
 C      4   1   2     1.541590088188   109.93824607    69.29118600
 H      7   4   1     1.177539808244   105.43078655   179.92707428
 H      7   4   1     1.083420509313   110.33114582    57.94144918
 C      7   4   1     1.520986521965   110.71290994   298.70592673
 H     10   7   4     1.070607304290   117.08024360    40.18142635
 H     10   7   4     1.094074951729   111.21588919   278.46829108
 O     10   7   4     1.477870089013   108.22219593   163.42415047
 H     13  10   7     0.961509230325   112.94642348   167.40671765
 O      1   2   3     1.430279692927   107.15262401   115.61789710
 H     15   1   2     1.008910303248   107.75723438   327.70770268
 O     11  10   7     3.181603369372   129.83783753    92.01859206
 H     17  11  10     0.947048045244    46.65192379   150.68544307
 H     17  11  10     0.975756117070    78.65499079    24.05831069
 O     14  13  10     2.967254623385    83.13753380   200.26209673
 H     20  14  13     0.974371592361    35.84248494    40.51927278
 H     20  14  13     0.965246082613   132.23252922    35.89921642
 O      6   4   1     2.815350777434   151.11474274   284.11161207
 H     23   6   4     0.941541289589   139.64797622   274.28685392
 H     23   6   4     0.956504051220    52.88600499   319.56057609
 O     12  10   7     3.206025576941   116.34317631   142.17123390
 H     26  12  10     0.968194195397   145.26497760   350.77648328
 H     26  12  10     0.992370898404    66.31619652   279.55272709
 O      5   4   1     2.784402988075   125.76318872   312.48114822
 H     29   5   4     0.967522609555   129.57232240    37.04714758
 H     29   5   4     0.969535971483    57.33584096   113.09914726
 O     28  26  12     1.804134141354   157.59330907   142.33027046
 H     32  28  26     0.959218431850   123.38258220     6.18225995
 H     32  28  26     0.947681381056   143.59081815   156.32599064
 O     20  14  13     2.860157338329    86.83344815   231.80145132
 H     35  20  14     0.963846460802   109.69363773   122.53702146
 H     35  20  14     0.950105257327    25.15652383   209.48245494
 O     21  20  14     3.219736014024   122.04581885    89.74687458
 H     38  21  20     0.970978887515   125.22023569   357.50605166
 H     38  21  20     0.924662100445    91.52823911   239.64866376
 O     40  38  21     2.091817391648   141.11902447    60.08054486
 H     41  40  38     0.954253635047   108.61870394    13.90348876
 H     41  40  38     1.010198000394   125.45963466   140.86863521
 O      9   7   4     2.697647122957   152.59123487    80.95821045
 H     44   9   7     0.992018144995    72.41744202   299.42055342
 H     44   9   7     1.015233963183    85.27708821   197.89669301
 O     19  17  11     1.747283606058   160.15748782   213.89784778
 H     47  19  17     0.976165969495   133.28807464   181.36726993
 H     47  19  17     0.970103087306   118.44594736   326.88157540
 O     24  23   6     1.804134141354   163.41526940     8.25686532
 H     50  24  23     1.001349089978   123.18824193   248.29679711
 H     50  24  23     0.926120942426   118.38070499   114.17185832
 O     44   9   7     2.864192730945    85.14153444    66.70498190
 H     53  44   9     0.942814934120   109.28825904   314.82245879
 H     53  44   9     0.990858213873    12.77103908    17.53845063
 O     20  14  13     2.772309506531    96.49630978   152.40247761
 H     56  20  14     0.954253635047     9.81058319   126.77279923
 H     56  20  14     0.927200086281   110.38574531   168.05381078
 O     18  17  11     2.240602597517   136.11248497   273.13839723
 H     59  18  17     0.955719624158   100.33032631     0.43890583
 H     59  18  17     1.005783276854   123.00069474   116.40780583
 O     27  26  12     2.594783227940   164.74212288   345.63537087
 H     62  27  26     0.961353212924   107.89512280   235.18648890
 H     62  27  26     0.961769203084    93.99808880   347.80080496
 O      3   1   2     1.966163777512   146.47956592   341.17079182
 H     65   3   1     0.974166310237   141.48632683   253.11533783
 H     65   3   1     0.991211380080   104.84457900    30.53553979
 O     22  20  14     1.727744194029   171.62171104   115.02188588
 H     68  22  20     0.963535157636   117.90067984   315.73340432
 H     68  22  20     0.966798841538    98.77068378   203.40841220
 O      8   7   4     2.513503530930   150.65227336   152.44308929
 H     71   8   7     0.964157663456    87.54041515   339.85955874
 H     71   8   7     0.984174781225    78.19922771   232.66509987
 O     12  10   7     2.796587205864   137.93896020    32.10390867
 H     74  12  10     0.953834367173   106.25584900   161.11209477
 H     74  12  10     1.005683846942   101.32087688    60.28569875
 O     29   5   4     2.766712851020   105.53389195   208.09535614
 H     77  29   5     0.957183368013   118.35149572   245.90564775
 H     77  29   5     0.925904962726    19.43806884   213.18779636
 O     16  15   1     1.884754625939   161.20006085    22.56824771
 H     80  16  15     0.984276383949    92.23665821   125.76777184
 H     80  16  15     0.977445650663   105.66406636   221.16945749
 O     16  15   1     3.195762819735   107.17148229   216.51459507
 H     83  16  15     1.010049503737    48.89593711   276.81116952
 H     83  16  15     0.976370831191    70.17554140    69.59658464
 O     25  23   6     2.094206293563   146.43937851   186.74331088
 H     86  25  23     0.993025679426    95.18673272   245.36878586
 H     86  25  23     0.970875893202   130.26445334   145.70968419
 O     26  12  10     2.759619538994   122.16805140   208.15688026
 H     89  26  12     0.976114747353    16.67715418   236.94568666
 H     89  26  12     0.940212741883   123.01220542   202.70528627
 O     34  32  28     1.868073874342   165.66255043   216.20753721
 H     92  34  32     0.959739548002   111.05460447    36.72243266
 H     92  34  32     0.962288937898   109.65357600   141.76001323
 O     31  29   5     1.968578167104   172.30048969   109.80506951
 H     95  31  29     0.978417088976    96.43893769   192.33013245
 H     95  31  29     0.939467934525   133.53614272    67.85582146
 O     64  62  27     2.156524982466   145.93634097    55.00317204
 H     98  64  62     0.941328847959    83.95438275   333.99268951
 H     98  64  62     0.992270124512   103.25672096   227.69342420
 O     30  29   5     1.857875130357   150.28735532   329.90182868
 H    101  30  29     0.965297881485    96.65054001    93.12399524
 H    101  30  29     0.986813052204   100.56973715   346.37505176
 Q     84  83  16     3.634198673711   105.91740334   202.40715671
 Q    104  84  83     1.594239630670    87.34677325   310.93747527
 Q    105 104  84     0.851528038294    24.47032494    98.03638613
 Q     83  16  15     1.918045880577   131.37146682   341.15570119
 Q    107  83  16     1.574928569809   128.08233797   172.47453008
 Q    107  83  16     0.850529246999   148.50282035   158.65599703
 Q     49  47  19     4.741181287401   124.81274815    22.70320906
 Q    110  49  47     1.488925787271    69.78401889   329.22656724
 Q    111 110  49     0.830060238778    26.47377128   319.05572046
 Q     49  47  19     4.390933841451   128.97594714   130.91237611
 Q    113  49  47     1.551579840034    80.60955488   293.76986718
 Q    114 113  49     0.834086326467    23.40151070    13.42333366
 Q    110  49  47     3.530354089890   107.57959613    82.41690043
 Q    116 110  49     1.658553586713    60.72100302    67.44449042
 Q    116 110  49     0.885776495511    83.03319330    66.67683884
 Q     82  80  16     6.645253945486   159.25115883   195.62321827
 Q    119  82  80     1.422462653288   150.40478627    41.40114754
 Q    120 119  82     0.789936706325    28.10072231   274.88447445
 Q     98  64  62     3.361145638023    88.69483493    73.59294661
 Q    122  98  64     1.514661678396   123.81083348   296.78913082
 Q    123 122  98     0.836540495135    25.19835263   140.88307575
 Q     78  77  29     5.709483339147   112.76837164   143.45260296
 Q    125  78  77     1.572354921765    64.47200936   227.67437840
 Q    125  78  77     0.851175657547    87.04770553   220.86939313
 Q     51  50  24     3.367224376248   112.87721438   139.14445596
 Q    128  51  50     1.560288434873    80.34775243   314.64663872
 Q    128  51  50     0.851645466142    93.82498152   335.68387069
 Q     75  74  12     4.141509386685   115.31447566   185.26066489
 Q    131  75  74     1.524270317234    89.51441980   203.68202124
 Q    132 131  75     0.827888881433    25.11725012    85.14347938
 Q    114 113  49     3.860906629278   137.93553638   158.68920783
 Q    134 114 113     1.555281325034   125.60199883    43.06782494
 Q    135 134 114     0.842970936628    24.67969934    38.66261766
 Q    126 125  78     2.159652749865   136.28268958    78.88836555
 Q    137 126 125     1.513737097385    87.85428919   164.45222293
 Q    138 137 126     0.836241591886    25.29288418    60.88794630
 Q    124 123 122     3.477369695618   118.14343739   112.47346487
 Q    140 124 123     1.551966494484    12.17385981   212.98287991
 Q    141 140 124     0.837854402626    23.68422886   235.08269948
 Q    102 101  30     3.866846260197    95.63788681   106.57403039
 Q    143 102 101     1.568980560746    78.69524781   334.53096718
 Q    144 143 102     0.844393273303    24.83676804   114.19780650
 Q     58  56  20     2.167256330017    98.32360167   129.54352248
 Q    146  58  56     1.651968522703   102.12971417   160.96440104
 Q    146  58  56     0.877496438739   117.49541783   146.40333283
 Q     58  56  20     4.065734865925   111.06419868   224.60330899
 Q    149  58  56     1.530294089383    75.15546414     8.79142067
 Q    149  58  56     0.845813218152    72.37387308    35.63791780
 Q     75  74  12     2.601807064330   164.90827412    37.93466844
 Q    152  75  74     1.497798384296    74.84336548   205.72391846
 Q    152  75  74     0.821583836258    54.03151150   187.01867104
 Q     39  38  21     2.341004058091   142.90164959   169.14583762
 Q    155  39  38     1.566269453191    88.28398430   150.63690801
 Q    155  39  38     0.838689453850    76.41417829   129.41814206
 Q    116 110  49     2.441843565833   134.89514922   253.81087344
 Q    158 116 110     1.622405621292    65.03941186    33.31125675
 Q    159 158 116     0.853580693315    21.08902661   297.59531311
 Q    101  30  29     1.802470526805   104.93758461   219.82912988
 Q    161 101  30     1.595336955004   122.81403711    36.14675232
 Q    161 101  30     0.875671171160   141.10249802    59.70132472
 Q     56  20  14     2.140420519431    97.41400907    42.49444896
 Q    164  56  20     1.577878322305   137.76878047   198.94211507
 Q    164  56  20     0.847643793111   153.58561861   231.57788076
 Q    128  51  50     3.374166563761    82.60417474    69.60273380
 Q    167 128  51     1.485530208377    89.07406916   291.38598882
 Q    168 167 128     0.814984662432    25.90872165   199.84572782
 Q    144 143 102     3.826970080886   124.98245568   210.25631080
 Q    170 144 143     1.576419994798    46.61618776   236.01158198
 Q    171 170 144     0.845990543682    23.03502635   325.85813512
 Q    123 122  98     4.663968267474   146.94272597    53.56207748
 Q    173 123 122     1.566971601530    39.75773867   185.94373626
 Q    174 173 123     0.854985379992    24.04321918   172.85003983
 Q     92  34  32     2.138457387932   136.43080763   265.54086175
 Q    176  92  34     1.479053751559   159.96044064   249.20207619
 Q    177 176  92     0.811233628494    27.63281817   196.64082538
 Q     81  80  16     2.285475880424   148.50740538   226.34943396
 Q    179  81  80     1.530620789092    91.56271796   192.19318293
 Q    179  81  80     0.849529281426    68.90196515   206.13530435
 Q     78  77  29     3.453939779440    88.16437914   200.26002640
 Q    182  78  77     1.509337603056   102.48497630   348.72077442
 Q    183 182  78     0.814248119433    25.05839045   230.24982503
 Q     53  44   9     2.559765614270    82.23013603   139.76169379
 Q    185  53  44     1.606766940163   145.16235502   133.18623624
 Q    185  53  44     0.867525215772   123.29402137   125.41794116
 Q     63  62  27     2.422725737676   166.17278316   349.25945202
 Q    188  63  62     1.558589105570    71.29752557   149.25928119
 Q    188  63  62     0.840832920383    49.05449242   155.40765216
 Q     60  59  18     2.273081608742   134.77147679   233.79900342
 Q    191  60  59     1.443918280236    78.62385962   209.65845222
 Q    191  60  59     0.803803458564    62.75657485   184.50819489
 Q     69  68  22     4.924144595765   164.60755143   207.57928977
 Q    194  69  68     1.486304141150    88.01740266   241.51756313
 Q    194  69  68     0.812896057316    68.16481180   257.77261304
 Q     71   8   7     3.290075986964    95.38928432   150.68024725
 Q    197  71   8     1.569299206652   112.49954299   104.82531746
 Q    197  71   8     0.834326075345   124.66014696    79.33846116
 Q    152  75  74     3.684250262944   170.86752620   186.28890054
 Q    200 152 154     1.545865453395   102.78661590   207.01223525
 Q    200 152 154     0.851469318296    86.35928961   227.53799983
 Q    180 179  81     2.861904959987    79.73245608   162.68717274
 Q    203 180 179     1.623145095178    80.78368131    72.99974314
 Q    204 203 180     0.871951833532    22.15588602   199.96279370
 Q     36  35  20     4.058411019106   126.43516958   152.92737896
 Q    206  36  35     1.661023780685    12.17081068   205.51557920
 Q    206  36  35     0.878692210049     9.25219538   357.46548862
 Q     69  68  22     2.310800727021   120.55217973   187.75613965
 Q    209  69  68     1.632972749313    88.26726142   182.58554339
 Q    209  69  68     0.860464990572    67.75283154   173.03724034
 Q    170 144 143     4.526245684892   109.13744050    84.47876058
 Q    212 170 144     1.537530487503    91.60565498    17.40658571
 Q    213 212 170     0.829819257429    24.06257366   345.95991916
 Q    119  82  80     2.266936258478    31.61979020   209.27839563
 Q    215 119  82     1.583824485226    76.97495437   224.33841449
 Q    215 119  82     0.859069263797    55.75845002   235.18893700
 Q     37  35  20     2.544661077629   111.51048159   224.09689488
 Q    218  37  35     1.548838274320    90.81557544   305.91442863
 Q    218  37  35     0.851528038294    83.42000580   281.70591593
 Q    125  78  77     2.467265693029    72.31433060    34.96326987
 Q    221 125  78     1.603558542742    70.15511747   171.78011960
 Q    221 125  78     0.862380426494    61.48041892   148.53729238
 Q     51  50  24     3.883941297188    96.38928405   290.17328767
 Q    224  51  50     1.522563627570     7.72357218   244.66778036
 Q    225 224  51     0.840832920383    26.03627776    10.02884278
 Q    125  78  77     2.859965034751   109.29983651   310.26160318
 Q    227 125  78     1.582466429344   109.97960015   173.49910850
 Q    228 227 125     0.848822714116    23.55617920   252.73221891
 Q    131  75  74     2.793009129953    67.37826421    98.98194085
 Q    230 131  75     1.611738192139   135.24692446    27.84069102
 Q    230 131  75     0.850058821494   149.34823725    58.60139591
 Q    214 213 212     3.773446700299    91.37613329   223.82338316
 Q    233 214 213     1.429475428260   129.57661726    33.02558169
 Q    234 233 214     0.814248119433    29.26407103   235.28390170
 Q    187 185  53     2.241673482022   132.32338679    39.16530137
 Q    236 187 185     1.633585014623   146.08666947   188.47565115
 Q    237 236 187     0.877781293945    21.70123302   290.36608411
 Q     62  27  26     2.644862945409   130.55313926   140.99849441
 Q    239  62  27     1.580411338861    85.25462063    60.60192158
 Q    240 239  62     0.853053339481    23.17360276   217.00403206
 Q     82  80  16     2.439692603588   137.25302289   192.30102900
 Q    242  82  80     1.534405422305    62.41965784   205.03713537
 Q    243 242  82     0.824317899842    24.60394437   305.41533820
 Q    215 119  82     2.361355542903   128.54449948   139.27484405
 Q    245 215 119     1.549870962371   100.84817641   185.24462277
 Q    245 215 119     0.853111950450    76.12166738   184.57551266
 Q    221 125  78     2.371265484926   113.94609158   312.71443767
 Q    248 221 125     1.574738073459    62.75271104    87.17440547
 Q    248 221 125     0.849176071260    51.58027420    61.91097753
 Q    204 203 180     3.432914213900   149.98980892   209.41350535
 Q    251 204 203     1.551902058765   100.33960317   109.13645535
 Q    251 204 203     0.848822714116    80.55458243    95.59641715
 Q    137 126 125     2.233427858696    77.28919276   342.30925176
 Q    254 137 126     1.525680176184   101.41686679   111.74085798
 Q    254 137 126     0.840476055578    85.14104171    92.28591773
 Q    165 164  56     4.720264823079   172.77097659   181.87815661
 Q    257 165 166     1.568343074713    48.29581987    21.21146843
 Q    258 257 165     0.844097150807    23.84871363    14.38873324
 Q    245 215 119     2.607680962081   136.83341645     0.86778907
 Q    260 245 215     1.591131672741    63.29224195   126.23453159
 Q    260 245 215     0.864465152565    52.26576188    99.84209905
 Q    235 234 233     1.994542554071   109.76145197    97.62572006
 Q    263 235 234     1.528986592485   130.33280225   173.41677774
 Q    264 263 235     0.839702328209    24.48853162   173.56522421
 Q    140 124 123     2.668782493947   124.36044367   214.08738593
 Q    266 140 124     1.455128860273    50.28475863   344.54819683
 Q    266 140 124     0.813941029805    78.02783633   334.96545011
 Q    156 155  39     3.365783712599   122.06168814   277.26496360
 Q    269 156 155     1.591068823150    69.48547339    10.02560853
 Q    270 269 156     0.848822714116    22.98635352   150.23817843
 Q    174 173 123     2.768772291107   124.75512963   136.03894231
 Q    272 174 173     1.612637591029    79.62769285   150.91925890
 Q    273 272 174     0.858545281275    20.45784629   239.16473943
 Q    123 122  98     2.776724689270   119.58558745   218.69233998
 Q    275 123 122     1.597779709472    79.57229725   207.90341634
 Q    275 123 122     0.854692927314   103.29839153   210.90136405
 Q    151 149  58     3.157689028388    86.30975683   167.72729610
 Q    278 151 149     1.487918008494    40.42630015   199.61652911
 Q    278 151 149     0.817129120764    65.77077454   203.78179104
 Q    135 134 114     4.910458227090    88.44159009   253.44155223
 Q    281 135 134     1.594020075156    52.44739310    23.23383904
 Q    282 281 135     0.859883713068    24.19157700   158.64415212
 Q    242  82  80     3.243979038157    96.80885179    98.41222624
 Q    284 242  82     1.489765082152    60.80151996   301.81252725
 Q    284 242  82     0.837317144217    67.56071378   270.81464563
 Q    269 156 155     2.890951400491    91.29201950   217.75011409
 Q    287 269 156     1.554445238662    64.24322264   348.29973566
 Q    288 287 269     0.846522297403    25.30584911    36.96205618
 Q    135 134 114     2.151975836296    91.55287587   293.75188247
 Q    290 135 134     1.543858801834    80.32064704   348.52142061
 Q    290 135 134     0.847702778101   104.27133422   343.47566292
 Q     59  18  17     1.854400172563   107.93393124   266.34383714
 Q    293  59  18     1.581739548725   150.31376521   235.60821575
 Q    294 293  59     0.855569985448    23.14142566   201.23765825
 Q    225 224 226     2.439528642996   124.79769221   215.00684636
 Q    296 225 224     1.509205088780    92.49383719   115.32374426
 Q    296 225 224     0.828613299435    70.31845650   127.79292750
 Q     77  29   5     2.156362678215   101.09908937    76.87904773
 Q    299  77  29     1.574960316960   135.45113726    77.91335004
 Q    300 299  77     0.840832920383    23.73144028   113.47072881
 Q    177 176  92     2.318749663073    97.41496640   322.94548735
 Q    302 177 176     1.539512909982   142.17246113   273.97969888
 Q    303 302 177     0.852877482409    25.84336483   114.84219708
 Q    248 221 125     3.478433555496    76.77862341   220.07865029
 Q    305 248 221     1.606642461782    80.65261300   244.26559120
 Q    305 248 221     0.843682404700   102.04876569   252.18522652
 Q    103 101  30     2.258738586025    78.14779056   178.66108505
 Q    308 103 101     1.593831860643   122.33776113   190.54369467
 Q    308 103 101     0.848999411072   145.69034950   186.12528013
 Q    284 242  82     2.543245957433    96.67439986   105.61964920
 Q    311 284 242     1.565183695289   129.07407880    28.83668984
 Q    311 284 242     0.855336191214   146.79813495    54.88576810
 Q     91  89  26     2.973701397249   154.80882059   214.28810860
 Q    314  91  89     1.517695621658    51.91435678   155.75479039
 Q    314  91  89     0.836958780347    25.60745034   154.56699681
 Q    155  39  38     4.246728152354   100.32881203   315.49410854
 Q    317 155  39     1.536261696457    93.83101181    96.12419783
 Q    318 317 155     0.845813218152    25.51133573   114.69150519
 Q    210 209  69     3.556430795053    80.44120758    71.25762509
 Q    320 210 209     1.524860649371   101.06276665   253.40306889
 Q    320 210 209     0.837257427557    79.70606413   238.25571238
 Q     93  92  34     2.262807990087   156.77375969   127.74652492
 Q    323  93  92     1.545380212116    79.93394381   215.19508938
 Q    323  93  92     0.850117638918    70.98677381   189.80031019
 Q    177 176  92     2.329828319855   171.33393004   284.28154537
 Q    326 177 178     1.570031846811    81.73072706   180.66740545
 Q    326 177 178     0.855862138431    60.11625530   170.32177365
 Q     66  65   3     1.882817038376   148.78858134    65.61140019
 Q    329  66  65     1.609099126841    75.97536381   186.94708022
 Q    330 329  66     0.847230783199    22.73005813    80.65007586
 Q     98  64  62     1.821373108399   116.88872055   107.09875929
 Q    332  98  64     1.543275736866   145.14458423    44.78956153
 Q    333 332  98     0.834326075345    24.30199757   208.83652186
 Q    235 234 233     2.278091306335   108.28261105   186.79923435
 Q    335 235 234     1.429720252357   143.33209812    15.65208427
 Q    335 235 234     0.802869852467   168.99889178    51.82573065
 Q    106 105 104     2.116837263466   114.45446626   221.39680538
 Q    338 106 105     1.455918953788   127.66730551    86.10271494
 Q    339 338 106     0.793095202356    25.72947335   173.75024917
 Q    172 171 170     2.394514564583   127.51460572   240.00480804
 Q    341 172 171     1.601655393647   153.46517407   246.92571193
 Q    342 341 172     0.843800924389    20.53533627   165.97615147
 Q    272 174 173     2.786341687590   118.96873146   226.09879912
 Q    344 272 174     1.419330828243    96.76123476    45.03154492
 Q    344 272 174     0.800624756050    90.77567439    15.84523569
 Q    248 221 125     1.971547615453   129.52373889    25.42583723
 Q    347 248 221     1.607358080827   142.20036004    59.77036781
 Q    347 248 221     0.867236991831   157.79533352    26.13912652
 Q    200 152 154     2.257631502261    80.77516002    49.34819204
 Q    350 200 152     1.609906829602    80.25341823   224.82046058
 Q    351 350 200     0.836301381082    23.04761809   308.85429001
 Q    232 230 131     1.959540762526    97.66931318    50.75692869
 Q    353 232 230     1.626222616987   144.53094886   213.85960602
 Q    353 232 230     0.869482604771   162.82384319   242.23761609
 Q    151 149  58     2.044040117023   104.61723680    80.01820275
 Q    356 151 149     1.685289292674   146.25162790   339.72853534
 Q    357 356 151     0.881476034842    20.43006152   127.48140887
 Q     68  22  20     1.927225985711   115.96424560    95.35820090
 Q    359  68  22     1.632360254356   134.23988341   273.69418233
 Q    360 359  68     0.866140866141    21.55240858   138.13205326
 Q    139 138 137     2.079735560113    84.88351260   171.88158444
 Q    362 139 138     1.586001261034   146.31346203   354.72175826
 Q    363 362 139     0.847879708449    22.66379060   226.13152296
 Q    224  51  50     2.687303481187   121.91109166   359.30609970
 Q    365 224  51     1.526630276131    84.99100061   262.65327220
 Q    365 224  51     0.833486652563    97.68692611   240.57481277
 Q    208 206 207     2.183391856722   128.83227893   171.53550814
 Q    368 208 206     1.600406198438   132.48834241   176.27954072
 Q    368 208 206     0.867236991831   154.34149711   194.81794397
 Q    326 177 178     2.999483288835   138.71932119    83.76498064
 Q    371 326 177     1.676663353211    99.35627715   294.40876041
 Q    371 326 177     0.886904729946    95.14364641   314.14259676
 Q    318 317 155     2.162822230328    79.56324933     1.12641266
 Q    374 318 317     1.531437233451   150.36625245   125.32133463
 Q    375 374 318     0.840000000000    25.11367670   265.44714606
 Q    364 363 362     1.953176899310   123.51492741   215.42429678
 Q    377 364 363     1.529019293534   139.34631188   297.61155531
 Q    378 377 364     0.838689453850    25.04479358   180.89500547
 Q    267 266 140     2.024203547077    96.03743412   249.62957879
 Q    380 267 266     1.574484042472   104.90926822   124.75816090
 Q    381 380 267     0.841130192063    23.22779884   160.20865255
 Q    318 317 155     2.584666322758    99.48744067    71.73897791
 Q    383 318 317     1.486909546677   112.49490755   131.11981719
 Q    383 318 317     0.821279489577   125.33514023   156.90316096
 Q    347 248 221     2.240468700964   112.63926499   239.83522016
 Q    386 347 248     1.561473662922   131.53867807   109.44483087
 Q    386 347 248     0.845813218152   150.25899357    87.30954598
 Q    321 320 210     2.547881472910   134.70406840   168.23047109
 Q    389 321 320     1.479662123594    76.30751924   261.56685883
 Q    389 321 320     0.810185164021    51.58611123   248.69521327
 Q    271 270 269     2.353231820285    84.78952901   122.65483122
 Q    392 271 270     1.450827350170    99.73158069    74.54579146
 Q    393 392 271     0.784474346298    27.54789990   205.96350729
 Q    118 116 110     2.194925966861    99.72154524   267.73885251
 Q    395 118 116     1.599281088489   148.14486577   322.85256369
 Q    395 118 116     0.860464990572   173.31076015   340.77215990
 Q    242  82  80     2.196224032288   111.78813485   337.89345884
 Q    398 242  82     1.516410234732    88.77842387   217.66963820
 Q    398 242  82     0.845221864365    62.42141226   226.30099889
 Q    143 102 101     3.447955916192   172.03210391    50.56862811
 Q    401 143 145     1.607046981267    18.45716810    46.85660887
 Q    401 143 145     0.849529281426    20.37921046   112.67738948
 Q    316 314  91     1.976815621144    88.74283040   286.86226869
 Q    404 316 314     1.546285872664   153.22134427    71.48136214
 Q    405 404 316     0.835344240418    23.75995938   226.38673863
 Q    189 188  63     2.421260002561   143.78802111   184.44719692
 Q    407 189 188     1.406307221058    85.86712536    87.64158422
 Q    408 407 189     0.787210264161    28.09636370    37.26078015
 Q    346 344 272     2.055358849447   111.87456158   256.44722851
 Q    410 346 344     1.618486947739   163.17072219   272.94831644
 Q    410 346 344     0.863133825082   174.37262441    75.79964325
 Q    331 330 329     1.906016789013   112.06781643   111.81878780
 Q    413 331 330     1.468706914262    89.51491895   304.75970079
 Q    414 413 331     0.815414005276    27.18626198   188.69773878
 Q    306 305 248     2.216709272773   121.52344956   311.87116195
 Q    416 306 305     1.544797721386    91.83076879   144.91377506
 Q    417 416 306     0.851704173995    27.56120227   344.56608392
 Q    218  37  35     2.756247448978   142.76847108    46.09495378
 Q    419 218  37     1.532481647525   115.27575188   214.51527574
 Q    420 419 218     0.842674314311    24.99899191   115.66337988
 Q    327 326 177     2.164670875676   133.34579597   161.19675091
 Q    422 327 326     1.657075737557    77.72525730   140.01154957
 Q    422 327 326     0.878066056741    61.31966719   154.29952303
 Q    109 107  83     2.408090529860   104.86101393   203.96688492
 Q    425 109 107     1.497765001594   128.22735982    59.99684068
 Q    426 425 109     0.822800097229    26.62293594   177.18952716
 Q    203 180 179     2.458475137153   106.55767769   247.44182494
 Q    428 203 180     1.500599880048    65.46212373     5.07600987
 Q    428 203 180     0.826680107418    63.37834565   336.21613995
 Q    213 212 170     3.130271553715    90.20476053   116.47335264
 Q    431 213 212     1.555184876470   161.82611792   244.17553378
 Q    432 431 213     0.844630096551    24.87440540    12.97957966
 Q    162 161 101     2.003821349322    92.06338567   279.47692666
 Q    434 162 161     1.556309737809   112.96964403   272.78464819
 Q    434 162 161     0.841961994392   114.37891021   297.90777994
 Q    209  69  68     2.698203105772   136.95154966   333.01952585
 Q    437 209  69     1.550548290122    61.93988690   102.17478708
 Q    437 209  69     0.844570896965    38.55352863   115.07110765
 Q    288 287 269     2.286197716734    72.70847099   217.40024853
 Q    440 288 287     1.542595215862    64.97558935   180.93090004
 Q    441 440 288     0.825166649835    25.15266702   275.13498485
 Q    403 401 143     2.636607668956   131.33673193   140.62286903
 Q    443 403 401     1.561857868053   100.48518392   134.94444471
 Q    443 403 401     0.855862138431   124.89106137   136.83374251
 Q    194  69  68     2.086671991474    99.67374688   104.85414757
 Q    446 194  69     1.559551217498    73.53053700   199.31974428
 Q    447 446 194     0.851821577562    24.19100503    69.95006306
 Q    343 342 341     2.383904360498   106.96075986   209.23250637
 Q    449 343 342     1.448481963989   139.97976628   287.73861050
 Q    450 449 343     0.812773031049    27.87355578   167.43864286
 Q    305 248 221     2.544503880917    85.33071255    69.08012551
 Q    452 305 248     1.561313549547    93.90854336     0.95283223
 Q    453 452 305     0.845813218152    23.70058028    25.62648423
 Q    375 374 318     3.155582355129   107.51014784   279.01311041
 Q    455 375 374     1.546673850558    38.34021438    57.36227849
 Q    456 455 375     0.836540495135    23.09050891   176.32229175
 Q    165 164  56     2.189155088156   138.98652099   355.20840380
 Q    458 165 164     1.604805284139    80.05059093   205.27615100
 Q    458 165 164     0.878692210049    65.95421405   226.71560837
 Q    373 371 326     2.093919769237   129.20612091    68.09998057
 Q    461 373 371     1.533003587732   137.64153074    71.76880460
 Q    462 461 373     0.832406150866    26.07513555   172.85134238
 Q    428 203 180     2.807489982173    97.56438635   148.40295179
 Q    464 428 203     1.474618594756    73.86076185   101.89007951
 Q    464 428 203     0.816945530620    49.12945855   110.68505881
 Q    410 346 344     2.621793279418    80.56140305   348.21242063
 Q    467 410 346     1.551708735556   112.14442341   323.01214243
 Q    467 410 346     0.839880943944   106.31826001   296.68992695
 Q    134 114 113     2.491987158875    90.22986667   141.05462004
 Q    470 134 114     1.660511969243    97.02661468   108.35366490
 Q    470 134 114     0.881249113475   102.30459768   128.53537990
 Q    183 182  78     2.042547429070   111.13921165   211.82620355
 Q    473 183 182     1.602841227321   146.22068111    86.51438545
 Q    474 473 183     0.861684396981    22.64158718   191.48921862
 Q    398 242  82     3.527888887139   100.20857578   130.31354880
 Q    476 398 242     1.529509725370    56.60968162   333.61560580
 Q    476 398 242     0.862612311528    53.64893281   300.04178400
 Q    450 449 343     2.720680062043   131.86617846   135.91537449
 Q    479 450 449     1.525155729754    95.80931095    84.10737408
 Q    480 479 450     0.838868285251    25.53866095   199.64029595
 Q    292 290 135     2.291746059231   130.49630043   162.46793997
 Q    482 292 290     1.572164113571   126.05917179   104.63940924
 Q    483 482 292     0.853873526935    24.23712116   167.17845136
 Q    230 131  75     2.166033240742    59.25105421   198.58362780
 Q    485 230 131     1.525844028726    92.89459939    58.29729433
 Q    485 230 131     0.854224794770    70.08014825    42.98581818
 Q    415 414 413     1.888332597823    87.83755427   169.13162014
 Q    488 415 414     1.439791651594   152.62302623   205.69464283
 Q    489 488 415     0.807341315678    29.18863069   130.79548336
 Q    449 343 342     2.338910002544    76.57111276    66.82139361
 Q    491 449 343     1.538148237330   158.25102138   131.21508095
 Q    491 449 343     0.832165848855   146.61522521    83.02666847
 Q    398 242  82     2.726132792070   141.04218629    45.74141238
 Q    494 398 242     1.451413104530    71.15904799    25.17772569
 Q    495 494 398     0.814984662432    27.69102661   330.67483189
 Q    133 132 131     2.263978798487   105.84635338   240.05520055
 Q    497 133 132     1.567354458953   162.60642513   201.20777704
 Q    497 133 132     0.826196102629   151.11597342   262.57704888
 Q    271 270 269     2.013181561608   103.43382356   189.37840827
 Q    500 271 270     1.617281669964   160.91927255   124.74981649
 Q    501 500 271     0.864233764672    23.90620883   207.83967987
 Q    303 302 177     2.946659125179    92.48892736   223.56848042
 Q    503 303 302     1.645782488666    74.92119665   104.69271749
 Q    503 303 302     0.872525071273    90.42342098   117.22697610
 Q    226 225 224     2.046313758933   130.59441685   139.86342190
 Q    506 226 225     1.501099596962   139.22348691   314.82225916
 Q    506 226 225     0.831985576798   161.37057775   279.92711423
 Q     86  25  23     1.943347627163   118.64705440     0.31015013
 Q    509  86  25     1.551289785952   150.42454621   322.81898305
 Q    509  86  25     0.847407812095   156.14291497   269.42644689
 Q    113  49  47     2.468623098004    30.53728017   124.09689004
 Q    512 113  49     1.574928569809    82.71508194   251.34370745
 Q    513 512 113     0.858487041253    23.84998805   198.14831003
 Q    494 398 242     2.634748564854   154.27163355   174.40190688
 Q    515 494 398     1.522826319710    62.61356237   349.64220320
 Q    515 494 398     0.827647267862    38.28798693     2.03896567
 Q    272 174 173     2.210656011233   129.83064444     3.34559202
 Q    518 272 174     1.604524851786    81.09453686   234.55750236
 Q    518 272 174     0.841605608346    73.33968397   256.44489084
 Q     74  12  10     1.526237203059   102.78725900   281.97201951
 Q    521  74  12     1.628312009413   139.86152762   107.95088788
 Q    521  74  12     0.874814266002   161.62521446   107.05042182
 Q     56  20  14     2.320474089491    72.54073230   253.84009355
 Q    524  56  20     1.562817967647   143.10422879   228.17200290
 Q    524  56  20     0.856854713472   145.85685137   186.04631954
 Q    297 296 225     2.302368345856   129.99303287   227.21977045
 Q    527 297 296     1.643015520316    69.54969807   155.96972503
 Q    528 527 297     0.849058301885    21.25746202    32.44177647
 Q     85  83  16     2.283703133071   135.10675442   199.55087947
 Q    530  85  83     1.449068666420    74.01892740   248.39607700
 Q    530  85  83     0.810000000000    56.78823530   224.15118839
 Q    187 185  53     1.928107880799    88.39671131   284.47819477
 Q    533 187 185     1.506154042587   147.10438959   173.42340821
 Q    534 533 187     0.823711114408    24.38062724   175.22847248
 Q     63  62  27     2.162036077405   108.24115269    72.09303075
 Q    536  63  62     1.572927207470    92.40998965    60.47087442
 Q    537 536  63     0.847289796941    23.55267136   229.08281219
 Q    357 356 151     2.654693955996   162.47615335   188.46740112
 Q    539 357 356     1.530882098661    82.23345711   113.26871914
 Q    539 357 356     0.839880943944    56.86022334   111.46469441
 Q    129 128  51     3.077109032842    77.67308771   255.02245813
 Q    542 129 128     1.538375766840   104.12979647    56.60312786
 Q    543 542 129     0.845576726264    25.18058316   284.48794742
 Q    463 462 461     3.862952238897   123.97614503   216.02305685
 Q    545 463 462     1.502564474490   122.19542361   174.04283591
 Q    546 545 463     0.830602191184    25.32417790    93.34040335
 Q    478 476 398     2.043868880335    81.34546087   248.44526353
 Q    548 478 476     1.587135784991   132.70287408   100.61465693
 Q    548 478 476     0.850235261560   154.62396050   103.59006748
 Q    459 458 165     2.970740648391   105.68156369   136.47567510
 Q    551 459 458     1.543178537953    36.80749898   348.64683925
 Q    551 459 458     0.830240928888    63.06088762   351.14199246
 Q    526 524  56     2.011317975856   110.15078782   284.03503596
 Q    554 526 524     1.531633115338   111.87942248   141.17564095
 Q    554 526 524     0.844866853415   134.68692213   156.26845746
 Q    315 314  91     2.119929244102   121.71766000   206.22707218
 Q    557 315 314     1.436419158881    94.87915786   163.11909558
 Q    558 557 315     0.796303962065    27.23699591   280.75399295
 Q    202 200 152     1.817415747703    99.13579459   339.87687837
 Q    560 202 200     1.648544812858   150.63367050   218.87907551
 Q    560 202 200     0.852525659438   167.45450714   257.34811101
 Q    108 107  83     1.934450826462   155.03664258    56.51523704
 Q    563 108 107     1.584455742519    89.03538271   126.30613755
 Q    564 563 108     0.854692927314    23.65906808   267.62374038
 Q    205 204 203     2.461503605522    91.05184144   169.74073675
 Q    566 205 204     1.494790955284   129.84783067   150.20761731
 Q    567 566 205     0.820426718239    25.81295618   164.09353802
 Q    563 108 107     2.411203019242    90.36483000   271.79216141
 Q    569 563 108     1.505855238726    75.45615821    46.46477645
 Q    569 563 108     0.821522975942    62.99321575    22.87643755
 Q    202 200 152     2.253663683871   100.72490591    75.32329234
 Q    572 202 200     1.556695217440   154.33319064   210.55131559
 Q    572 202 200     0.859883713068   167.86688699   133.71589736
 Q    117 116 110     2.574800963181   137.86464430   323.99602364
 Q    575 117 116     1.501099596962    63.19429387   212.65173413
 Q    575 117 116     0.833846508657    45.10370527   187.60652064
 Q    441 440 288     2.559218630754   138.38719121    50.67460429
 Q    578 441 440     1.556341864759    80.29265079   201.55176314
 Q    579 578 441     0.845576726264    25.49070092    45.97533962
 Q    291 290 135     2.147207488810   111.46570937   300.65598052
 Q    581 291 290     1.549774177098    80.73257054   190.81084104
 Q    582 581 291     0.828854631404    24.62654700   312.14581861
 Q    445 443 403     1.982523644247   100.83635823   195.15206318
 Q    584 445 443     1.527121475194   141.22150562   340.53843131
 Q    585 584 445     0.811972905952    25.54170257   181.84869894
 Q    334 333 332     1.914471206365    96.96888169   229.50882779
 Q    587 334 333     1.532122710490   138.15799831   355.03468630
 Q    588 587 334     0.849058301885    25.75848113   169.43820626
 Q    510 509  86     2.307661153636   148.75440386    57.52047047
 Q    590 510 509     1.700999706055    57.76921710   303.00064102
 Q    591 590 510     0.873040663429    17.67996763    19.71339286
 Q     71   8   7     1.786225069805   111.60463170   123.40941712
 Q    593  71   8     1.503761949246   131.74152879   224.51482257
 Q    594 593  71     0.822313808713    28.51104802   169.39898540
 Q    361 360 359     2.213142562060   101.87949180   158.16030674
 Q    596 361 360     1.544117871148   143.15015974   197.95135335
 Q    596 361 360     0.822253002427   165.57572310   166.22737800
 Q    175 174 173     2.041323100344    88.13500693   269.05721802
 Q    599 175 174     1.557851084026   134.25433465   265.53379470
 Q    600 599 175     0.840119039184    25.00598960   214.42645554
 Q    558 557 315     2.736950858163   101.00967816   103.18577326
 Q    602 558 557     1.562657992012    68.77900089   217.26184008
 Q    602 558 557     0.841011296000    55.76710556   193.62574292
 Q    547 546 545     2.127721786325    95.67631921   213.79786962
 Q    605 547 546     1.575404709908   146.45034623    87.15135736
 Q    606 605 547     0.844926032266    23.49990051   241.14268823
 Q    326 177 178     2.600672989824   136.94095256   353.78701833
 Q    608 326 177     1.334765897077    77.01474156   295.59688983
 Q    609 608 326     0.760526133673    31.53625451    31.57750959
 Q    427 426 425     2.077161524774   129.10082516   213.03540457
 Q    611 427 426     1.611552046941   139.13701391   235.37436937
 Q    612 611 427     0.852349693494    21.19370904   153.91225886
 Q    481 480 479     2.113433225820   127.60727959   133.99903527
 Q    614 481 480     1.468162116389   141.01827960   340.15723836
 Q    614 481 480     0.814616474177   165.13247934     6.34704137
 Q    239  62  27     2.148487840319    87.74487564   205.03013188
 Q    617 239  62     1.654146305500    92.90963846    87.10427946
 Q    618 617 239     0.895377015564    22.58513914    60.06181444
 Q    112 111 110     2.112936345468   112.10894335   135.30212075
 Q    620 112 111     1.639664599850   134.73454221   136.44613744
 Q    621 620 112     0.872525071273    22.96090301   145.48324833
 Q    198 197  71     2.272993620757   137.63871350   100.76710927
 Q    623 198 197     1.561281524902    80.09244544   310.36663953
 Q    624 623 198     0.845813218152    23.89147322   295.18861787
 Q    295 294 293     2.110947654491   124.87170011   192.08819296
 Q    626 295 294     1.503362896975   159.06879925   162.19630153
 Q    626 295 294     0.829517932296   168.41566662    60.42794038
 Q    577 575 117     3.208675739304    88.99346036   209.28013040
 Q    629 577 575     1.552288632955    80.85051047   354.98602588
 Q    629 577 575     0.843623138611    75.16648979   332.06182272
 Q    205 204 203     2.085521517511    84.80041189   251.42081400
 Q    632 205 204     1.535252422242   112.93501336    61.12315308
 Q    632 205 204     0.826619622317   136.02423243    48.86190219
 Q    556 554 526     1.873872994629   105.33914723   104.19466756
 Q    635 556 554     1.438818960120   138.04637867   354.76005539
 Q    635 556 554     0.808455317256   166.55119281   343.29048460

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.103800795941     0.00000000     0.00000000
 H      1   2   0     2.112609018148   108.57215582     0.00000000
 C      1   2   3     2.915327489274   108.71234082   235.13205727
 H      4   1   2     2.030114764327   110.07941893   191.08495952
 H      4   1   2     2.111509999796   115.68028788   300.38911905
 C      4   1   2     2.913183077443   109.93824607    69.29118600
 H      7   4   1     2.225227749372   105.43078655   179.92707428
 H      7   4   1     2.047368050475   110.33114582    57.94144918
 C      7   4   1     2.874247979900   110.71290994   298.70592673
 H     10   7   4     2.023154602085   117.08024360    40.18142635
 H     10   7   4     2.067502028750   111.21588919   278.46829108
 O     10   7   4     2.792769729749   108.22219593   163.42415047
 H     13  10   7     1.816989120551   112.94642348   167.40671765
 O      1   2   3     2.702836914541   107.15262401   115.61789710
 H     15   1   2     1.906564166830   107.75723438   327.70770268
 O     11  10   7     6.012359034874   129.83783753    92.01859206
 H     17  11  10     1.789661441176    46.65192379   150.68544307
 H     17  11  10     1.843911834761    78.65499079    24.05831069
 O     14  13  10     5.607298607809    83.13753380   200.26209673
 H     20  14  13     1.841295462235    35.84248494    40.51927278
 H     20  14  13     1.824050747979   132.23252922    35.89921642
 O      6   4   1     5.320241940273   151.11474274   284.11161207
 H     23   6   4     1.779255181101   139.64797622   274.28685392
 H     23   6   4     1.807530702792    52.88600499   319.56057609
 O     12  10   7     6.058510318765   116.34317631   142.17123390
 H     26  12  10     1.829621873752   145.26497760   350.77648328
 H     26  12  10     1.875309221258    66.31619652   279.55272709
 O      5   4   1     5.261759093933   125.76318872   312.48114822
 H     29   5   4     1.828352760436   129.57232240    37.04714758
 H     29   5   4     1.832157463089    57.33584096   113.09914726
 O     28  26  12     3.409319436017   157.59330907   142.33027046
 H     32  28  26     1.812660138805   123.38258220     6.18225995
 H     32  28  26     1.790858272412   143.59081815   156.32599064
 O     20  14  13     5.404914069368    86.83344815   231.80145132
 H     35  20  14     1.821405846065   109.69363773   122.53702146
 H     35  20  14     1.795438734746    25.15652383   209.48245494
 O     21  20  14     6.084419290028   122.04581885    89.74687458
 H     38  21  20     1.834884179223   125.22023569   357.50605166
 H     38  21  20     1.747358136258    91.52823911   239.64866376
 O     40  38  21     3.952961992388   141.11902447    60.08054486
 H     41  40  38     1.803278032537   108.61870394    13.90348876
 H     41  40  38     1.908997561779   125.45963466   140.86863521
 O      9   7   4     5.097814268350   152.59123487    80.95821045
 H     44   9   7     1.874642613922    72.41744202   299.42055342
 H     44   9   7     1.918514152271    85.27708821   197.89669301
 O     19  17  11     3.301887493740   160.15748782   213.89784778
 H     47  19  17     1.844686343599   133.28807464   181.36726993
 H     47  19  17     1.833229156679   118.44594736   326.88157540
 O     24  23   6     3.409319436017   163.41526940     8.25686532
 H     50  24  23     1.892275544510   123.18824193   248.29679711
 H     50  24  23     1.750114948074   118.38070499   114.17185832
 O     44   9   7     5.412539856255    85.14153444    66.70498190
 H     53  44   9     1.781662020458   109.28825904   314.82245879
 H     53  44   9     1.872450661767    12.77103908    17.53845063
 O     20  14  13     5.238905725809    96.49630978   152.40247761
 H     56  20  14     1.803278032537     9.81058319   126.77279923
 H     56  20  14     1.752154234420   110.38574531   168.05381078
 O     18  17  11     4.234125284260   136.11248497   273.13839723
 H     59  18  17     1.806048350472   100.33032631     0.43890583
 H     59  18  17     1.900654943333   123.00069474   116.40780583
 O     27  26  12     4.903429677699   164.74212288   345.63537087
 H     62  27  26     1.816694290392   107.89512280   235.18648890
 H     62  27  26     1.817480397868    93.99808880   347.80080496
 O      3   1   2     3.715511073934   146.47956592   341.17079182
 H     65   3   1     1.840907535240   141.48632683   253.11533783
 H     65   3   1     1.873118049177   104.84457900    30.53553979
 O     22  20  14     3.264963356187   171.62171104   115.02188588
 H     68  22  20     1.820817568336   117.90067984   315.73340432
 H     68  22  20     1.826985037100    98.77068378   203.40841220
 O      8   7   4     4.749833310103   150.65227336   152.44308929
 H     71   8   7     1.821993933852    87.54041515   339.85955874
 H     71   8   7     1.859820804428    78.19922771   232.66509987
 O     12  10   7     5.284783928710   137.93896020    32.10390867
 H     74  12  10     1.802485731079   106.25584900   161.11209477
 H     74  12  10     1.900467048029   101.32087688    60.28569875
 O     29   5   4     5.228329579629   105.53389195   208.09535614
 H     77  29   5     1.808814425488   118.35149572   245.90564775
 H     77  29   5     1.749706805590    19.43806884   213.18779636
 O     16  15   1     3.561670072667   161.20006085    22.56824771
 H     80  16  15     1.860012805750    92.23665821   125.76777184
 H     80  16  15     1.847104590546   105.66406636   221.16945749
 O     16  15   1     6.039116518267   107.17148229   216.51459507
 H     83  16  15     1.908716943767    48.89593711   276.81116952
 H     83  16  15     1.845073476099    70.17554140    69.59658464
 O     25  23   6     3.957476362769   146.43937851   186.74331088
 H     86  25  23     1.876546578067    95.18673272   245.36878586
 H     86  25  23     1.834689548177   130.26445334   145.70968419
 O     26  12  10     5.214925162518   122.16805140   208.15688026
 H     89  26  12     1.844589547779    16.67715418   236.94568666
 H     89  26  12     1.776744589783   123.01220542   202.70528627
 O     34  32  28     3.530148020440   165.66255043   216.20753721
 H     92  34  32     1.813644905618   111.05460447    36.72243266
 H     92  34  32     1.818462554328   109.65357600   141.76001323
 O     31  29   5     3.720073609044   172.30048969   109.80506951
 H     95  31  29     1.848940342913    96.43893769   192.33013245
 H     95  31  29     1.775337107852   133.53614272    67.85582146
 O     64  62  27     4.075241617820   145.93634097    55.00317204
 H     98  64  62     1.778853724602    83.95438275   333.99268951
 H     98  64  62     1.875118786201   103.25672096   227.69342420
 O     30  29   5     3.510875187398   150.28735532   329.90182868
 H    101  30  29     1.824148633662    96.65054001    93.12399524
 H    101  30  29     1.864806414044   100.56973715   346.37505176
 Q     84  83  16     6.867640209573   105.91740334   202.40715671
 Q    104  84  83     3.012676293811    87.34677325   310.93747527
 Q    105 104  84     1.609154787730    24.47032494    98.03638613
 Q     83  16  15     3.624581426587   131.37146682   341.15570119
 Q    107  83  16     2.976183677427   128.08233797   172.47453008
 Q    107  83  16     1.607267345718   148.50282035   158.65599703
 Q     49  47  19     8.959534184460   124.81274815    22.70320906
 Q    110  49  47     2.813661971675    69.78401889   329.22656724
 Q    111 110  49     1.568586525947    26.47377128   319.05572046
 Q     49  47  19     8.297662432509   128.97594714   130.91237611
 Q    113  49  47     2.932060972578    80.60955488   293.76986718
 Q    114 113  49     1.576194729072    23.40151070    13.42333366
 Q    110  49  47     6.671402385660   107.57959613    82.41690043
 Q    116 110  49     3.134212057321    60.72100302    67.44449042
 Q    116 110  49     1.673874992381    83.03319330    66.67683884
 Q     82  80  16    12.557710047329   159.25115883   195.62321827
 Q    119  82  80     2.688064850446   150.40478627    41.40114754
 Q    120 119  82     1.492764038087    28.10072231   274.88447445
 Q     98  64  62     6.351644752087    88.69483493    73.59294661
 Q    122  98  64     2.862295757713   123.81083348   296.78913082
 Q    123 122  98     1.580832435739    25.19835263   140.88307575
 Q     78  77  29    10.789359877175   112.76837164   143.45260296
 Q    125  78  77     2.971320187460    64.47200936   227.67437840
 Q    125  78  77     1.608488884624    87.04770553   220.86939313
 Q     51  50  24     6.363131902573   112.87721438   139.14445596
 Q    128  51  50     2.948517831836    80.34775243   314.64663872
 Q    128  51  50     1.609376694204    93.82498152   335.68387069
 Q     75  74  12     7.826318521899   115.31447566   185.26066489
 Q    131  75  74     2.880453453637    89.51441980   203.68202124
 Q    132 131  75     1.564483255226    25.11725012    85.14347938
 Q    114 113  49     7.296056157976   137.93553638   158.68920783
 Q    134 114 113     2.939055765517   125.60199883    43.06782494
 Q    135 134 114     1.592984209083    24.67969934    38.66261766
 Q    126 125  78     4.081152241615   136.28268958    78.88836555
 Q    137 126 125     2.860548552815    87.85428919   164.45222293
 Q    138 137 126     1.580267590459    25.29288418    60.88794630
 Q    124 123 122     6.571276391114   118.14343739   112.47346487
 Q    140 124 123     2.932791643596    12.17385981   212.98287991
 Q    141 140 124     1.583315361064    23.68422886   235.08269948
 Q    102 101  30     7.307280433750    95.63788681   106.57403039
 Q    143 102 101     2.964943569257    78.69524781   334.53096718
 Q    144 143 102     1.595672035869    24.83676804   114.19780650
 Q     58  56  20     4.095520925740    98.32360167   129.54352248
 Q    146  58  56     3.121768089766   102.12971417   160.96440104
 Q    146  58  56     1.658227952708   117.49541783   146.40333283
 Q     58  56  20     7.683125429734   111.06419868   224.60330899
 Q    149  58  56     2.891836733292    75.15546414     8.79142067
 Q    149  58  56     1.598355342757    72.37387308    35.63791780
 Q     75  74  12     4.916702804886   164.90827412    37.93466844
 Q    152  75  74     2.830428750149    74.84336548   205.72391846
 Q    152  75  74     1.552568446584    54.03151150   187.01867104
 Q     39  38  21     4.423856548191   142.90164959   169.14583762
 Q    155  39  38     2.959820318458    88.28398430   150.63690801
 Q    155  39  38     1.584893379185    76.41417829   129.41814206
 Q    116 110  49     4.614415601302   134.89514922   253.81087344
 Q    158 116 110     3.065902302376    65.03941186    33.31125675
 Q    159 158 116     1.613033743568    21.08902661   297.59531311
 Q    101  30  29     3.406175660126   104.93758461   219.82912988
 Q    161 101  30     3.014749936281   122.81403711    36.14675232
 Q    161 101  30     1.654778696862   141.10249802    59.70132472
 Q     56  20  14     4.044808593149    97.41400907    42.49444896
 Q    164  56  20     2.981757901808   137.76878047   198.94211507
 Q    164  56  20     1.601814628098   153.58561861   231.57788076
 Q    128  51  50     6.376250735742    82.60417474    69.60273380
 Q    167 128  51     2.807245257499    89.07406916   291.38598882
 Q    168 167 128     1.540097815343    25.90872165   199.84572782
 Q    144 143 102     7.231925375586   124.98245568   210.25631080
 Q    170 144 143     2.979002062206    46.61618776   236.01158198
 Q    171 170 144     1.598690439447    23.03502635   325.85813512
 Q    123 122  98     8.813622722824   146.94272597    53.56207748
 Q    173 123 122     2.961147186523    39.75773867   185.94373626
 Q    174 173 123     1.615688216691    24.04321918   172.85003983
 Q     92  34  32     4.041098812252   136.43080763   265.54086175
 Q    176  92  34     2.795006527795   159.96044064   249.20207619
 Q    177 176  92     1.533009388481    27.63281817   196.64082538
 Q     81  80  16     4.318923499684   148.50740538   226.34943396
 Q    179  81  80     2.892454106270    91.56271796   192.19318293
 Q    179  81  80     1.605377684642    68.90196515   206.13530435
 Q     78  77  29     6.527000266199    88.16437914   200.26002640
 Q    182  78  77     2.852234713406   102.48497630   348.72077442
 Q    183 182  78     1.538705950789    25.05839045   230.24982503
 Q     53  44   9     4.837255977999    82.23013603   139.76169379
 Q    185  53  44     3.036349477946   145.16235502   133.18623624
 Q    185  53  44     1.639385072080   123.29402137   125.41794116
 Q     63  62  27     4.578288141811   166.17278316   349.25945202
 Q    188  63  62     2.945306564840    71.29752557   149.25928119
 Q    188  63  62     1.588943943909    49.05449242   155.40765216
 Q     60  59  18     4.295501720575   134.77147679   233.79900342
 Q    191  60  59     2.728610109409    78.62385962   209.65845222
 Q    191  60  59     1.518968402185    62.75657485   184.50819489
 Q     69  68  22     9.305284729824   164.60755143   207.57928977
 Q    194  69  68     2.808707778487    88.01740266   241.51756313
 Q    194  69  68     1.536150923672    68.16481180   257.77261304
 Q     71   8   7     6.217342575153    95.38928432   150.68024725
 Q    197  71   8     2.965545722753   112.49954299   104.82531746
 Q    197  71   8     1.576647788791   124.66014696    79.33846116
 Q    152  75  74     6.962224005791   170.86752620   186.28890054
 Q    200 152 154     2.921262346806   102.78661590   207.01223525
 Q    200 152 154     1.609043823017    86.35928961   227.53799983
 Q    180 179  81     5.408216595687    79.73245608   162.68717274
 Q    203 180 179     3.067299705504    80.78368131    72.99974314
 Q    204 203 180     1.647750167346    22.15588602   199.96279370
 Q     36  35  20     7.669285364998   126.43516958   152.92737896
 Q    206  36  35     3.138880047425    12.17081068   205.51557920
 Q    206  36  35     1.660487633002     9.25219538   357.46548862
 Q     69  68  22     4.366780524135   120.55217973   187.75613965
 Q    209  69  68     3.085871280359    88.26726142   182.58554339
 Q    209  69  68     1.626043180008    67.75283154   173.03724034
 Q    170 144 143     8.553364759288   109.13744050    84.47876058
 Q    212 170 144     2.905511543934    91.60565498    17.40658571
 Q    213 212 170     1.568131137195    24.06257366   345.95991916
 Q    119  82  80     4.283888691579    31.61979020   209.27839563
 Q    215 119  82     2.992994521275    76.97495437   224.33841449
 Q    215 119  82     1.623405638645    55.75845002   235.18893700
 Q     37  35  20     4.808712540368   111.51048159   224.09689488
 Q    218  37  35     2.926880164201    90.81557544   305.91442863
 Q    218  37  35     1.609154787730    83.42000580   281.70591593
 Q    125  78  77     4.662456459445    72.31433060    34.96326987
 Q    221 125  78     3.030286485492    70.15511747   171.78011960
 Q    221 125  78     1.629662829328    61.48041892   148.53729238
 Q     51  50  24     7.339585371912    96.38928405   290.17328767
 Q    224  51  50     2.877228277578     7.72357218   244.66778036
 Q    225 224  51     1.588943943909    26.03627776    10.02884278
 Q    125  78  77     5.404550668271   109.29983651   310.26160318
 Q    227 125  78     2.990428167584   109.97960015   173.49910850
 Q    228 227 125     1.604042465932    23.55617920   252.73221891
 Q    131  75  74     5.278022345153    67.37826421    98.98194085
 Q    230 131  75     3.045743782724   135.24692446    27.84069102
 Q    230 131  75     1.606378370348   149.34823725    58.60139591
 Q    214 213 212     7.130780844515    91.37613329   223.82338316
 Q    233 214 213     2.701317074582   129.57661726    33.02558169
 Q    234 233 214     1.538705950789    29.26407103   235.28390170
 Q    187 185  53     4.236148962695   132.32338679    39.16530137
 Q    236 187 185     3.087028294115   146.08666947   188.47565115
 Q    237 236 187     1.658766251035    21.70123302   290.36608411
 Q     62  27  26     4.998066628580   130.55313926   140.99849441
 Q    239  62  27     2.986544609391    85.25462063    60.60192158
 Q    240 239  62     1.612037189246    23.17360276   217.00403206
 Q     82  80  16     4.610350871734   137.25302289   192.30102900
 Q    242  82  80     2.899606026561    62.41965784   205.03713537
 Q    243 242  82     1.557735077991    24.60394437   305.41533820
 Q    215 119  82     4.462315280904   128.54449948   139.27484405
 Q    245 215 119     2.928831661798   100.84817641   185.24462277
 Q    245 215 119     1.612147947925    76.12166738   184.57551266
 Q    221 125  78     4.481042357330   113.94609158   312.71443767
 Q    248 221 125     2.975823691495    62.75271104    87.17440547
 Q    248 221 125     1.604710214160    51.58027420    61.91097753
 Q    204 203 180     6.487267705517   149.98980892   209.41350535
 Q    251 204 203     2.932669877735   100.33960317   109.13645535
 Q    251 204 203     1.604042465932    80.55458243    95.59641715
 Q    137 126 125     4.220566992806    77.28919276   342.30925176
 Q    254 137 126     2.883117700940   101.41686679   111.74085798
 Q    254 137 126     1.588269567161    85.14104171    92.28591773
 Q    165 164  56     8.920007795202   172.77097659   181.87815661
 Q    257 165 166     2.963738895239    48.29581987    21.21146843
 Q    258 257 165     1.595112445448    23.84871363    14.38873324
 Q    245 215 119     4.927802862973   136.83341645     0.86778907
 Q    260 245 215     3.006803104489    63.29224195   126.23453159
 Q    260 245 215     1.633602390667    52.26576188    99.84209905
 Q    235 234 233     3.769139189646   109.76145197    97.62572006
 Q    263 235 234     2.889365922235   130.33280225   173.41677774
 Q    264 263 235     1.586807434331    24.48853162   173.56522421
 Q    140 124 123     5.043268024564   124.36044367   214.08738593
 Q    266 140 124     2.749795035481    50.28475863   344.54819683
 Q    266 140 124     1.538125635493    78.02783633   334.96545011
 Q    156 155  39     6.360409442826   122.06168814   277.26496360
 Q    269 156 155     3.006684335974    69.48547339    10.02560853
 Q    270 269 156     1.604042465932    22.98635352   150.23817843
 Q    174 173 123     5.232221357381   124.75512963   136.03894231
 Q    272 174 173     3.047443400311    79.62769285   150.91925890
 Q    273 272 174     1.622415455181    20.45784629   239.16473943
 Q    123 122  98     5.247249212017   119.58558745   218.69233998
 Q    275 123 122     3.019366073238    79.57229725   207.90341634
 Q    275 123 122     1.615135561222   103.29839153   210.90136405
 Q    151 149  58     5.967167479741    86.30975683   167.72729610
 Q    278 151 149     2.811757545783    40.42630015   199.61652911
 Q    278 151 149     1.544150254295    65.77077454   203.78179104
 Q    135 134 114     9.279421241261    88.44159009   253.44155223
 Q    281 135 134     3.012261394017    52.44739310    23.23383904
 Q    282 281 135     1.624944724718    24.19157700   158.64415212
 Q    242  82  80     6.130231966297    96.80885179    98.41222624
 Q    284 242  82     2.815248009146    60.80151996   301.81252725
 Q    284 242  82     1.582300089807    67.56071378   270.81464563
 Q    269 156 155     5.463106413404    91.29201950   217.75011409
 Q    287 269 156     2.937475791250    64.24322264   348.29973566
 Q    288 287 269     1.599695308349    25.30584911    36.96205618
 Q    135 134 114     4.066644977415    91.55287587   293.75188247
 Q    290 135 134     2.917470324910    80.32064704   348.52142061
 Q    290 135 134     1.601926093575   104.27133422   343.47566292
 Q     59  18  17     3.504308468840   107.93393124   266.34383714
 Q    293  59  18     2.989054562282   150.31376521   235.60821575
 Q    294 293  59     1.616792960900    23.14142566   201.23765825
 Q    225 224 226     4.610041031120   124.79769221   215.00684636
 Q    296 225 224     2.851984297715    92.49383719   115.32374426
 Q    296 225 224     1.565852206856    70.31845650   127.79292750
 Q     77  29   5     4.074934907236   101.09908937    76.87904773
 Q    299  77  29     2.976243670849   135.45113726    77.91335004
 Q    300 299  77     1.588943943909    23.73144028   113.47072881
 Q    177 176  92     4.381801836330    97.41496640   322.94548735
 Q    302 177 176     2.909257779501   142.17246113   273.97969888
 Q    303 302 177     1.611704867541    25.84336483   114.84219708
 Q    248 221 125     6.573286794929    76.77862341   220.07865029
 Q    305 248 221     3.036114247896    80.65261300   244.26559120
 Q    305 248 221     1.594328688891   102.04876569   252.18522652
 Q    103 101  30     4.268397335709    78.14779056   178.66108505
 Q    308 103 101     3.011905720133   122.33776113   190.54369467
 Q    308 103 101     1.604376374786   145.69034950   186.12528013
 Q    284 242  82     4.806038350751    96.67439986   105.61964920
 Q    311 284 242     2.957768533376   129.07407880    28.83668984
 Q    311 284 242     1.616351153825   146.79813495    54.88576810
 Q     91  89  26     5.619481244859   154.80882059   214.28810860
 Q    314  91  89     2.868029079585    51.91435678   155.75479039
 Q    314  91  89     1.581622880237    25.60745034   154.56699681
 Q    155  39  38     8.025153173163   100.32881203   315.49410854
 Q    317 155  39     2.903113876336    93.83101181    96.12419783
 Q    318 317 155     1.598355342757    25.51133573   114.69150519
 Q    210 209  69     6.720680216894    80.44120758    71.25762509
 Q    320 210 209     2.881569019704   101.06276665   253.40306889
 Q    320 210 209     1.582187241675    79.70606413   238.25571238
 Q     93  92  34     4.276087394913   156.77375969   127.74652492
 Q    323  93  92     2.920345373681    79.93394381   215.19508938
 Q    323  93  92     1.606489519171    70.98677381   189.80031019
 Q    177 176  92     4.402737463580   171.33393004   284.28154537
 Q    326 177 178     2.966930212007    81.73072706   180.66740545
 Q    326 177 178     1.617345050027    60.11625530   170.32177365
 Q     66  65   3     3.558008562812   148.78858134    65.61140019
 Q    329  66  65     3.040756672061    75.97536381   186.94708022
 Q    330 329  66     1.601034152474    22.73005813    80.65007586
 Q     98  64  62     3.441896362563   116.88872055   107.09875929
 Q    332  98  64     2.916368491803   145.14458423    44.78956153
 Q    333 332  98     1.576647788791    24.30199757   208.83652186
 Q    235 234 233     4.304968677040   108.28261105   186.79923435
 Q    335 235 234     2.701779725076   143.33209812    15.65208427
 Q    335 235 234     1.517204142344   168.99889178    51.82573065
 Q    106 105 104     4.000242698031   114.45446626   221.39680538
 Q    338 106 105     2.751288095845   127.66730551    86.10271494
 Q    339 338 106     1.498732730580    25.72947335   173.75024917
 Q    172 171 170     4.524976750748   127.51460572   240.00480804
 Q    341 172 171     3.026690054912   153.46517407   246.92571193
 Q    342 341 172     1.594552658645    20.53533627   165.97615147
 Q    272 174 173     5.265422705072   118.96873146   226.09879912
 Q    344 272 174     2.682146558810    96.76123476    45.03154492
 Q    344 272 174     1.512961524972    90.77567439    15.84523569
 Q    248 221 125     3.725685053192   129.52373889    25.42583723
 Q    347 248 221     3.037466571908   142.20036004    59.77036781
 Q    347 248 221     1.638840407766   157.79533352    26.13912652
 Q    200 152 154     4.266305250586    80.77516002    49.34819204
 Q    350 200 152     3.042283009078    80.25341823   224.82046058
 Q    351 350 200     1.580380575665    23.04761809   308.85429001
 Q    232 230 131     3.702995389429    97.66931318    50.75692869
 Q    353 232 230     3.073115378894   144.53094886   213.85960602
 Q    353 232 230     1.643084001226   162.82384319   242.23761609
 Q    151 149  58     3.862676027922   104.61723680    80.01820275
 Q    356 151 149     3.184735219583   146.25162790   339.72853534
 Q    357 356 151     1.665748299465    20.43006152   127.48140887
 Q     68  22  20     3.641929311170   115.96424560    95.35820090
 Q    359  68  22     3.084713832630   134.23988341   273.69418233
 Q    360 359  68     1.636769030404    21.55240858   138.13205326
 Q    139 138 137     3.930130639592    84.88351260   171.88158444
 Q    362 139 138     2.997108031407   146.31346203   354.72175826
 Q    363 362 139     1.602260443478    22.66379060   226.13152296
 Q    224  51  50     5.078267618177   121.91109166   359.30609970
 Q    365 224  51     2.884913129640    84.99100061   262.65327220
 Q    365 224  51     1.575061509622    97.68692611   240.57481277
 Q    208 206 207     4.126012652238   128.83227893   171.53550814
 Q    368 208 206     3.024329418079   132.48834241   176.27954072
 Q    368 208 206     1.638840407766   154.34149711   194.81794397
 Q    326 177 178     5.668201959171   138.71932119    83.76498064
 Q    371 326 177     3.168434556350    99.35627715   294.40876041
 Q    371 326 177     1.676007046477    95.14364641   314.14259676
 Q    318 317 155     4.087141691676    79.56324933     1.12641266
 Q    374 318 317     2.893996962512   150.36625245   125.32133463
 Q    375 374 318     1.587369952494    25.11367670   265.44714606
 Q    364 363 362     3.690969430798   123.51492741   215.42429678
 Q    377 364 363     2.889427718261   139.34631188   297.61155531
 Q    378 377 364     1.584893379185    25.04479358   180.89500547
 Q    267 266 140     3.825190343288    96.03743412   249.62957879
 Q    380 267 266     2.975343642502   104.90926822   124.75816090
 Q    381 380 267     1.589505705972    23.22779884   160.20865255
 Q    318 317 155     4.884311497582    99.48744067    71.73897791
 Q    383 318 317     2.809851829133   112.49490755   131.11981719
 Q    383 318 317     1.551993314707   125.33514023   156.90316096
 Q    347 248 221     4.233872256445   112.63926499   239.83522016
 Q    386 347 248     2.950757588254   131.53867807   109.44483087
 Q    386 347 248     1.598355342757   150.25899357    87.30954598
 Q    321 320 210     4.814798205493   134.70406840   168.23047109
 Q    389 321 320     2.796156184330    76.30751924   261.56685883
 Q    389 321 320     1.531028077766    51.58611123   248.69521327
 Q    271 270 269     4.446963669967    84.78952901   122.65483122
 Q    392 271 270     2.741666359423    99.73158069    74.54579146
 Q    393 392 271     1.482441673591    27.54789990   205.96350729
 Q    118 116 110     4.147808961599    99.72154524   267.73885251
 Q    395 118 116     3.022203268405   148.14486577   322.85256369
 Q    395 118 116     1.626043180008   173.31076015   340.77215990
 Q    242  82  80     4.150261949761   111.78813485   337.89345884
 Q    398 242  82     2.865600050319    88.77842387   217.66963820
 Q    398 242  82     1.597237846051    62.42141226   226.30099889
 Q    143 102 101     6.515692403435   172.03210391    50.56862811
 Q    401 143 145     3.036878678940    18.45716810    46.85660887
 Q    401 143 145     1.605377684642    20.37921046   112.67738948
 Q    316 314  91     3.735640141220    88.74283040   286.86226869
 Q    404 316 314     2.922056824086   153.22134427    71.48136214
 Q    405 404 316     1.578571841939    23.75995938   226.38673863
 Q    189 188  63     4.575518303857   143.78802111   184.44719692
 Q    407 189 188     2.657535507956    85.86712536    87.64158422
 Q    408 407 189     1.487611809076    28.09636370    37.26078015
 Q    346 344 272     3.884065332386   111.87456158   256.44722851
 Q    410 346 344     3.058497082552   163.17072219   272.94831644
 Q    410 346 344     1.631086546328   174.37262441    75.79964325
 Q    331 330 329     3.601849737891   112.06781643   111.81878780
 Q    413 331 330     2.775453838951    89.51491895   304.75970079
 Q    414 413 331     1.540909155735    27.18626198   188.69773878
 Q    306 305 248     4.188973444066   121.52344956   311.87116195
 Q    416 306 305     2.919244625726    91.83076879   144.91377506
 Q    417 416 306     1.609487635968    27.56120227   344.56608392
 Q    218  37  35     5.208552835888   142.76847108    46.09495378
 Q    419 218  37     2.895970619082   115.27575188   214.51527574
 Q    420 419 218     1.592423674138    24.99899191   115.66337988
 Q    327 326 177     4.090635125103   133.34579597   161.19675091
 Q    422 327 326     3.131419327148    77.72525730   140.01154957
 Q    422 327 326     1.659304374732    61.31966719   154.29952303
 Q    109 107  83     4.550631607124   104.86101393   203.96688492
 Q    425 109 107     2.830365665985   128.22735982    59.99684068
 Q    426 425 109     1.554866846727    26.62293594   177.18952716
 Q    203 180 179     4.645844716274   106.55767769   247.44182494
 Q    428 203 180     2.835722809886    65.46212373     5.07600987
 Q    428 203 180     1.562199003380    63.37834565   336.21613995
 Q    213 212 170     5.915355961326    90.20476053   116.47335264
 Q    431 213 212     2.938873504144   161.82611792   244.17553378
 Q    432 431 213     1.596119566949    24.87440540    12.97957966
 Q    162 161 101     3.786673571524    92.06338567   279.47692666
 Q    434 162 161     2.940999184014   112.96964403   272.78464819
 Q    434 162 161     1.591077584570   114.37891021   297.90777994
 Q    209  69  68     5.098864923606   136.95154966   333.01952585
 Q    437 209  69     2.930111625750    61.93988690   102.17478708
 Q    437 209  69     1.596007695944    38.55352863   115.07110765
 Q    288 287 269     4.320287572623    72.70847099   217.40024853
 Q    440 288 287     2.915082493476    64.97558935   180.93090004
 Q    441 440 288     1.559338983034    25.15266702   275.13498485
 Q    403 401 143     4.982466416924   131.33673193   140.62286903
 Q    443 403 401     2.951483630731   100.48518392   134.94444471
 Q    443 403 401     1.617345050027   124.89106137   136.83374251
 Q    194  69  68     3.943238595209    99.67374688   104.85414757
 Q    446 194  69     2.947124692895    73.53053700   199.31974428
 Q    447 446 194     1.609709496557    24.19100503    69.95006306
 Q    343 342 341     4.504926370801   106.96075986   209.23250637
 Q    449 343 342     2.737234221863   139.97976628   287.73861050
 Q    450 449 343     1.535918437719    27.87355578   167.43864286
 Q    305 248 221     4.808415481632    85.33071255    69.08012551
 Q    452 305 248     2.950455017825    93.90854336     0.95283223
 Q    453 452 305     1.598355342757    23.70058028    25.62648423
 Q    375 374 318     5.963186444228   107.51014784   279.01311041
 Q    455 375 374     2.922789996052    38.34021438    57.36227849
 Q    456 455 375     1.580832435739    23.09050891   176.32229175
 Q    165 164  56     4.136903581295   138.98652099   355.20840380
 Q    458 165 164     3.032642485292    80.05059093   205.27615100
 Q    458 165 164     1.660487633002    65.95421405   226.71560837
 Q    373 371 326     3.956934910261   129.20612091    68.09998057
 Q    461 373 371     2.896956943133   137.64153074    71.76880460
 Q    462 461 373     1.573019657329    26.07513555   172.85134238
 Q    428 203 180     5.305387190034    97.56438635   148.40295179
 Q    464 428 203     2.786625296077    73.86076185   101.89007951
 Q    464 428 203     1.543803319203    49.12945855   110.68505881
 Q    410 346 344     4.954471277855    80.56140305   348.21242063
 Q    467 410 346     2.932304549814   112.14442341   323.01214243
 Q    467 410 346     1.587144969153   106.31826001   296.68992695
 Q    134 114 113     4.709173259523    90.22986667   141.05462004
 Q    470 134 114     3.137912863968    97.02661468   108.35366490
 Q    470 134 114     1.665319480228   102.30459768   128.53537990
 Q    183 182  78     3.859855256487   111.13921165   211.82620355
 Q    473 183 182     3.028930955795   146.22068111    86.51438545
 Q    474 473 183     1.628347524167    22.64158718   191.48921862
 Q    398 242  82     6.666743827597   100.20857578   130.31354880
 Q    476 398 242     2.890354500118    56.60968162   333.61560580
 Q    476 398 242     1.630101028537    53.64893281   300.04178400
 Q    450 449 343     5.141340215282   131.86617846   135.91537449
 Q    479 450 449     2.882126640815    95.80931095    84.10737408
 Q    480 479 450     1.585231321557    25.53866095   199.64029595
 Q    292 290 135     4.330772420440   130.49630043   162.46793997
 Q    482 292 290     2.970959612228   126.05917179   104.63940924
 Q    483 482 292     1.613587118912    24.23712116   167.17845136
 Q    230 131  75     4.093209621973    59.25105421   198.58362780
 Q    485 230 131     2.883427337372    92.89459939    58.29729433
 Q    485 230 131     1.614250918921    70.08014825    42.98581818
 Q    415 414 413     3.568431459641    87.83755427   169.13162014
 Q    488 415 414     2.720811911419   152.62302623   205.69464283
 Q    489 488 415     1.525653983230    29.18863069   130.79548336
 Q    449 343 342     4.419899356697    76.57111276    66.82139361
 Q    491 449 343     2.906678921927   158.25102138   131.21508095
 Q    491 449 343     1.572565552337   146.61522521    83.02666847
 Q    398 242  82     5.151644381715   141.04218629    45.74141238
 Q    494 398 242     2.742773274745    71.15904799    25.17772569
 Q    495 494 398     1.540097815343    27.69102661   330.67483189
 Q    133 132 131     4.278299902145   105.84635338   240.05520055
 Q    497 133 132     2.961870682202   162.60642513   201.20777704
 Q    497 133 132     1.561284366883   151.11597342   262.57704888
 Q    271 270 269     3.804361809300   103.43382356   189.37840827
 Q    500 271 270     3.056219437642   160.91927255   124.74981649
 Q    501 500 271     1.633165130919    23.90620883   207.83967987
 Q    303 302 177     5.568378756608    92.48892736   223.56848042
 Q    503 303 302     3.110078179582    74.92119665   104.69271749
 Q    503 303 302     1.648833429686    90.42342098   117.22697610
 Q    226 225 224     3.866972588459   130.59441685   139.86342190
 Q    506 226 225     2.836667137998   139.22348691   314.82225916
 Q    506 226 225     1.572224887521   161.37057775   279.92711423
 Q     86  25  23     3.672394798344   118.64705440     0.31015013
 Q    509  86  25     2.931512849799   150.42454621   322.81898305
 Q    509  86  25     1.601368688605   156.14291497   269.42644689
 Q    113  49  47     4.665021583100    30.53728017   124.09689004
 Q    512 113  49     2.976183677427    82.71508194   251.34370745
 Q    513 512 113     1.622305397489    23.84998805   198.14831003
 Q    494 398 242     4.978953219316   154.27163355   174.40190688
 Q    515 494 398     2.877724693778    62.61356237   349.64220320
 Q    515 494 398     1.564026671748    38.28798693     2.03896567
 Q    272 174 173     4.177534437537   129.83064444     3.34559202
 Q    518 272 174     3.032112544947    81.09453686   234.55750236
 Q    518 272 174     1.590404112547    73.33968397   256.44489084
 Q     74  12  10     2.884170329183   102.78725900   281.97201951
 Q    521  74  12     3.077063758366   139.86152762   107.95088788
 Q    521  74  12     1.653159380790   161.62521446   107.05042182
 Q     56  20  14     4.385060529999    72.54073230   253.84009355
 Q    524  56  20     2.953297956024   143.10422879   228.17200290
 Q    524  56  20     1.619220745023   145.85685137   186.04631954
 Q    297 296 225     4.350845633077   129.99303287   227.21977045
 Q    527 297 296     3.104849367180    69.54969807   155.96972503
 Q    528 527 297     1.604487662295    21.25746202    32.44177647
 Q     85  83  16     4.315573492683   135.10675442   199.55087947
 Q    530  85  83     2.738342928780    74.01892740   248.39607700
 Q    530  85  83     1.530678168476    56.78823530   224.15118839
 Q    187 185  53     3.643595851366    88.39671131   284.47819477
 Q    533 187 185     2.846218655987   147.10438959   173.42340821
 Q    534 533 187     1.556588419699    24.38062724   175.22847248
 Q     63  62  27     4.085656077952   108.24115269    72.09303075
 Q    536  63  62     2.972401650712    92.40998965    60.47087442
 Q    537 536  63     1.601145672284    23.55267136   229.08281219
 Q    357 356 151     5.016644546208   162.47615335   188.46740112
 Q    539 357 356     2.892947909791    82.23345711   113.26871914
 Q    539 357 356     1.587144969153    56.86022334   111.46469441
 Q    129 128  51     5.814893356287    77.67308771   255.02245813
 Q    542 129 128     2.907108890388   104.12979647    56.60312786
 Q    543 542 129     1.597908437857    25.18058316   284.48794742
 Q    463 462 461     7.299921799933   123.97614503   216.02305685
 Q    545 463 462     2.839435355346   122.19542361   174.04283591
 Q    546 545 463     1.569610667573    25.32417790    93.34040335
 Q    478 476 398     3.862352437477    81.34546087   248.44526353
 Q    548 478 476     2.999251970980   132.70287408   100.61465693
 Q    548 478 476     1.606711793751   154.62396050   103.59006748
 Q    459 458 165     5.613886240366   105.68156369   136.47567510
 Q    551 459 458     2.916184812477    36.80749898   348.64683925
 Q    551 459 458     1.568927980770    63.06088762   351.14199246
 Q    526 524  56     3.800840142600   110.15078782   284.03503596
 Q    554 526 524     2.894367125633   111.87942248   141.17564095
 Q    554 526 524     1.596566972583   134.68692213   156.26845746
 Q    315 314  91     4.006085694644   121.71766000   206.22707218
 Q    557 315 314     2.714438823802    94.87915786   163.11909558
 Q    558 557 315     1.504796407659    27.23699591   280.75399295
 Q    202 200 152     3.434418034635    99.13579459   339.87687837
 Q    560 202 200     3.115298215797   150.63367050   218.87907551
 Q    560 202 200     1.611040018478   167.45450714   257.34811101
 Q    108 107  83     3.655582281551   155.03664258    56.51523704
 Q    563 108 107     2.994187424679    89.03538271   126.30613755
 Q    564 563 108     1.615135561222    23.65906808   267.62374038
 Q    205 204 203     4.651567692097    91.05184144   169.74073675
 Q    566 205 204     2.824745532950   129.84783067   150.20761731
 Q    567 566 205     1.550381810423    25.81295618   164.09353802
 Q    563 108 107     4.556513359651    90.36483000   271.79216141
 Q    569 563 108     2.845653998524    75.45615821    46.46477645
 Q    569 563 108     1.552453437254    62.99321575    22.87643755
 Q    202 200 152     4.258807160481   100.72490591    75.32329234
 Q    572 202 200     2.941727634946   154.33319064   210.55131559
 Q    572 202 200     1.624944724718   167.86688699   133.71589736
 Q    117 116 110     4.865668669770   137.86464430   323.99602364
 Q    575 117 116     2.836667137998    63.19429387   212.65173413
 Q    575 117 116     1.575741539089    45.10370527   187.60652064
 Q    441 440 288     4.836222328955   138.38719121    50.67460429
 Q    578 441 440     2.941059895150    80.29265079   201.55176314
 Q    579 578 441     1.597908437857    25.49070092    45.97533962
 Q    291 290 135     4.057634106555   111.46570937   300.65598052
 Q    581 291 290     2.928648764139    80.73257054   190.81084104
 Q    582 581 291     1.566308258186    24.62654700   312.14581861
 Q    445 443 403     3.746426741651   100.83635823   195.15206318
 Q    584 445 443     2.885841361347   141.22150562   340.53843131
 Q    585 584 445     1.534406420413    25.54170257   181.84869894
 Q    334 333 332     3.617826271307    96.96888169   229.50882779
 Q    587 334 333     2.895292326388   138.15799831   355.03468630
 Q    588 587 334     1.604487662295    25.75848113   169.43820626
 Q    510 509  86     4.360847590261   148.75440386    57.52047047
 Q    590 510 509     3.214423598325    57.76921710   303.00064102
 Q    591 590 510     1.649807757657    17.67996763    19.71339286
 Q     71   8   7     3.375476195476   111.60463170   123.40941712
 Q    593  71   8     2.841698254686   131.74152879   224.51482257
 Q    594 593  71     1.553947894609    28.51104802   169.39898540
 Q    361 360 359     4.182233337618   101.87949180   158.16030674
 Q    596 361 360     2.917959894964   143.15015974   197.95135335
 Q    596 361 360     1.553832987381   165.57572310   166.22737800
 Q    175 174 173     3.857541610498    88.13500693   269.05721802
 Q    599 175 174     2.943911906241   134.25433465   265.53379470
 Q    600 599 175     1.587594903951    25.00598960   214.42645554
 Q    558 557 315     5.172087563929   101.00967816   103.18577326
 Q    602 558 557     2.952995645887    68.77900089   217.26184008
 Q    602 558 557     1.589281024975    55.76710556   193.62574292
 Q    547 546 545     4.020811465331    95.67631921   213.79786962
 Q    605 547 546     2.977083451816   146.45034623    87.15135736
 Q    606 605 547     1.596678804403    23.49990051   241.14268823
 Q    326 177 178     4.914559714653   136.94095256   353.78701833
 Q    608 326 177     2.522341998373    77.01474156   295.59688983
 Q    609 608 326     1.437186110332    31.53625451    31.57750959
 Q    427 426 425     3.925266417740   129.10082516   213.03540457
 Q    611 427 426     3.045392019279   139.13701391   235.37436937
 Q    612 611 427     1.610707491036    21.19370904   153.91225886
 Q    481 480 479     3.993809999130   127.60727959   133.99903527
 Q    614 481 480     2.774424320174   141.01827960   340.15723836
 Q    614 481 480     1.539402040374   165.13247934     6.34704137
 Q    239  62  27     4.060053620263    87.74487564   205.03013188
 Q    617 239  62     3.125883502833    92.90963846    87.10427946
 Q    618 617 239     1.692017346023    22.58513914    60.06181444
 Q    112 111 110     3.992871031343   112.10894335   135.30212075
 Q    620 112 111     3.098517045201   134.73454221   136.44613744
 Q    621 620 112     1.648833429686    22.96090301   145.48324833
 Q    198 197  71     4.295335447380   137.63871350   100.76710927
 Q    623 198 197     2.950394500016    80.09244544   310.36663953
 Q    624 623 198     1.598355342757    23.89147322   295.18861787
 Q    295 294 293     3.989112950031   124.87170011   192.08819296
 Q    626 295 294     2.840944155181   159.06879925   162.19630153
 Q    626 295 294     1.567561715215   168.41566662    60.42794038
 Q    577 575 117     6.063518399842    88.99346036   209.28013040
 Q    629 577 575     2.933400397083    80.85051047   354.98602588
 Q    629 577 575     1.594216692214    75.16648979   332.06182272
 Q    205 204 203     3.941064514495    84.80041189   251.42081400
 Q    632 205 204     2.901206624477   112.93501336    61.12315308
 Q    632 205 204     1.562084703105   136.02423243    48.86190219
 Q    556 554 526     3.541106769600   105.33914723   104.19466756
 Q    635 556 554     2.718973790920   138.04637867   354.76005539
 Q    635 556 554     1.527759141127   166.55119281   343.29048460

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
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Atom 448Q    basis set group =>   4
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Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
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Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
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Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
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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
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Atom 478Q    basis set group =>   4
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Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
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Atom 485Q    basis set group =>   4
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Atom 490Q    basis set group =>   4
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Atom 492Q    basis set group =>   4
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Atom 494Q    basis set group =>   4
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Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
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Atom 505Q    basis set group =>   4
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Atom 507Q    basis set group =>   4
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Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
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Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4

-------------------------------------
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 final038.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    637
Number of basis functions                   ...   2772
Number of shells                            ...   1108
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    255319
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    303260
          la=0 lb=0:  67366 shell pairs
          la=1 lb=0:  73162 shell pairs
          la=1 lb=1:  19899 shell pairs
          la=2 lb=0:  38146 shell pairs
          la=2 lb=1:  21635 shell pairs
          la=2 lb=2:   5754 shell pairs
          la=3 lb=0:  15093 shell pairs
          la=3 lb=1:   8734 shell pairs
          la=3 lb=2:   4592 shell pairs
          la=3 lb=3:    938 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5334.285189139829 Eh

SHARK setup successfully completed in   8.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 355.2 MB


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

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


General Settings:
 Integral files         IntName         .... final038.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5334.2851891398 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                        ... 1.873e-06
Time for diagonalization                   ...    1.058 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.223 sec
Total time needed                          ...    2.324 sec

Time for model grid setup =    1.946 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    339.965858157
     EX              =   -294.722652232
     EC              =    -11.611426228
     EX+EC           =   -306.334078460
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.6 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                  ...   437706
Total number of batches                      ...     7029
Average number of points per batch           ...       62
Average number of grid points per atom       ...      687
Time for grid setup =    6.807 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                  ...    55615
Total number of batches                      ...     1102
Average number of points per batch           ...       50
Average number of grid points per atom       ...       87
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                  ...   121119
Total number of batches                      ...     2083
Average number of points per batch           ...       58
Average number of grid points per atom       ...      190
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                  ...   258745
Total number of batches                      ...     4219
Average number of points per batch           ...       61
Average number of grid points per atom       ...      406
UseSFitting                                  ... on

Time for X-Grid setup             =   12.909 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2694.4085960130   0.000000000000 1.36100039  0.00153967  0.3970991 0.7000
  1  -2695.9339832846  -1.525387271604 0.99415980  0.00114651  0.1531055 0.7000
                               ***Turning on DIIS***
  2  -2696.4181443184  -0.484161033864 0.45338672  0.00080073  0.0325736 0.0000
  3  -2697.2920879687  -0.873943650245 0.97098131  0.00104246  0.0882774 0.0000
  4  -2697.4571994903  -0.165111521570 0.21991018  0.00025827  0.0165937 0.0000
  5  -2697.4629222965  -0.005722806244 0.06354624  0.00007457  0.0062908 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  -2697.46331434  -0.0003920442  0.000197  0.000197  0.009651  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2697.46338486  -0.0000705162  0.000085  0.000265  0.019389  0.000041
  8  -2697.46338710  -0.0000022404  0.000110  0.000086  0.006091  0.000010
  9  -2697.46339333  -0.0000062346  0.000020  0.000048  0.005320  0.000010
 10  -2697.46339347  -0.0000001431  0.000014  0.000017  0.009592  0.000009
 11  -2697.46339357  -0.0000000953  0.000003  0.000013  0.007762  0.000007
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.903822678 Eh
New exchange energy                            =    -59.903690500 Eh
Exchange energy change after final integration =      0.000132178 Eh
Total energy after final integration           =  -2697.463261408 Eh
Final COS-X integration done in                =    87.403 sec

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

Total Energy       :        -2697.46326141 Eh          -73401.70701 eV

Components:
Nuclear Repulsion  :         5334.28518914 Eh          145153.27945 eV
Electronic Energy  :        -8031.74845055 Eh         -218554.98646 eV
One Electron Energy:       -14460.74446084 Eh         -393496.86177 eV
Two Electron Energy:         6428.99601029 Eh          174941.87531 eV
Max COSX asymmetry :            0.00002257 Eh               0.00061 eV

Virial components:
Potential Energy   :        -5208.97709115 Eh         -141743.47275 eV
Kinetic Energy     :         2511.51382975 Eh           68341.76574 eV
Virial Ratio       :            2.07403878


DFT components:
N(Alpha)           :      170.000522392014 electrons
N(Beta)            :      170.000522392014 electrons
N(Total)           :      340.001044784029 electrons
E(X)               :     -238.599299817341 Eh       
E(C)               :      -13.778136483504 Eh       
E(XC)              :     -252.377436300846 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.5900e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7615e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.3885e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7352e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final038.orca.gbw) ****
             **** DENSITY final038.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final038.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final038.orca.gbw) ****
             **** DENSITY final038.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.171463      -521.6820 
   1   2.0000     -19.168263      -521.5950 
   2   2.0000     -19.161516      -521.4114 
   3   2.0000     -19.160056      -521.3716 
   4   2.0000     -19.158990      -521.3426 
   5   2.0000     -19.156589      -521.2773 
   6   2.0000     -19.155141      -521.2379 
   7   2.0000     -19.152623      -521.1694 
   8   2.0000     -19.149658      -521.0887 
   9   2.0000     -19.148522      -521.0578 
  10   2.0000     -19.145809      -520.9839 
  11   2.0000     -19.145333      -520.9710 
  12   2.0000     -19.144865      -520.9583 
  13   2.0000     -19.144220      -520.9407 
  14   2.0000     -19.143589      -520.9235 
  15   2.0000     -19.140762      -520.8466 
  16   2.0000     -19.139955      -520.8247 
  17   2.0000     -19.139224      -520.8048 
  18   2.0000     -19.138459      -520.7840 
  19   2.0000     -19.137580      -520.7600 
  20   2.0000     -19.132188      -520.6133 
  21   2.0000     -19.130018      -520.5542 
  22   2.0000     -19.127459      -520.4846 
  23   2.0000     -19.126167      -520.4495 
  24   2.0000     -19.125748      -520.4381 
  25   2.0000     -19.123176      -520.3681 
  26   2.0000     -19.122915      -520.3610 
  27   2.0000     -19.121495      -520.3223 
  28   2.0000     -19.120246      -520.2883 
  29   2.0000     -19.119240      -520.2610 
  30   2.0000     -19.107723      -519.9476 
  31   2.0000     -10.210669      -277.8464 
  32   2.0000     -10.210132      -277.8318 
  33   2.0000     -10.169013      -276.7129 
  34   2.0000     -10.166438      -276.6428 
  35   2.0000      -1.053898       -28.6780 
  36   2.0000      -1.053651       -28.6713 
  37   2.0000      -1.048204       -28.5231 
  38   2.0000      -1.045735       -28.4559 
  39   2.0000      -1.041075       -28.3291 
  40   2.0000      -1.040258       -28.3069 
  41   2.0000      -1.038233       -28.2518 
  42   2.0000      -1.035700       -28.1828 
  43   2.0000      -1.032993       -28.1092 
  44   2.0000      -1.031518       -28.0690 
  45   2.0000      -1.030550       -28.0427 
  46   2.0000      -1.028477       -27.9863 
  47   2.0000      -1.025704       -27.9108 
  48   2.0000      -1.024663       -27.8825 
  49   2.0000      -1.023646       -27.8548 
  50   2.0000      -1.021740       -27.8030 
  51   2.0000      -1.021103       -27.7856 
  52   2.0000      -1.020243       -27.7622 
  53   2.0000      -1.017933       -27.6994 
  54   2.0000      -1.017662       -27.6920 
  55   2.0000      -1.016615       -27.6635 
  56   2.0000      -1.015116       -27.6227 
  57   2.0000      -1.014909       -27.6171 
  58   2.0000      -1.013871       -27.5888 
  59   2.0000      -1.013617       -27.5819 
  60   2.0000      -1.010344       -27.4929 
  61   2.0000      -1.009783       -27.4776 
  62   2.0000      -1.001330       -27.2476 
  63   2.0000      -0.997875       -27.1536 
  64   2.0000      -0.996514       -27.1165 
  65   2.0000      -0.987568       -26.8731 
  66   2.0000      -0.787516       -21.4294 
  67   2.0000      -0.700206       -19.0536 
  68   2.0000      -0.632371       -17.2077 
  69   2.0000      -0.579421       -15.7669 
  70   2.0000      -0.568104       -15.4589 
  71   2.0000      -0.567409       -15.4400 
  72   2.0000      -0.564684       -15.3658 
  73   2.0000      -0.555903       -15.1269 
  74   2.0000      -0.555240       -15.1088 
  75   2.0000      -0.554965       -15.1014 
  76   2.0000      -0.551375       -15.0037 
  77   2.0000      -0.551224       -14.9996 
  78   2.0000      -0.548293       -14.9198 
  79   2.0000      -0.548077       -14.9139 
  80   2.0000      -0.544824       -14.8254 
  81   2.0000      -0.540156       -14.6984 
  82   2.0000      -0.538432       -14.6515 
  83   2.0000      -0.536536       -14.5999 
  84   2.0000      -0.534919       -14.5559 
  85   2.0000      -0.533785       -14.5250 
  86   2.0000      -0.533511       -14.5176 
  87   2.0000      -0.530704       -14.4412 
  88   2.0000      -0.529515       -14.4088 
  89   2.0000      -0.527902       -14.3649 
  90   2.0000      -0.526044       -14.3144 
  91   2.0000      -0.524666       -14.2769 
  92   2.0000      -0.523486       -14.2448 
  93   2.0000      -0.521470       -14.1899 
  94   2.0000      -0.520851       -14.1731 
  95   2.0000      -0.519324       -14.1315 
  96   2.0000      -0.517727       -14.0881 
  97   2.0000      -0.516480       -14.0541 
  98   2.0000      -0.514172       -13.9913 
  99   2.0000      -0.511186       -13.9101 
 100   2.0000      -0.497461       -13.5366 
 101   2.0000      -0.468903       -12.7595 
 102   2.0000      -0.462997       -12.5988 
 103   2.0000      -0.460879       -12.5412 
 104   2.0000      -0.457851       -12.4588 
 105   2.0000      -0.448336       -12.1998 
 106   2.0000      -0.444611       -12.0985 
 107   2.0000      -0.442504       -12.0411 
 108   2.0000      -0.441093       -12.0028 
 109   2.0000      -0.438724       -11.9383 
 110   2.0000      -0.435835       -11.8597 
 111   2.0000      -0.433491       -11.7959 
 112   2.0000      -0.431464       -11.7407 
 113   2.0000      -0.427028       -11.6200 
 114   2.0000      -0.421321       -11.4647 
 115   2.0000      -0.419114       -11.4047 
 116   2.0000      -0.417607       -11.3637 
 117   2.0000      -0.413617       -11.2551 
 118   2.0000      -0.413277       -11.2458 
 119   2.0000      -0.411517       -11.1980 
 120   2.0000      -0.410332       -11.1657 
 121   2.0000      -0.409139       -11.1332 
 122   2.0000      -0.406466       -11.0605 
 123   2.0000      -0.405666       -11.0387 
 124   2.0000      -0.404764       -11.0142 
 125   2.0000      -0.403240       -10.9727 
 126   2.0000      -0.401271       -10.9191 
 127   2.0000      -0.400712       -10.9039 
 128   2.0000      -0.396765       -10.7965 
 129   2.0000      -0.395861       -10.7719 
 130   2.0000      -0.393062       -10.6958 
 131   2.0000      -0.378294       -10.2939 
 132   2.0000      -0.377634       -10.2759 
 133   2.0000      -0.373063       -10.1516 
 134   2.0000      -0.367387        -9.9971 
 135   2.0000      -0.366493        -9.9728 
 136   2.0000      -0.359409        -9.7800 
 137   2.0000      -0.357742        -9.7347 
 138   2.0000      -0.351947        -9.5770 
 139   2.0000      -0.350828        -9.5465 
 140   2.0000      -0.350522        -9.5382 
 141   2.0000      -0.348491        -9.4829 
 142   2.0000      -0.347348        -9.4518 
 143   2.0000      -0.345648        -9.4056 
 144   2.0000      -0.345422        -9.3994 
 145   2.0000      -0.344224        -9.3668 
 146   2.0000      -0.343039        -9.3346 
 147   2.0000      -0.342562        -9.3216 
 148   2.0000      -0.340900        -9.2764 
 149   2.0000      -0.337213        -9.1760 
 150   2.0000      -0.336755        -9.1636 
 151   2.0000      -0.336278        -9.1506 
 152   2.0000      -0.333188        -9.0665 
 153   2.0000      -0.331753        -9.0275 
 154   2.0000      -0.331230        -9.0132 
 155   2.0000      -0.329882        -8.9766 
 156   2.0000      -0.328201        -8.9308 
 157   2.0000      -0.326916        -8.8958 
 158   2.0000      -0.326225        -8.8770 
 159   2.0000      -0.323695        -8.8082 
 160   2.0000      -0.322188        -8.7672 
 161   2.0000      -0.318123        -8.6566 
 162   2.0000      -0.316328        -8.6077 
 163   2.0000      -0.315326        -8.5805 
 164   2.0000      -0.312259        -8.4970 
 165   2.0000      -0.306711        -8.3460 
 166   2.0000      -0.303332        -8.2541 
 167   2.0000      -0.300081        -8.1656 
 168   2.0000      -0.275913        -7.5080 
 169   2.0000      -0.270459        -7.3596 
 170   0.0000      -0.036275        -0.9871 
 171   0.0000      -0.023135        -0.6295 
 172   0.0000      -0.020821        -0.5666 
 173   0.0000      -0.015874        -0.4319 
 174   0.0000      -0.005653        -0.1538 
 175   0.0000      -0.001785        -0.0486 
 176   0.0000       0.005710         0.1554 
 177   0.0000       0.011064         0.3011 
 178   0.0000       0.016222         0.4414 
 179   0.0000       0.019887         0.5411 
 180   0.0000       0.023138         0.6296 
 181   0.0000       0.025930         0.7056 
 182   0.0000       0.034602         0.9416 
 183   0.0000       0.036756         1.0002 
 184   0.0000       0.037623         1.0238 
 185   0.0000       0.042911         1.1677 
 186   0.0000       0.048653         1.3239 
 187   0.0000       0.053076         1.4443 
 188   0.0000       0.055138         1.5004 
 189   0.0000       0.058606         1.5947 
 190   0.0000       0.059163         1.6099 
 191   0.0000       0.060863         1.6562 
 192   0.0000       0.065441         1.7807 
 193   0.0000       0.068320         1.8591 
 194   0.0000       0.070162         1.9092 
 195   0.0000       0.071320         1.9407 
 196   0.0000       0.073972         2.0129 
 197   0.0000       0.076320         2.0768 
 198   0.0000       0.078732         2.1424 
 199   0.0000       0.081471         2.2169 
 200   0.0000       0.083589         2.2746 
 201   0.0000       0.085492         2.3264 
 202   0.0000       0.086718         2.3597 
 203   0.0000       0.088364         2.4045 
 204   0.0000       0.089351         2.4314 
 205   0.0000       0.093218         2.5366 
 206   0.0000       0.093576         2.5463 
 207   0.0000       0.095599         2.6014 
 208   0.0000       0.096394         2.6230 
 209   0.0000       0.100193         2.7264 
 210   0.0000       0.104658         2.8479 
 211   0.0000       0.105844         2.8802 
 212   0.0000       0.106805         2.9063 
 213   0.0000       0.107618         2.9284 
 214   0.0000       0.110824         3.0157 
 215   0.0000       0.112911         3.0725 
 216   0.0000       0.114916         3.1270 
 217   0.0000       0.115142         3.1332 
 218   0.0000       0.117399         3.1946 
 219   0.0000       0.119496         3.2516 
 220   0.0000       0.120007         3.2656 
 221   0.0000       0.121687         3.3113 
 222   0.0000       0.123206         3.3526 
 223   0.0000       0.123757         3.3676 
 224   0.0000       0.126202         3.4341 
 225   0.0000       0.129653         3.5280 
 226   0.0000       0.130938         3.5630 
 227   0.0000       0.131977         3.5913 
 228   0.0000       0.133302         3.6273 
 229   0.0000       0.134495         3.6598 
 230   0.0000       0.136072         3.7027 
 231   0.0000       0.136746         3.7211 
 232   0.0000       0.137806         3.7499 
 233   0.0000       0.140769         3.8305 
 234   0.0000       0.141565         3.8522 
 235   0.0000       0.143025         3.8919 
 236   0.0000       0.145681         3.9642 
 237   0.0000       0.147649         4.0177 
 238   0.0000       0.147824         4.0225 
 239   0.0000       0.149513         4.0684 
 240   0.0000       0.151968         4.1353 
 241   0.0000       0.154455         4.2029 
 242   0.0000       0.156241         4.2515 
 243   0.0000       0.158004         4.2995 
 244   0.0000       0.158820         4.3217 
 245   0.0000       0.160396         4.3646 
 246   0.0000       0.161171         4.3857 
 247   0.0000       0.161523         4.3953 
 248   0.0000       0.164067         4.4645 
 249   0.0000       0.165374         4.5001 
 250   0.0000       0.166136         4.5208 
 251   0.0000       0.169422         4.6102 
 252   0.0000       0.170302         4.6341 
 253   0.0000       0.171775         4.6742 
 254   0.0000       0.171867         4.6767 
 255   0.0000       0.173500         4.7212 
 256   0.0000       0.175294         4.7700 
 257   0.0000       0.176526         4.8035 
 258   0.0000       0.177788         4.8379 
 259   0.0000       0.178510         4.8575 
 260   0.0000       0.180414         4.9093 
 261   0.0000       0.184280         5.0145 
 262   0.0000       0.185021         5.0347 
 263   0.0000       0.185776         5.0552 
 264   0.0000       0.187853         5.1117 
 265   0.0000       0.188298         5.1239 
 266   0.0000       0.190097         5.1728 
 267   0.0000       0.190896         5.1945 
 268   0.0000       0.193518         5.2659 
 269   0.0000       0.194508         5.2928 
 270   0.0000       0.196760         5.3541 
 271   0.0000       0.197525         5.3749 
 272   0.0000       0.199456         5.4275 
 273   0.0000       0.200795         5.4639 
 274   0.0000       0.202868         5.5203 
 275   0.0000       0.204129         5.5546 
 276   0.0000       0.204644         5.5686 
 277   0.0000       0.207455         5.6451 
 278   0.0000       0.207726         5.6525 
 279   0.0000       0.209873         5.7109 
 280   0.0000       0.212068         5.7707 
 281   0.0000       0.214368         5.8333 
 282   0.0000       0.215382         5.8609 
 283   0.0000       0.217151         5.9090 
 284   0.0000       0.218241         5.9387 
 285   0.0000       0.220861         6.0099 
 286   0.0000       0.221859         6.0371 
 287   0.0000       0.224432         6.1071 
 288   0.0000       0.227004         6.1771 
 289   0.0000       0.228157         6.2085 
 290   0.0000       0.228984         6.2310 
 291   0.0000       0.229872         6.2551 
 292   0.0000       0.231615         6.3026 
 293   0.0000       0.233248         6.3470 
 294   0.0000       0.234648         6.3851 
 295   0.0000       0.236272         6.4293 
 296   0.0000       0.236705         6.4411 
 297   0.0000       0.238316         6.4849 
 298   0.0000       0.239209         6.5092 
 299   0.0000       0.242452         6.5975 
 300   0.0000       0.245090         6.6692 
 301   0.0000       0.245441         6.6788 
 302   0.0000       0.247999         6.7484 
 303   0.0000       0.249234         6.7820 
 304   0.0000       0.250522         6.8171 
 305   0.0000       0.251449         6.8423 
 306   0.0000       0.253724         6.9042 
 307   0.0000       0.255904         6.9635 
 308   0.0000       0.256965         6.9924 
 309   0.0000       0.257704         7.0125 
 310   0.0000       0.258984         7.0473 
 311   0.0000       0.261490         7.1155 
 312   0.0000       0.262428         7.1410 
 313   0.0000       0.263979         7.1832 
 314   0.0000       0.264391         7.1944 
 315   0.0000       0.268265         7.2999 
 316   0.0000       0.269366         7.3298 
 317   0.0000       0.270461         7.3596 
 318   0.0000       0.271519         7.3884 
 319   0.0000       0.273095         7.4313 
 320   0.0000       0.275354         7.4928 
 321   0.0000       0.276212         7.5161 
 322   0.0000       0.278332         7.5738 
 323   0.0000       0.279009         7.5922 
 324   0.0000       0.281674         7.6647 
 325   0.0000       0.283617         7.7176 
 326   0.0000       0.283917         7.7258 
 327   0.0000       0.286400         7.7933 
 328   0.0000       0.286836         7.8052 
 329   0.0000       0.288487         7.8501 
 330   0.0000       0.290315         7.8999 
 331   0.0000       0.292633         7.9629 
 332   0.0000       0.294597         8.0164 
 333   0.0000       0.294989         8.0270 
 334   0.0000       0.298062         8.1107 
 335   0.0000       0.300037         8.1644 
 336   0.0000       0.301430         8.2023 
 337   0.0000       0.303635         8.2623 
 338   0.0000       0.305379         8.3098 
 339   0.0000       0.307887         8.3780 
 340   0.0000       0.310618         8.4523 
 341   0.0000       0.311104         8.4656 
 342   0.0000       0.316436         8.6107 
 343   0.0000       0.317316         8.6346 
 344   0.0000       0.319116         8.6836 
 345   0.0000       0.321211         8.7406 
 346   0.0000       0.321954         8.7608 
 347   0.0000       0.323987         8.8161 
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 1674   0.0000       4.032167       109.7208 
 1675   0.0000       4.034936       109.7962 
 1676   0.0000       4.036779       109.8463 
 1677   0.0000       4.038749       109.9000 
 1678   0.0000       4.040977       109.9606 
 1679   0.0000       4.042424       109.9999 
 1680   0.0000       4.043371       110.0257 
 1681   0.0000       4.045596       110.0863 
 1682   0.0000       4.048899       110.1762 
 1683   0.0000       4.050380       110.2165 
 1684   0.0000       4.051238       110.2398 
 1685   0.0000       4.052664       110.2786 
 1686   0.0000       4.055537       110.3568 
 1687   0.0000       4.057886       110.4207 
 1688   0.0000       4.060621       110.4951 
 1689   0.0000       4.061127       110.5089 
 1690   0.0000       4.061959       110.5315 
 1691   0.0000       4.063968       110.5862 
 1692   0.0000       4.065590       110.6303 
 1693   0.0000       4.069716       110.7426 
 1694   0.0000       4.071648       110.7952 
 1695   0.0000       4.074487       110.8724 
 1696   0.0000       4.076687       110.9323 
 1697   0.0000       4.076966       110.9399 
 1698   0.0000       4.077923       110.9659 
 1699   0.0000       4.081863       111.0731 
 1700   0.0000       4.082744       111.0971 
 1701   0.0000       4.083157       111.1083 
 1702   0.0000       4.085586       111.1744 
 1703   0.0000       4.088026       111.2408 
 1704   0.0000       4.091204       111.3273 
 1705   0.0000       4.094012       111.4037 
 1706   0.0000       4.095871       111.4543 
 1707   0.0000       4.098543       111.5270 
 1708   0.0000       4.098725       111.5320 
 1709   0.0000       4.102811       111.6432 
 1710   0.0000       4.105076       111.7048 
 1711   0.0000       4.107504       111.7709 
 1712   0.0000       4.108196       111.7897 
 1713   0.0000       4.109562       111.8269 
 1714   0.0000       4.111511       111.8799 
 1715   0.0000       4.113426       111.9320 
 1716   0.0000       4.114492       111.9610 
 1717   0.0000       4.116761       112.0228 
 1718   0.0000       4.118898       112.0809 
 1719   0.0000       4.120851       112.1341 
 1720   0.0000       4.122979       112.1920 
 1721   0.0000       4.127959       112.3275 
 1722   0.0000       4.129433       112.3676 
 1723   0.0000       4.130035       112.3840 
 1724   0.0000       4.131208       112.4159 
 1725   0.0000       4.133059       112.4663 
 1726   0.0000       4.138559       112.6159 
 1727   0.0000       4.141427       112.6940 
 1728   0.0000       4.143608       112.7533 
 1729   0.0000       4.145037       112.7922 
 1730   0.0000       4.148310       112.8813 
 1731   0.0000       4.149948       112.9258 
 1732   0.0000       4.151696       112.9734 
 1733   0.0000       4.157481       113.1308 
 1734   0.0000       4.159180       113.1771 
 1735   0.0000       4.160100       113.2021 
 1736   0.0000       4.163716       113.3005 
 1737   0.0000       4.165738       113.3555 
 1738   0.0000       4.167803       113.4117 
 1739   0.0000       4.171173       113.5034 
 1740   0.0000       4.174025       113.5810 
 1741   0.0000       4.177866       113.6855 
 1742   0.0000       4.181081       113.7730 
 1743   0.0000       4.185206       113.8853 
 1744   0.0000       4.187269       113.9414 
 1745   0.0000       4.189115       113.9916 
 1746   0.0000       4.192220       114.0761 
 1747   0.0000       4.197619       114.2230 
 1748   0.0000       4.198096       114.2360 
 1749   0.0000       4.199621       114.2775 
 1750   0.0000       4.203491       114.3828 
 1751   0.0000       4.206268       114.4584 
 1752   0.0000       4.209268       114.5400 
 1753   0.0000       4.210057       114.5615 
 1754   0.0000       4.214694       114.6877 
 1755   0.0000       4.216973       114.7497 
 1756   0.0000       4.221010       114.8595 
 1757   0.0000       4.223700       114.9327 
 1758   0.0000       4.226287       115.0031 
 1759   0.0000       4.230941       115.1298 
 1760   0.0000       4.232154       115.1628 
 1761   0.0000       4.234329       115.2219 
 1762   0.0000       4.236431       115.2791 
 1763   0.0000       4.239950       115.3749 
 1764   0.0000       4.242456       115.4431 
 1765   0.0000       4.243902       115.4824 
 1766   0.0000       4.247906       115.5914 
 1767   0.0000       4.252847       115.7258 
 1768   0.0000       4.253816       115.7522 
 1769   0.0000       4.260505       115.9342 
 1770   0.0000       4.261903       115.9723 
 1771   0.0000       4.266830       116.1064 
 1772   0.0000       4.268748       116.1585 
 1773   0.0000       4.271064       116.2216 
 1774   0.0000       4.276773       116.3769 
 1775   0.0000       4.279298       116.4456 
 1776   0.0000       4.280689       116.4835 
 1777   0.0000       4.282831       116.5418 
 1778   0.0000       4.285982       116.6275 
 1779   0.0000       4.287678       116.6737 
 1780   0.0000       4.292387       116.8018 
 1781   0.0000       4.294982       116.8724 
 1782   0.0000       4.298820       116.9768 
 1783   0.0000       4.301091       117.0386 
 1784   0.0000       4.301802       117.0580 
 1785   0.0000       4.309201       117.2593 
 1786   0.0000       4.309360       117.2637 
 1787   0.0000       4.312566       117.3509 
 1788   0.0000       4.314904       117.4145 
 1789   0.0000       4.317461       117.4841 
 1790   0.0000       4.325707       117.7085 
 1791   0.0000       4.328366       117.7808 
 1792   0.0000       4.330161       117.8297 
 1793   0.0000       4.333443       117.9190 
 1794   0.0000       4.336091       117.9910 
 1795   0.0000       4.338602       118.0594 
 1796   0.0000       4.342372       118.1620 
 1797   0.0000       4.347466       118.3006 
 1798   0.0000       4.351182       118.4017 
 1799   0.0000       4.356782       118.5541 
 1800   0.0000       4.358914       118.6121 
 1801   0.0000       4.361431       118.6806 
 1802   0.0000       4.364480       118.7635 
 1803   0.0000       4.368224       118.8654 
 1804   0.0000       4.372541       118.9829 
 1805   0.0000       4.376748       119.0974 
 1806   0.0000       4.378298       119.1396 
 1807   0.0000       4.386102       119.3519 
 1808   0.0000       4.390167       119.4625 
 1809   0.0000       4.393464       119.5522 
 1810   0.0000       4.399695       119.7218 
 1811   0.0000       4.404427       119.8505 
 1812   0.0000       4.406388       119.9039 
 1813   0.0000       4.414250       120.1178 
 1814   0.0000       4.421722       120.3212 
 1815   0.0000       4.425255       120.4173 
 1816   0.0000       4.432869       120.6245 
 1817   0.0000       4.436141       120.7135 
 1818   0.0000       4.440139       120.8223 
 1819   0.0000       4.445300       120.9628 
 1820   0.0000       4.450994       121.1177 
 1821   0.0000       4.453728       121.1921 
 1822   0.0000       4.459943       121.3612 
 1823   0.0000       4.466506       121.5398 
 1824   0.0000       4.471705       121.6813 
 1825   0.0000       4.478272       121.8600 
 1826   0.0000       4.480288       121.9148 
 1827   0.0000       4.484084       122.0181 
 1828   0.0000       4.487206       122.1031 
 1829   0.0000       4.492710       122.2528 
 1830   0.0000       4.495227       122.3213 
 1831   0.0000       4.497100       122.3723 
 1832   0.0000       4.506155       122.6187 
 1833   0.0000       4.517758       122.9345 
 1834   0.0000       4.520746       123.0157 
 1835   0.0000       4.525990       123.1584 
 1836   0.0000       4.530065       123.2693 
 1837   0.0000       4.534844       123.3994 
 1838   0.0000       4.539745       123.5327 
 1839   0.0000       4.545303       123.6840 
 1840   0.0000       4.546889       123.7271 
 1841   0.0000       4.555092       123.9504 
 1842   0.0000       4.559531       124.0712 
 1843   0.0000       4.563630       124.1827 
 1844   0.0000       4.578064       124.5755 
 1845   0.0000       4.582652       124.7003 
 1846   0.0000       4.591767       124.9483 
 1847   0.0000       4.597291       125.0987 
 1848   0.0000       4.599286       125.1529 
 1849   0.0000       4.602245       125.2335 
 1850   0.0000       4.605380       125.3188 
 1851   0.0000       4.608448       125.4023 
 1852   0.0000       4.616424       125.6193 
 1853   0.0000       4.618438       125.6741 
 1854   0.0000       4.624545       125.8403 
 1855   0.0000       4.631018       126.0164 
 1856   0.0000       4.638061       126.2080 
 1857   0.0000       4.642341       126.3245 
 1858   0.0000       4.647118       126.4545 
 1859   0.0000       4.653543       126.6293 
 1860   0.0000       4.658190       126.7558 
 1861   0.0000       4.662652       126.8772 
 1862   0.0000       4.663715       126.9061 
 1863   0.0000       4.667200       127.0010 
 1864   0.0000       4.671964       127.1306 
 1865   0.0000       4.678543       127.3096 
 1866   0.0000       4.683716       127.4504 
 1867   0.0000       4.686251       127.5194 
 1868   0.0000       4.691197       127.6540 
 1869   0.0000       4.694527       127.7446 
 1870   0.0000       4.696591       127.8007 
 1871   0.0000       4.702531       127.9624 
 1872   0.0000       4.705874       128.0533 
 1873   0.0000       4.707128       128.0875 
 1874   0.0000       4.711574       128.2085 
 1875   0.0000       4.713564       128.2626 
 1876   0.0000       4.715391       128.3123 
 1877   0.0000       4.722460       128.5047 
 1878   0.0000       4.724200       128.5520 
 1879   0.0000       4.725086       128.5761 
 1880   0.0000       4.727262       128.6353 
 1881   0.0000       4.730185       128.7149 
 1882   0.0000       4.737673       128.9186 
 1883   0.0000       4.738045       128.9287 
 1884   0.0000       4.742278       129.0439 
 1885   0.0000       4.744325       129.0996 
 1886   0.0000       4.746878       129.1691 
 1887   0.0000       4.748429       129.2113 
 1888   0.0000       4.751668       129.2995 
 1889   0.0000       4.753716       129.3552 
 1890   0.0000       4.757506       129.4583 
 1891   0.0000       4.758865       129.4953 
 1892   0.0000       4.762887       129.6047 
 1893   0.0000       4.764498       129.6486 
 1894   0.0000       4.766839       129.7123 
 1895   0.0000       4.768387       129.7544 
 1896   0.0000       4.774388       129.9177 
 1897   0.0000       4.775277       129.9419 
 1898   0.0000       4.779986       130.0700 
 1899   0.0000       4.780368       130.0804 
 1900   0.0000       4.782712       130.1442 
 1901   0.0000       4.784481       130.1924 
 1902   0.0000       4.787192       130.2661 
 1903   0.0000       4.789341       130.3246 
 1904   0.0000       4.792553       130.4120 
 1905   0.0000       4.794970       130.4778 
 1906   0.0000       4.797571       130.5485 
 1907   0.0000       4.798789       130.5817 
 1908   0.0000       4.802461       130.6816 
 1909   0.0000       4.805924       130.7758 
 1910   0.0000       4.806983       130.8046 
 1911   0.0000       4.808606       130.8488 
 1912   0.0000       4.812873       130.9649 
 1913   0.0000       4.816617       131.0668 
 1914   0.0000       4.820261       131.1660 
 1915   0.0000       4.821303       131.1943 
 1916   0.0000       4.822493       131.2267 
 1917   0.0000       4.824457       131.2802 
 1918   0.0000       4.827903       131.3739 
 1919   0.0000       4.830084       131.4333 
 1920   0.0000       4.835677       131.5855 
 1921   0.0000       4.839380       131.6862 
 1922   0.0000       4.841230       131.7366 
 1923   0.0000       4.844853       131.8352 
 1924   0.0000       4.847715       131.9130 
 1925   0.0000       4.850016       131.9757 
 1926   0.0000       4.854017       132.0845 
 1927   0.0000       4.855312       132.1198 
 1928   0.0000       4.856883       132.1625 
 1929   0.0000       4.858147       132.1969 
 1930   0.0000       4.862586       132.3177 
 1931   0.0000       4.864844       132.3791 
 1932   0.0000       4.866737       132.4306 
 1933   0.0000       4.871035       132.5476 
 1934   0.0000       4.872237       132.5803 
 1935   0.0000       4.877631       132.7271 
 1936   0.0000       4.880870       132.8152 
 1937   0.0000       4.883413       132.8844 
 1938   0.0000       4.885487       132.9409 
 1939   0.0000       4.890936       133.0891 
 1940   0.0000       4.892756       133.1387 
 1941   0.0000       4.893915       133.1702 
 1942   0.0000       4.896862       133.2504 
 1943   0.0000       4.902231       133.3965 
 1944   0.0000       4.906301       133.5072 
 1945   0.0000       4.911246       133.6418 
 1946   0.0000       4.912358       133.6720 
 1947   0.0000       4.914063       133.7185 
 1948   0.0000       4.917555       133.8135 
 1949   0.0000       4.921277       133.9147 
 1950   0.0000       4.923568       133.9771 
 1951   0.0000       4.927745       134.0908 
 1952   0.0000       4.928694       134.1166 
 1953   0.0000       4.935443       134.3002 
 1954   0.0000       4.939939       134.4226 
 1955   0.0000       4.941810       134.4735 
 1956   0.0000       4.943836       134.5286 
 1957   0.0000       4.950653       134.7141 
 1958   0.0000       4.951435       134.7354 
 1959   0.0000       4.954849       134.8283 
 1960   0.0000       4.956225       134.8657 
 1961   0.0000       4.960330       134.9775 
 1962   0.0000       4.962251       135.0297 
 1963   0.0000       4.967510       135.1728 
 1964   0.0000       4.970126       135.2440 
 1965   0.0000       4.971963       135.2940 
 1966   0.0000       4.975230       135.3829 
 1967   0.0000       4.979381       135.4958 
 1968   0.0000       4.983478       135.6073 
 1969   0.0000       4.992213       135.8450 
 1970   0.0000       4.998728       136.0223 
 1971   0.0000       4.999190       136.0349 
 1972   0.0000       5.001920       136.1092 
 1973   0.0000       5.004380       136.1761 
 1974   0.0000       5.007623       136.2644 
 1975   0.0000       5.011828       136.3788 
 1976   0.0000       5.014477       136.4509 
 1977   0.0000       5.018633       136.5639 
 1978   0.0000       5.025540       136.7519 
 1979   0.0000       5.028212       136.8246 
 1980   0.0000       5.034780       137.0033 
 1981   0.0000       5.036853       137.0598 
 1982   0.0000       5.039775       137.1393 
 1983   0.0000       5.046129       137.3121 
 1984   0.0000       5.049516       137.4043 
 1985   0.0000       5.055015       137.5539 
 1986   0.0000       5.056083       137.5830 
 1987   0.0000       5.062666       137.7621 
 1988   0.0000       5.063445       137.7833 
 1989   0.0000       5.069868       137.9581 
 1990   0.0000       5.072060       138.0178 
 1991   0.0000       5.083502       138.3291 
 1992   0.0000       5.085816       138.3921 
 1993   0.0000       5.090157       138.5102 
 1994   0.0000       5.092712       138.5797 
 1995   0.0000       5.097198       138.7018 
 1996   0.0000       5.099725       138.7706 
 1997   0.0000       5.102036       138.8335 
 1998   0.0000       5.106833       138.9640 
 1999   0.0000       5.111199       139.0828 
 2000   0.0000       5.115533       139.2007 
 2001   0.0000       5.120243       139.3289 
 2002   0.0000       5.123343       139.4132 
 2003   0.0000       5.127059       139.5144 
 2004   0.0000       5.131764       139.6424 
 2005   0.0000       5.133601       139.6924 
 2006   0.0000       5.138747       139.8324 
 2007   0.0000       5.141129       139.8972 
 2008   0.0000       5.143748       139.9685 
 2009   0.0000       5.146013       140.0301 
 2010   0.0000       5.152678       140.2115 
 2011   0.0000       5.155735       140.2947 
 2012   0.0000       5.161314       140.4465 
 2013   0.0000       5.164593       140.5357 
 2014   0.0000       5.167876       140.6251 
 2015   0.0000       5.173202       140.7700 
 2016   0.0000       5.175585       140.8348 
 2017   0.0000       5.180330       140.9639 
 2018   0.0000       5.183672       141.0549 
 2019   0.0000       5.190665       141.2452 
 2020   0.0000       5.197153       141.4217 
 2021   0.0000       5.200083       141.5015 
 2022   0.0000       5.203995       141.6079 
 2023   0.0000       5.212812       141.8478 
 2024   0.0000       5.216745       141.9548 
 2025   0.0000       5.221613       142.0873 
 2026   0.0000       5.237059       142.5076 
 2027   0.0000       5.240126       142.5911 
 2028   0.0000       5.241489       142.6282 
 2029   0.0000       5.247649       142.7958 
 2030   0.0000       5.253823       142.9638 
 2031   0.0000       5.261605       143.1756 
 2032   0.0000       5.268304       143.3578 
 2033   0.0000       5.278783       143.6430 
 2034   0.0000       5.287591       143.8827 
 2035   0.0000       5.292508       144.0165 
 2036   0.0000       5.298800       144.1877 
 2037   0.0000       5.305386       144.3669 
 2038   0.0000       5.306221       144.3896 
 2039   0.0000       5.310585       144.5084 
 2040   0.0000       5.317404       144.6939 
 2041   0.0000       5.324963       144.8996 
 2042   0.0000       5.328101       144.9850 
 2043   0.0000       5.330771       145.0577 
 2044   0.0000       5.339815       145.3038 
 2045   0.0000       5.342415       145.3745 
 2046   0.0000       5.351619       145.6250 
 2047   0.0000       5.357853       145.7946 
 2048   0.0000       5.367420       146.0549 
 2049   0.0000       5.370449       146.1373 
 2050   0.0000       5.372500       146.1932 
 2051   0.0000       5.380109       146.4002 
 2052   0.0000       5.381578       146.4402 
 2053   0.0000       5.386440       146.5725 
 2054   0.0000       5.395135       146.8091 
 2055   0.0000       5.404504       147.0640 
 2056   0.0000       5.406088       147.1071 
 2057   0.0000       5.422631       147.5573 
 2058   0.0000       5.427208       147.6818 
 2059   0.0000       5.431509       147.7989 
 2060   0.0000       5.438839       147.9983 
 2061   0.0000       5.447852       148.2436 
 2062   0.0000       5.452881       148.3804 
 2063   0.0000       5.458977       148.5463 
 2064   0.0000       5.471693       148.8923 
 2065   0.0000       5.480221       149.1244 
 2066   0.0000       5.482473       149.1857 
 2067   0.0000       5.495402       149.5375 
 2068   0.0000       5.519150       150.1837 
 2069   0.0000       5.522911       150.2861 
 2070   0.0000       5.534344       150.5972 
 2071   0.0000       5.540497       150.7646 
 2072   0.0000       5.563886       151.4010 
 2073   0.0000       5.579155       151.8165 
 2074   0.0000       5.588514       152.0712 
 2075   0.0000       5.592643       152.1836 
 2076   0.0000       5.605226       152.5259 
 2077   0.0000       5.608578       152.6172 
 2078   0.0000       5.642801       153.5484 
 2079   0.0000       5.648339       153.6991 
 2080   0.0000       5.674788       154.4188 
 2081   0.0000       5.690334       154.8419 
 2082   0.0000       5.698574       155.0661 
 2083   0.0000       5.711559       155.4194 
 2084   0.0000       5.723689       155.7495 
 2085   0.0000       5.730069       155.9231 
 2086   0.0000       5.732029       155.9764 
 2087   0.0000       5.738931       156.1642 
 2088   0.0000       5.744074       156.3042 
 2089   0.0000       5.755817       156.6238 
 2090   0.0000       5.759746       156.7307 
 2091   0.0000       5.775094       157.1483 
 2092   0.0000       5.786910       157.4698 
 2093   0.0000       5.790677       157.5723 
 2094   0.0000       5.795562       157.7053 
 2095   0.0000       5.799635       157.8161 
 2096   0.0000       5.805806       157.9840 
 2097   0.0000       5.809558       158.0861 
 2098   0.0000       5.816979       158.2881 
 2099   0.0000       5.826377       158.5438 
 2100   0.0000       5.838203       158.8656 
 2101   0.0000       5.861181       159.4908 
 2102   0.0000       5.872909       159.8100 
 2103   0.0000       5.882913       160.0822 
 2104   0.0000       5.901812       160.5965 
 2105   0.0000       5.910389       160.8299 
 2106   0.0000       5.914074       160.9301 
 2107   0.0000       5.943118       161.7205 
 2108   0.0000       5.950356       161.9174 
 2109   0.0000       5.957904       162.1228 
 2110   0.0000       5.963409       162.2726 
 2111   0.0000       5.970843       162.4749 
 2112   0.0000       5.974278       162.5684 
 2113   0.0000       5.980735       162.7441 
 2114   0.0000       5.983696       162.8246 
 2115   0.0000       5.997216       163.1926 
 2116   0.0000       5.999819       163.2634 
 2117   0.0000       6.003094       163.3525 
 2118   0.0000       6.004490       163.3905 
 2119   0.0000       6.007576       163.4745 
 2120   0.0000       6.010442       163.5525 
 2121   0.0000       6.011733       163.5876 
 2122   0.0000       6.015987       163.7033 
 2123   0.0000       6.022141       163.8708 
 2124   0.0000       6.028136       164.0339 
 2125   0.0000       6.031117       164.1150 
 2126   0.0000       6.035800       164.2425 
 2127   0.0000       6.039679       164.3480 
 2128   0.0000       6.040422       164.3682 
 2129   0.0000       6.043624       164.4554 
 2130   0.0000       6.045240       164.4993 
 2131   0.0000       6.046048       164.5213 
 2132   0.0000       6.048405       164.5855 
 2133   0.0000       6.054918       164.7627 
 2134   0.0000       6.061051       164.9296 
 2135   0.0000       6.067991       165.1184 
 2136   0.0000       6.069268       165.1532 
 2137   0.0000       6.071981       165.2270 
 2138   0.0000       6.072295       165.2356 
 2139   0.0000       6.073833       165.2774 
 2140   0.0000       6.077532       165.3781 
 2141   0.0000       6.082903       165.5242 
 2142   0.0000       6.083925       165.5520 
 2143   0.0000       6.085794       165.6029 
 2144   0.0000       6.094914       165.8510 
 2145   0.0000       6.098914       165.9599 
 2146   0.0000       6.104207       166.1039 
 2147   0.0000       6.108791       166.2287 
 2148   0.0000       6.113008       166.3434 
 2149   0.0000       6.119365       166.5164 
 2150   0.0000       6.121255       166.5678 
 2151   0.0000       6.129671       166.7968 
 2152   0.0000       6.137672       167.0145 
 2153   0.0000       6.147497       167.2819 
 2154   0.0000       6.148141       167.2994 
 2155   0.0000       6.158259       167.5748 
 2156   0.0000       6.159359       167.6047 
 2157   0.0000       6.165486       167.7714 
 2158   0.0000       6.168255       167.8467 
 2159   0.0000       6.171058       167.9230 
 2160   0.0000       6.180225       168.1725 
 2161   0.0000       6.183131       168.2516 
 2162   0.0000       6.185679       168.3209 
 2163   0.0000       6.189435       168.4231 
 2164   0.0000       6.201500       168.7514 
 2165   0.0000       6.207847       168.9241 
 2166   0.0000       6.230669       169.5451 
 2167   0.0000       6.239306       169.7801 
 2168   0.0000       6.242538       169.8681 
 2169   0.0000       6.248300       170.0249 
 2170   0.0000       6.259163       170.3205 
 2171   0.0000       6.266122       170.5098 
 2172   0.0000       6.272177       170.6746 
 2173   0.0000       6.278439       170.8450 
 2174   0.0000       6.287562       171.0933 
 2175   0.0000       6.291504       171.2005 
 2176   0.0000       6.296337       171.3320 
 2177   0.0000       6.307880       171.6462 
 2178   0.0000       6.311637       171.7484 
 2179   0.0000       6.315651       171.8576 
 2180   0.0000       6.326000       172.1392 
 2181   0.0000       6.333304       172.3380 
 2182   0.0000       6.341222       172.5534 
 2183   0.0000       6.343887       172.6259 
 2184   0.0000       6.347485       172.7239 
 2185   0.0000       6.355584       172.9442 
 2186   0.0000       6.358334       173.0191 
 2187   0.0000       6.365924       173.2256 
 2188   0.0000       6.377042       173.5281 
 2189   0.0000       6.381338       173.6450 
 2190   0.0000       6.389607       173.8701 
 2191   0.0000       6.393472       173.9752 
 2192   0.0000       6.402808       174.2293 
 2193   0.0000       6.404056       174.2632 
 2194   0.0000       6.408269       174.3779 
 2195   0.0000       6.411731       174.4721 
 2196   0.0000       6.418595       174.6588 
 2197   0.0000       6.429999       174.9692 
 2198   0.0000       6.435703       175.1244 
 2199   0.0000       6.441086       175.2709 
 2200   0.0000       6.443901       175.3475 
 2201   0.0000       6.449050       175.4876 
 2202   0.0000       6.450946       175.5392 
 2203   0.0000       6.455088       175.6519 
 2204   0.0000       6.465484       175.9348 
 2205   0.0000       6.469846       176.0535 
 2206   0.0000       6.476513       176.2349 
 2207   0.0000       6.487220       176.5262 
 2208   0.0000       6.494318       176.7194 
 2209   0.0000       6.497176       176.7972 
 2210   0.0000       6.505975       177.0366 
 2211   0.0000       6.507604       177.0809 
 2212   0.0000       6.511821       177.1957 
 2213   0.0000       6.512814       177.2227 
 2214   0.0000       6.517923       177.3617 
 2215   0.0000       6.520209       177.4239 
 2216   0.0000       6.534648       177.8168 
 2217   0.0000       6.539460       177.9478 
 2218   0.0000       6.544874       178.0951 
 2219   0.0000       6.545964       178.1247 
 2220   0.0000       6.549803       178.2292 
 2221   0.0000       6.554800       178.3652 
 2222   0.0000       6.559509       178.4933 
 2223   0.0000       6.567083       178.6994 
 2224   0.0000       6.570294       178.7868 
 2225   0.0000       6.575540       178.9296 
 2226   0.0000       6.579801       179.0455 
 2227   0.0000       6.583216       179.1384 
 2228   0.0000       6.587794       179.2630 
 2229   0.0000       6.588735       179.2886 
 2230   0.0000       6.589634       179.3131 
 2231   0.0000       6.592275       179.3849 
 2232   0.0000       6.595422       179.4706 
 2233   0.0000       6.596209       179.4920 
 2234   0.0000       6.599883       179.5920 
 2235   0.0000       6.602792       179.6711 
 2236   0.0000       6.604716       179.7235 
 2237   0.0000       6.607272       179.7930 
 2238   0.0000       6.609277       179.8476 
 2239   0.0000       6.610215       179.8731 
 2240   0.0000       6.613149       179.9529 
 2241   0.0000       6.616379       180.0408 
 2242   0.0000       6.617755       180.0783 
 2243   0.0000       6.623064       180.2227 
 2244   0.0000       6.625562       180.2907 
 2245   0.0000       6.626735       180.3226 
 2246   0.0000       6.630467       180.4242 
 2247   0.0000       6.633208       180.4988 
 2248   0.0000       6.636216       180.5806 
 2249   0.0000       6.636622       180.5917 
 2250   0.0000       6.639515       180.6704 
 2251   0.0000       6.640787       180.7050 
 2252   0.0000       6.643955       180.7912 
 2253   0.0000       6.647068       180.8759 
 2254   0.0000       6.647366       180.8840 
 2255   0.0000       6.650040       180.9568 
 2256   0.0000       6.650703       180.9748 
 2257   0.0000       6.651406       180.9939 
 2258   0.0000       6.655635       181.1090 
 2259   0.0000       6.658254       181.1803 
 2260   0.0000       6.658364       181.1833 
 2261   0.0000       6.661228       181.2612 
 2262   0.0000       6.661442       181.2670 
 2263   0.0000       6.663973       181.3359 
 2264   0.0000       6.665822       181.3862 
 2265   0.0000       6.668960       181.4716 
 2266   0.0000       6.670999       181.5271 
 2267   0.0000       6.672027       181.5551 
 2268   0.0000       6.674971       181.6352 
 2269   0.0000       6.676397       181.6740 
 2270   0.0000       6.680231       181.7783 
 2271   0.0000       6.680608       181.7886 
 2272   0.0000       6.682805       181.8484 
 2273   0.0000       6.684508       181.8947 
 2274   0.0000       6.687224       181.9686 
 2275   0.0000       6.689442       182.0290 
 2276   0.0000       6.691915       182.0963 
 2277   0.0000       6.696812       182.2295 
 2278   0.0000       6.697049       182.2360 
 2279   0.0000       6.699766       182.3099 
 2280   0.0000       6.700302       182.3245 
 2281   0.0000       6.701537       182.3581 
 2282   0.0000       6.704659       182.4430 
 2283   0.0000       6.706716       182.4990 
 2284   0.0000       6.708699       182.5530 
 2285   0.0000       6.711625       182.6326 
 2286   0.0000       6.714652       182.7150 
 2287   0.0000       6.716877       182.7755 
 2288   0.0000       6.719596       182.8495 
 2289   0.0000       6.721162       182.8921 
 2290   0.0000       6.721503       182.9014 
 2291   0.0000       6.723188       182.9472 
 2292   0.0000       6.726442       183.0358 
 2293   0.0000       6.726837       183.0465 
 2294   0.0000       6.728815       183.1004 
 2295   0.0000       6.730135       183.1363 
 2296   0.0000       6.730991       183.1596 
 2297   0.0000       6.736566       183.3113 
 2298   0.0000       6.737981       183.3498 
 2299   0.0000       6.738901       183.3748 
 2300   0.0000       6.739349       183.3870 
 2301   0.0000       6.742629       183.4763 
 2302   0.0000       6.745443       183.5528 
 2303   0.0000       6.749538       183.6643 
 2304   0.0000       6.752215       183.7371 
 2305   0.0000       6.755837       183.8357 
 2306   0.0000       6.757041       183.8684 
 2307   0.0000       6.758466       183.9072 
 2308   0.0000       6.759918       183.9467 
 2309   0.0000       6.763047       184.0319 
 2310   0.0000       6.766258       184.1192 
 2311   0.0000       6.766857       184.1355 
 2312   0.0000       6.770128       184.2246 
 2313   0.0000       6.771405       184.2593 
 2314   0.0000       6.773473       184.3156 
 2315   0.0000       6.777007       184.4117 
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 2317   0.0000       6.782326       184.5565 
 2318   0.0000       6.786858       184.6798 
 2319   0.0000       6.789078       184.7402 
 2320   0.0000       6.791776       184.8136 
 2321   0.0000       6.795397       184.9121 
 2322   0.0000       6.796780       184.9498 
 2323   0.0000       6.799825       185.0326 
 2324   0.0000       6.800755       185.0579 
 2325   0.0000       6.804510       185.1601 
 2326   0.0000       6.805134       185.1771 
 2327   0.0000       6.808496       185.2686 
 2328   0.0000       6.809684       185.3009 
 2329   0.0000       6.816555       185.4879 
 2330   0.0000       6.817572       185.5156 
 2331   0.0000       6.820636       185.5989 
 2332   0.0000       6.824758       185.7111 
 2333   0.0000       6.824783       185.7118 
 2334   0.0000       6.827527       185.7864 
 2335   0.0000       6.828455       185.8117 
 2336   0.0000       6.829855       185.8498 
 2337   0.0000       6.833057       185.9369 
 2338   0.0000       6.836773       186.0380 
 2339   0.0000       6.837986       186.0711 
 2340   0.0000       6.839981       186.1254 
 2341   0.0000       6.842281       186.1879 
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 2344   0.0000       6.851081       186.4274 
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 2346   0.0000       6.853537       186.4942 
 2347   0.0000       6.856610       186.5779 
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 2354   0.0000       6.876127       187.1089 
 2355   0.0000       6.878286       187.1677 
 2356   0.0000       6.883639       187.3133 
 2357   0.0000       6.886316       187.3862 
 2358   0.0000       6.887156       187.4090 
 2359   0.0000       6.891150       187.5177 
 2360   0.0000       6.896863       187.6732 
 2361   0.0000       6.898742       187.7243 
 2362   0.0000       6.899178       187.7362 
 2363   0.0000       6.903508       187.8540 
 2364   0.0000       6.906925       187.9470 
 2365   0.0000       6.909472       188.0163 
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 2367   0.0000       6.920151       188.3069 
 2368   0.0000       6.921574       188.3456 
 2369   0.0000       6.925976       188.4654 
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 2371   0.0000       6.932504       188.6430 
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 2373   0.0000       6.935388       188.7215 
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 2376   0.0000       6.948389       189.0753 
 2377   0.0000       6.951955       189.1723 
 2378   0.0000       6.954882       189.2520 
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 2380   0.0000       6.962554       189.4607 
 2381   0.0000       6.970419       189.6747 
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 2384   0.0000       6.980077       189.9375 
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 2386   0.0000       6.982327       189.9988 
 2387   0.0000       6.988047       190.1544 
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 2390   0.0000       7.004864       190.6120 
 2391   0.0000       7.010014       190.7522 
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 2393   0.0000       7.024212       191.1385 
 2394   0.0000       7.028362       191.2514 
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 2397   0.0000       7.046251       191.7382 
 2398   0.0000       7.048663       191.8039 
 2399   0.0000       7.053920       191.9469 
 2400   0.0000       7.058213       192.0637 
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 2404   0.0000       7.071060       192.4133 
 2405   0.0000       7.075289       192.5284 
 2406   0.0000       7.078022       192.6028 
 2407   0.0000       7.093845       193.0333 
 2408   0.0000       7.094525       193.0518 
 2409   0.0000       7.104405       193.3207 
 2410   0.0000       7.105445       193.3490 
 2411   0.0000       7.112941       193.5530 
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 2413   0.0000       7.128504       193.9765 
 2414   0.0000       7.132268       194.0789 
 2415   0.0000       7.139991       194.2890 
 2416   0.0000       7.145006       194.4255 
 2417   0.0000       7.162607       194.9044 
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 2419   0.0000       7.177041       195.2972 
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 2421   0.0000       7.185094       195.5164 
 2422   0.0000       7.189512       195.6366 
 2423   0.0000       7.200121       195.9252 
 2424   0.0000       7.206198       196.0906 
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 2426   0.0000       7.213510       196.2896 
 2427   0.0000       7.215972       196.3566 
 2428   0.0000       7.225036       196.6032 
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 2437   0.0000       7.309330       198.8970 
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 2455   0.0000       7.401661       201.4094 
 2456   0.0000       7.404078       201.4752 
 2457   0.0000       7.410091       201.6388 
 2458   0.0000       7.412791       201.7123 
 2459   0.0000       7.418218       201.8600 
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 2462   0.0000       7.435398       202.3275 
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 2476   0.0000       7.509342       204.3396 
 2477   0.0000       7.517256       204.5549 
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 2479   0.0000       7.531542       204.9437 
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 2484   0.0000       7.571486       206.0306 
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 2487   0.0000       7.585140       206.4022 
 2488   0.0000       7.602135       206.8646 
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 2491   0.0000       7.640973       207.9215 
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 2493   0.0000       7.705146       209.6677 
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 2496   0.0000       7.896873       214.8849 
 2497   0.0000       8.069744       219.5889 
 2498   0.0000       8.077865       219.8099 
 2499   0.0000       8.100242       220.4188 
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 2505   0.0000       8.198987       223.1058 
 2506   0.0000       8.210206       223.4111 
 2507   0.0000       8.222423       223.7435 
 2508   0.0000       8.226474       223.8537 
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 2510   0.0000       8.238091       224.1699 
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 2512   0.0000       8.247547       224.4272 
 2513   0.0000       8.250903       224.5185 
 2514   0.0000       8.293962       225.6902 
 2515   0.0000       8.300754       225.8750 
 2516   0.0000       8.306417       226.0291 
 2517   0.0000       8.315883       226.2867 
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 2519   0.0000       8.329771       226.6646 
 2520   0.0000       8.335755       226.8274 
 2521   0.0000       8.349972       227.2143 
 2522   0.0000       8.411022       228.8755 
 2523   0.0000       8.419668       229.1108 
 2524   0.0000       8.440532       229.6785 
 2525   0.0000       8.457483       230.1398 
 2526   0.0000       8.511227       231.6023 
 2527   0.0000      12.721410       346.1672 
 2528   0.0000      13.135998       357.4487 
 2529   0.0000      13.327089       362.6485 
 2530   0.0000      13.338853       362.9686 
 2531   0.0000      13.415789       365.0622 
 2532   0.0000      13.455578       366.1449 
 2533   0.0000      13.572326       369.3218 
 2534   0.0000      13.605309       370.2193 
 2535   0.0000      13.636532       371.0689 
 2536   0.0000      13.713786       373.1711 
 2537   0.0000      13.721493       373.3808 
 2538   0.0000      13.763269       374.5176 
 2539   0.0000      13.803181       375.6036 
 2540   0.0000      13.858315       377.1039 
 2541   0.0000      13.864567       377.2741 
 2542   0.0000      13.903289       378.3277 
 2543   0.0000      13.938545       379.2871 
 2544   0.0000      14.044039       382.1577 
 2545   0.0000      14.124347       384.3430 
 2546   0.0000      14.250063       387.7639 
 2547   0.0000      14.286880       388.7658 
 2548   0.0000      14.326929       389.8555 
 2549   0.0000      14.508598       394.7990 
 2550   0.0000      14.569629       396.4598 
 2551   0.0000      14.580725       396.7617 
 2552   0.0000      14.694782       399.8653 
 2553   0.0000      14.774067       402.0228 
 2554   0.0000      14.788526       402.4163 
 2555   0.0000      14.905408       405.5968 
 2556   0.0000      15.107841       411.1052 
 2557   0.0000      15.448859       420.3848 
 2558   0.0000      15.754874       428.7119 
 2559   0.0000      15.906817       432.8465 
 2560   0.0000      16.501161       449.0194 
 2561   0.0000      16.628294       452.4789 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.105196
   1 H :    0.151645
   2 H :    0.212977
   3 C :   -0.372957
   4 H :    0.141417
   5 H :    0.210959
   6 C :   -0.246571
   7 H :    0.172642
   8 H :    0.149104
   9 C :   -0.245911
  10 H :    0.157711
  11 H :    0.194763
  12 O :   -0.377327
  13 H :    0.162759
  14 O :   -0.754968
  15 H :    0.280433
  16 O :   -0.502435
  17 H :    0.222005
  18 H :    0.310302
  19 O :   -0.629514
  20 H :    0.293086
  21 H :    0.293722
  22 O :   -0.505207
  23 H :    0.231638
  24 H :    0.242698
  25 O :   -0.580036
  26 H :    0.234939
  27 H :    0.332124
  28 O :   -0.530152
  29 H :    0.222037
  30 H :    0.271726
  31 O :   -0.587576
  32 H :    0.296473
  33 H :    0.253259
  34 O :   -0.531926
  35 H :    0.287306
  36 H :    0.258982
  37 O :   -0.417812
  38 H :    0.228209
  39 H :    0.207134
  40 O :   -0.572038
  41 H :    0.281441
  42 H :    0.304312
  43 O :   -0.656662
  44 H :    0.315627
  45 H :    0.339822
  46 O :   -0.533804
  47 H :    0.264436
  48 H :    0.284291
  49 O :   -0.549321
  50 H :    0.343291
  51 H :    0.235918
  52 O :   -0.509541
  53 H :    0.211248
  54 H :    0.308155
  55 O :   -0.602393
  56 H :    0.312675
  57 H :    0.260248
  58 O :   -0.685348
  59 H :    0.335599
  60 H :    0.362307
  61 O :   -0.582449
  62 H :    0.318806
  63 H :    0.267168
  64 O :   -0.569888
  65 H :    0.273116
  66 H :    0.273975
  67 O :   -0.554557
  68 H :    0.292349
  69 H :    0.306145
  70 O :   -0.661889
  71 H :    0.283764
  72 H :    0.363209
  73 O :   -0.533133
  74 H :    0.298118
  75 H :    0.252908
  76 O :   -0.536829
  77 H :    0.300867
  78 H :    0.228554
  79 O :   -0.582289
  80 H :    0.309858
  81 H :    0.308891
  82 O :   -0.634341
  83 H :    0.327703
  84 H :    0.325964
  85 O :   -0.564765
  86 H :    0.278772
  87 H :    0.296883
  88 O :   -0.521788
  89 H :    0.262918
  90 H :    0.233991
  91 O :   -0.515941
  92 H :    0.274353
  93 H :    0.255294
  94 O :   -0.458576
  95 H :    0.317827
  96 H :    0.154942
  97 O :   -0.566937
  98 H :    0.241207
  99 H :    0.317966
 100 O :   -0.638244
 101 H :    0.328702
 102 H :    0.334257
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.690534
   1 H :    0.174088
   2 H :    0.151985
   3 C :   -0.418700
   4 H :    0.151084
   5 H :    0.184251
   6 C :   -0.397979
   7 H :    0.216523
   8 H :    0.172380
   9 C :   -0.647056
  10 H :    0.140249
  11 H :    0.156149
  12 O :    0.296689
  13 H :   -0.062051
  14 O :    0.247971
  15 H :   -0.018026
  16 O :    0.304314
  17 H :   -0.148886
  18 H :   -0.145765
  19 O :    0.260045
  20 H :   -0.088689
  21 H :   -0.182366
  22 O :    0.281356
  23 H :   -0.201028
  24 H :   -0.128931
  25 O :    0.237407
  26 H :   -0.096070
  27 H :   -0.110238
  28 O :    0.271354
  29 H :   -0.150066
  30 H :   -0.117310
  31 O :    0.296609
  32 H :   -0.089332
  33 H :   -0.178121
  34 O :    0.245628
  35 H :   -0.097577
  36 H :   -0.154125
  37 O :    0.304891
  38 H :   -0.088171
  39 H :   -0.192166
  40 O :    0.220810
  41 H :   -0.119202
  42 H :   -0.024333
  43 O :    0.171566
  44 H :   -0.106632
  45 H :   -0.026335
  46 O :    0.248140
  47 H :   -0.093074
  48 H :   -0.077729
  49 O :    0.284506
  50 H :   -0.025921
  51 H :   -0.175800
  52 O :    0.255751
  53 H :   -0.137496
  54 H :   -0.102724
  55 O :    0.263014
  56 H :   -0.181162
  57 H :   -0.168046
  58 O :    0.181743
  59 H :   -0.113601
  60 H :   -0.065641
  61 O :    0.235168
  62 H :   -0.108166
  63 H :   -0.134963
  64 O :    0.232688
  65 H :   -0.083076
  66 H :   -0.144205
  67 O :    0.274970
  68 H :   -0.085801
  69 H :   -0.146977
  70 O :    0.171257
  71 H :   -0.138019
  72 H :   -0.059363
  73 O :    0.175647
  74 H :   -0.118792
  75 H :   -0.034703
  76 O :    0.258280
  77 H :   -0.099416
  78 H :   -0.219721
  79 O :    0.279029
  80 H :   -0.052413
  81 H :   -0.062445
  82 O :    0.143938
  83 H :   -0.042686
  84 H :   -0.091649
  85 O :    0.180120
  86 H :   -0.097160
  87 H :   -0.088045
  88 O :    0.217668
  89 H :   -0.141820
  90 H :   -0.153923
  91 O :    0.267965
  92 H :   -0.103327
  93 H :   -0.133517
  94 O :    0.316873
  95 H :   -0.113742
  96 H :   -0.152169
  97 O :    0.225580
  98 H :   -0.168669
  99 H :   -0.100466
 100 O :    0.209284
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 154 Q :    0.664500
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 514 Q :    0.664500
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 518 Q :    0.664500
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 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
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 526 Q :    0.664500
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 528 Q :   -1.329000
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 533 Q :    0.664500
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 535 Q :    0.664500
 536 Q :    0.664500
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 538 Q :    0.664500
 539 Q :    0.664500
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 542 Q :    0.664500
 543 Q :   -1.329000
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 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
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 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
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 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
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 590 Q :    0.664500
 591 Q :   -1.329000
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 596 Q :    0.664500
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 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
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 620 Q :    0.664500
 621 Q :   -1.329000
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 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.581065  s :     2.581065
      pz      :     0.754672  p :     2.533582
      px      :     0.875446
      py      :     0.903464
      dz2     :     0.289999  d :     1.081942
      dxz     :     0.212191
      dyz     :     0.262971
      dx2y2   :     0.229392
      dxy     :     0.087389
      f0      :     0.097240  f :     0.493944
      f+1     :     0.114725
      f-1     :     0.127123
      f+2     :     0.047981
      f-2     :     0.046563
      f+3     :     0.023468
      f-3     :     0.036843
  1 H s       :     0.658514  s :     0.658514
      pz      :     0.028706  p :     0.141337
      px      :     0.074440
      py      :     0.038192
      dz2     :     0.003168  d :     0.026061
      dxz     :     0.006430
      dyz     :     0.000245
      dx2y2   :     0.007968
      dxy     :     0.008250
  2 H s       :     0.645342  s :     0.645342
      pz      :     0.039220  p :     0.176766
      px      :     0.038274
      py      :     0.099272
      dz2     :     0.003530  d :     0.025908
      dxz     :     0.001006
      dyz     :     0.006305
      dx2y2   :     0.007634
      dxy     :     0.007432
  3 C s       :     2.571645  s :     2.571645
      pz      :     0.884696  p :     2.610486
      px      :     0.866401
      py      :     0.859390
      dz2     :     0.225033  d :     0.881278
      dxz     :     0.152816
      dyz     :     0.206888
      dx2y2   :     0.208439
      dxy     :     0.088102
      f0      :     0.065921  f :     0.355291
      f+1     :     0.058408
      f-1     :     0.086447
      f+2     :     0.052411
      f-2     :     0.035208
      f+3     :     0.021517
      f-3     :     0.035379
  4 H s       :     0.656773  s :     0.656773
      pz      :     0.042154  p :     0.161700
      px      :     0.074124
      py      :     0.045422
      dz2     :     0.003454  d :     0.030444
      dxz     :     0.009086
      dyz     :     0.000255
      dx2y2   :     0.007766
      dxy     :     0.009883
  5 H s       :     0.650620  s :     0.650620
      pz      :     0.033962  p :     0.139358
      px      :     0.042663
      py      :     0.062734
      dz2     :     0.003368  d :     0.025771
      dxz     :     0.000651
      dyz     :     0.007015
      dx2y2   :     0.007543
      dxy     :     0.007193
  6 C s       :     2.579526  s :     2.579526
      pz      :     0.870310  p :     2.597034
      px      :     0.873935
      py      :     0.852789
      dz2     :     0.178822  d :     0.863874
      dxz     :     0.198434
      dyz     :     0.172228
      dx2y2   :     0.149957
      dxy     :     0.164433
      f0      :     0.065859  f :     0.357546
      f+1     :     0.066542
      f-1     :     0.051649
      f+2     :     0.053833
      f-2     :     0.031692
      f+3     :     0.032839
      f-3     :     0.055132
  7 H s       :     0.637844  s :     0.637844
      pz      :     0.043078  p :     0.124808
      px      :     0.031963
      py      :     0.049767
      dz2     :     0.004332  d :     0.020825
      dxz     :     0.002305
      dyz     :     0.004972
      dx2y2   :     0.004693
      dxy     :     0.004523
  8 H s       :     0.647201  s :     0.647201
      pz      :     0.038164  p :     0.151347
      px      :     0.043329
      py      :     0.069853
      dz2     :     0.003789  d :     0.029072
      dxz     :     0.001170
      dyz     :     0.007742
      dx2y2   :     0.008296
      dxy     :     0.008075
  9 C s       :     2.579508  s :     2.579508
      pz      :     0.756141  p :     2.537683
      px      :     0.929430
      py      :     0.852111
      dz2     :     0.254428  d :     1.054294
      dxz     :     0.243118
      dyz     :     0.175872
      dx2y2   :     0.188481
      dxy     :     0.192395
      f0      :     0.102355  f :     0.475571
      f+1     :     0.078814
      f-1     :     0.071729
      f+2     :     0.076118
      f-2     :     0.049096
      f+3     :     0.032209
      f-3     :     0.065249
 10 H s       :     0.672810  s :     0.672810
      pz      :     0.058128  p :     0.157246
      px      :     0.050256
      py      :     0.048861
      dz2     :     0.006567  d :     0.029696
      dxz     :     0.007408
      dyz     :     0.006190
      dx2y2   :     0.006015
      dxy     :     0.003516
 11 H s       :     0.668840  s :     0.668840
      pz      :     0.033339  p :     0.147623
      px      :     0.043057
      py      :     0.071227
      dz2     :     0.002795  d :     0.027389
      dxz     :     0.000821
      dyz     :     0.007024
      dx2y2   :     0.008264
      dxy     :     0.008484
 12 O s       :     3.125497  s :     3.125497
      pz      :     1.352815  p :     4.218680
      px      :     1.339232
      py      :     1.526632
      dz2     :     0.085639  d :     0.295135
      dxz     :     0.081010
      dyz     :     0.060571
      dx2y2   :     0.048849
      dxy     :     0.019066
      f0      :     0.017754  f :     0.063999
      f+1     :     0.010957
      f-1     :     0.009451
      f+2     :     0.010345
      f-2     :     0.008851
      f+3     :     0.003561
      f-3     :     0.003080
 13 H s       :     0.592938  s :     0.592938
      pz      :     0.088981  p :     0.369498
      px      :     0.175596
      py      :     0.104922
      dz2     :     0.013758  d :     0.099615
      dxz     :     0.026376
      dyz     :     0.004378
      dx2y2   :     0.025169
      dxy     :     0.029934
 14 O s       :     3.127627  s :     3.127627
      pz      :     1.271645  p :     4.217673
      px      :     1.415346
      py      :     1.530682
      dz2     :     0.083239  d :     0.331132
      dxz     :     0.104226
      dyz     :     0.093492
      dx2y2   :     0.033354
      dxy     :     0.016822
      f0      :     0.020150  f :     0.075597
      f+1     :     0.015494
      f-1     :     0.018692
      f+2     :     0.010884
      f-2     :     0.006736
      f+3     :     0.001501
      f-3     :     0.002138
 15 H s       :     0.555571  s :     0.555571
      pz      :     0.097725  p :     0.377113
      px      :     0.172283
      py      :     0.107105
      dz2     :     0.016825  d :     0.085342
      dxz     :     0.019990
      dyz     :     0.012119
      dx2y2   :     0.018583
      dxy     :     0.017825
 16 O s       :     3.164520  s :     3.164520
      pz      :     1.364099  p :     4.387897
      px      :     1.540142
      py      :     1.483656
      dz2     :     0.045391  d :     0.121100
      dxz     :     0.017622
      dyz     :     0.013417
      dx2y2   :     0.030225
      dxy     :     0.014444
      f0      :     0.007630  f :     0.022169
      f+1     :     0.001705
      f-1     :     0.002947
      f+2     :     0.002638
      f-2     :     0.000947
      f+3     :     0.005334
      f-3     :     0.000967
 17 H s       :     0.633966  s :     0.633966
      pz      :     0.093493  p :     0.409215
      px      :     0.128519
      py      :     0.187204
      dz2     :     0.015081  d :     0.105705
      dxz     :     0.007454
      dyz     :     0.023269
      dx2y2   :     0.030824
      dxy     :     0.029077
 18 H s       :     0.594586  s :     0.594586
      pz      :     0.253186  p :     0.453350
      px      :     0.105685
      py      :     0.094479
      dz2     :     0.033598  d :     0.097829
      dxz     :     0.031933
      dyz     :     0.030226
      dx2y2   :     0.000815
      dxy     :     0.001255
 19 O s       :     3.188606  s :     3.188606
      pz      :     1.375496  p :     4.417179
      px      :     1.451756
      py      :     1.589927
      dz2     :     0.017392  d :     0.111667
      dxz     :     0.031407
      dyz     :     0.023650
      dx2y2   :     0.017590
      dxy     :     0.021628
      f0      :     0.003107  f :     0.022503
      f+1     :     0.002046
      f-1     :     0.005164
      f+2     :     0.004254
      f-2     :     0.003346
      f+3     :     0.002433
      f-3     :     0.002155
 20 H s       :     0.605712  s :     0.605712
      pz      :     0.156707  p :     0.385106
      px      :     0.096024
      py      :     0.132375
      dz2     :     0.028929  d :     0.097870
      dxz     :     0.024300
      dyz     :     0.027099
      dx2y2   :     0.009311
      dxy     :     0.008231
 21 H s       :     0.598909  s :     0.598909
      pz      :     0.119767  p :     0.481813
      px      :     0.237679
      py      :     0.124366
      dz2     :     0.017326  d :     0.101645
      dxz     :     0.024109
      dyz     :     0.007688
      dx2y2   :     0.024182
      dxy     :     0.028339
 22 O s       :     3.173114  s :     3.173114
      pz      :     1.601510  p :     4.429780
      px      :     1.502687
      py      :     1.325583
      dz2     :     0.012945  d :     0.094990
      dxz     :     0.017019
      dyz     :     0.008765
      dx2y2   :     0.010747
      dxy     :     0.045514
      f0      :     0.001571  f :     0.020759
      f+1     :     0.001794
      f-1     :     0.001894
      f+2     :     0.000571
      f-2     :     0.003536
      f+3     :     0.006017
      f-3     :     0.005376
 23 H s       :     0.613361  s :     0.613361
      pz      :     0.121041  p :     0.479214
      px      :     0.182895
      py      :     0.175278
      dz2     :     0.008937  d :     0.108453
      dxz     :     0.013183
      dyz     :     0.025680
      dx2y2   :     0.031125
      dxy     :     0.029529
 24 H s       :     0.614255  s :     0.614255
      pz      :     0.124021  p :     0.411580
      px      :     0.177732
      py      :     0.109826
      dz2     :     0.014583  d :     0.103096
      dxz     :     0.020507
      dyz     :     0.014851
      dx2y2   :     0.030384
      dxy     :     0.022771
 25 O s       :     3.204556  s :     3.204556
      pz      :     1.522295  p :     4.414177
      px      :     1.316107
      py      :     1.575775
      dz2     :     0.013406  d :     0.122440
      dxz     :     0.044360
      dyz     :     0.018883
      dx2y2   :     0.028441
      dxy     :     0.017350
      f0      :     0.003121  f :     0.021420
      f+1     :     0.005205
      f-1     :     0.000849
      f+2     :     0.005887
      f-2     :     0.003133
      f+3     :     0.001803
      f-3     :     0.001420
 26 H s       :     0.620814  s :     0.620814
      pz      :     0.140517  p :     0.375554
      px      :     0.118446
      py      :     0.116591
      dz2     :     0.019853  d :     0.099702
      dxz     :     0.025387
      dyz     :     0.014945
      dx2y2   :     0.020014
      dxy     :     0.019503
 27 H s       :     0.589448  s :     0.589448
      pz      :     0.191255  p :     0.427145
      px      :     0.137877
      py      :     0.098013
      dz2     :     0.022620  d :     0.093645
      dxz     :     0.025805
      dyz     :     0.013724
      dx2y2   :     0.013475
      dxy     :     0.018021
 28 O s       :     3.180852  s :     3.180852
      pz      :     1.480448  p :     4.410996
      px      :     1.610317
      py      :     1.320231
      dz2     :     0.028510  d :     0.115687
      dxz     :     0.008738
      dyz     :     0.036783
      dx2y2   :     0.027181
      dxy     :     0.014475
      f0      :     0.003161  f :     0.021111
      f+1     :     0.001467
      f-1     :     0.005888
      f+2     :     0.004441
      f-2     :     0.001687
      f+3     :     0.001910
      f-3     :     0.002557
 29 H s       :     0.609425  s :     0.609425
      pz      :     0.121262  p :     0.439797
      px      :     0.125762
      py      :     0.192772
      dz2     :     0.011585  d :     0.100844
      dxz     :     0.005063
      dyz     :     0.031413
      dx2y2   :     0.020828
      dxy     :     0.031955
 30 H s       :     0.602910  s :     0.602910
      pz      :     0.191192  p :     0.415895
      px      :     0.113159
      py      :     0.111544
      dz2     :     0.030867  d :     0.098505
      dxz     :     0.022843
      dyz     :     0.022182
      dx2y2   :     0.010546
      dxy     :     0.012068
 31 O s       :     3.173629  s :     3.173629
      pz      :     1.434329  p :     4.412550
      px      :     1.395037
      py      :     1.583184
      dz2     :     0.016999  d :     0.094993
      dxz     :     0.045377
      dyz     :     0.013294
      dx2y2   :     0.008049
      dxy     :     0.011275
      f0      :     0.002742  f :     0.022219
      f+1     :     0.008177
      f-1     :     0.002776
      f+2     :     0.002322
      f-2     :     0.004551
      f+3     :     0.000844
      f-3     :     0.000808
 32 H s       :     0.601880  s :     0.601880
      pz      :     0.162717  p :     0.384093
      px      :     0.104707
      py      :     0.116669
      dz2     :     0.033607  d :     0.103359
      dxz     :     0.022746
      dyz     :     0.024606
      dx2y2   :     0.012039
      dxy     :     0.010361
 33 H s       :     0.602486  s :     0.602486
      pz      :     0.176867  p :     0.468404
      px      :     0.162756
      py      :     0.128782
      dz2     :     0.020653  d :     0.107231
      dxz     :     0.027097
      dyz     :     0.015337
      dx2y2   :     0.022722
      dxy     :     0.021422
 34 O s       :     3.191408  s :     3.191408
      pz      :     1.617618  p :     4.469898
      px      :     1.562321
      py      :     1.289958
      dz2     :     0.013447  d :     0.076374
      dxz     :     0.007267
      dyz     :     0.006829
      dx2y2   :     0.015022
      dxy     :     0.033810
      f0      :     0.001353  f :     0.016692
      f+1     :     0.001161
      f-1     :     0.001501
      f+2     :     0.000897
      f-2     :     0.003123
      f+3     :     0.005830
      f-3     :     0.002827
 35 H s       :     0.621872  s :     0.621872
      pz      :     0.113779  p :     0.376722
      px      :     0.122505
      py      :     0.140439
      dz2     :     0.008796  d :     0.098982
      dxz     :     0.005649
      dyz     :     0.029682
      dx2y2   :     0.024220
      dxy     :     0.030636
 36 H s       :     0.627326  s :     0.627326
      pz      :     0.129688  p :     0.421707
      px      :     0.168958
      py      :     0.123061
      dz2     :     0.015566  d :     0.105092
      dxz     :     0.019002
      dyz     :     0.019289
      dx2y2   :     0.028132
      dxy     :     0.023103
 37 O s       :     3.159653  s :     3.159653
      pz      :     1.346613  p :     4.434254
      px      :     1.517787
      py      :     1.569854
      dz2     :     0.009754  d :     0.084082
      dxz     :     0.035300
      dyz     :     0.014942
      dx2y2   :     0.012242
      dxy     :     0.011844
      f0      :     0.001519  f :     0.017120
      f+1     :     0.005020
      f-1     :     0.001066
      f+2     :     0.002766
      f-2     :     0.004371
      f+3     :     0.001437
      f-3     :     0.000941
 38 H s       :     0.628463  s :     0.628463
      pz      :     0.113211  p :     0.363420
      px      :     0.124184
      py      :     0.126026
      dz2     :     0.024072  d :     0.096287
      dxz     :     0.021827
      dyz     :     0.019446
      dx2y2   :     0.015778
      dxy     :     0.015163
 39 H s       :     0.638842  s :     0.638842
      pz      :     0.145708  p :     0.440107
      px      :     0.165999
      py      :     0.128400
      dz2     :     0.032140  d :     0.113216
      dxz     :     0.028000
      dyz     :     0.023041
      dx2y2   :     0.013882
      dxy     :     0.016153
 40 O s       :     3.208101  s :     3.208101
      pz      :     1.357441  p :     4.462924
      px      :     1.490430
      py      :     1.615052
      dz2     :     0.018884  d :     0.090062
      dxz     :     0.034234
      dyz     :     0.013875
      dx2y2   :     0.006939
      dxy     :     0.016130
      f0      :     0.002319  f :     0.018103
      f+1     :     0.004547
      f-1     :     0.001749
      f+2     :     0.004097
      f-2     :     0.002800
      f+3     :     0.000641
      f-3     :     0.001951
 41 H s       :     0.627131  s :     0.627131
      pz      :     0.145171  p :     0.388932
      px      :     0.120648
      py      :     0.123113
      dz2     :     0.029702  d :     0.103139
      dxz     :     0.028752
      dyz     :     0.026598
      dx2y2   :     0.008342
      dxy     :     0.009746
 42 H s       :     0.602632  s :     0.602632
      pz      :     0.094601  p :     0.335096
      px      :     0.143315
      py      :     0.097180
      dz2     :     0.018144  d :     0.086605
      dxz     :     0.021901
      dyz     :     0.011208
      dx2y2   :     0.017201
      dxy     :     0.018151
 43 O s       :     3.245791  s :     3.245791
      pz      :     1.465834  p :     4.480254
      px      :     1.565238
      py      :     1.449182
      dz2     :     0.024434  d :     0.082486
      dxz     :     0.009534
      dyz     :     0.027705
      dx2y2   :     0.002869
      dxy     :     0.017943
      f0      :     0.004151  f :     0.019903
      f+1     :     0.002353
      f-1     :     0.006339
      f+2     :     0.000660
      f-2     :     0.003102
      f+3     :     0.002067
      f-3     :     0.001230
 44 H s       :     0.605244  s :     0.605244
      pz      :     0.207783  p :     0.409264
      px      :     0.102047
      py      :     0.099433
      dz2     :     0.032174  d :     0.092124
      dxz     :     0.023949
      dyz     :     0.022680
      dx2y2   :     0.007117
      dxy     :     0.006205
 45 H s       :     0.607053  s :     0.607053
      pz      :     0.093472  p :     0.333759
      px      :     0.117346
      py      :     0.122941
      dz2     :     0.008081  d :     0.085522
      dxz     :     0.012547
      dyz     :     0.017967
      dx2y2   :     0.026614
      dxy     :     0.020314
 46 O s       :     3.190857  s :     3.190857
      pz      :     1.435471  p :     4.440190
      px      :     1.678910
      py      :     1.325809
      dz2     :     0.039444  d :     0.098698
      dxz     :     0.009653
      dyz     :     0.027736
      dx2y2   :     0.018925
      dxy     :     0.002940
      f0      :     0.005404  f :     0.022115
      f+1     :     0.001591
      f-1     :     0.008376
      f+2     :     0.002779
      f-2     :     0.000600
      f+3     :     0.001632
      f-3     :     0.001732
 47 H s       :     0.614441  s :     0.614441
      pz      :     0.181056  p :     0.381757
      px      :     0.109720
      py      :     0.090981
      dz2     :     0.032763  d :     0.096876
      dxz     :     0.025702
      dyz     :     0.022626
      dx2y2   :     0.007108
      dxy     :     0.008677
 48 H s       :     0.612427  s :     0.612427
      pz      :     0.101301  p :     0.367130
      px      :     0.113835
      py      :     0.151994
      dz2     :     0.009191  d :     0.098173
      dxz     :     0.003865
      dyz     :     0.031189
      dx2y2   :     0.023113
      dxy     :     0.030815
 49 O s       :     3.187034  s :     3.187034
      pz      :     1.460443  p :     4.417333
      px      :     1.525263
      py      :     1.431626
      dz2     :     0.013221  d :     0.091030
      dxz     :     0.019499
      dyz     :     0.014948
      dx2y2   :     0.020247
      dxy     :     0.023114
      f0      :     0.001761  f :     0.020097
      f+1     :     0.003970
      f-1     :     0.001664
      f+2     :     0.004973
      f-2     :     0.001322
      f+3     :     0.002270
      f-3     :     0.004137
 50 H s       :     0.602216  s :     0.602216
      pz      :     0.088814  p :     0.336007
      px      :     0.086952
      py      :     0.160241
      dz2     :     0.014338  d :     0.087697
      dxz     :     0.005142
      dyz     :     0.022980
      dx2y2   :     0.022805
      dxy     :     0.022433
 51 H s       :     0.646515  s :     0.646515
      pz      :     0.154201  p :     0.417496
      px      :     0.152787
      py      :     0.110507
      dz2     :     0.033892  d :     0.111790
      dxz     :     0.025576
      dyz     :     0.022301
      dx2y2   :     0.014934
      dxy     :     0.015087
 52 O s       :     3.193161  s :     3.193161
      pz      :     1.449666  p :     4.444652
      px      :     1.655752
      py      :     1.339234
      dz2     :     0.026608  d :     0.087017
      dxz     :     0.013507
      dyz     :     0.024983
      dx2y2   :     0.018896
      dxy     :     0.003022
      f0      :     0.003183  f :     0.019418
      f+1     :     0.002728
      f-1     :     0.006190
      f+2     :     0.002174
      f-2     :     0.001210
      f+3     :     0.000926
      f-3     :     0.003007
 53 H s       :     0.633703  s :     0.633703
      pz      :     0.107173  p :     0.397010
      px      :     0.123727
      py      :     0.166110
      dz2     :     0.008875  d :     0.106782
      dxz     :     0.001666
      dyz     :     0.034844
      dx2y2   :     0.023856
      dxy     :     0.037540
 54 H s       :     0.601390  s :     0.601390
      pz      :     0.203067  p :     0.409651
      px      :     0.108713
      py      :     0.097871
      dz2     :     0.031403  d :     0.091683
      dxz     :     0.025520
      dyz     :     0.020783
      dx2y2   :     0.006780
      dxy     :     0.007198
 55 O s       :     3.179024  s :     3.179024
      pz      :     1.324952  p :     4.469262
      px      :     1.577097
      py      :     1.567212
      dz2     :     0.025650  d :     0.071277
      dxz     :     0.014480
      dyz     :     0.015864
      dx2y2   :     0.002380
      dxy     :     0.012903
      f0      :     0.005401  f :     0.017424
      f+1     :     0.001739
      f-1     :     0.003548
      f+2     :     0.000309
      f-2     :     0.003928
      f+3     :     0.001105
      f-3     :     0.001395
 56 H s       :     0.613236  s :     0.613236
      pz      :     0.119683  p :     0.465273
      px      :     0.179053
      py      :     0.166537
      dz2     :     0.020109  d :     0.102653
      dxz     :     0.015813
      dyz     :     0.016144
      dx2y2   :     0.028825
      dxy     :     0.021762
 57 H s       :     0.641335  s :     0.641335
      pz      :     0.162876  p :     0.415837
      px      :     0.122953
      py      :     0.130008
      dz2     :     0.031472  d :     0.110875
      dxz     :     0.037110
      dyz     :     0.037136
      dx2y2   :     0.002964
      dxy     :     0.002192
 58 O s       :     3.203119  s :     3.203119
      pz      :     1.477823  p :     4.494286
      px      :     1.642076
      py      :     1.374386
      dz2     :     0.032615  d :     0.101627
      dxz     :     0.006910
      dyz     :     0.025691
      dx2y2   :     0.024377
      dxy     :     0.012034
      f0      :     0.004524  f :     0.019226
      f+1     :     0.001168
      f-1     :     0.006590
      f+2     :     0.001205
      f-2     :     0.000879
      f+3     :     0.003169
      f-3     :     0.001690
 59 H s       :     0.622733  s :     0.622733
      pz      :     0.179154  p :     0.387074
      px      :     0.115765
      py      :     0.092155
      dz2     :     0.035596  d :     0.103794
      dxz     :     0.030715
      dyz     :     0.025318
      dx2y2   :     0.006044
      dxy     :     0.006120
 60 H s       :     0.588093  s :     0.588093
      pz      :     0.089164  p :     0.386125
      px      :     0.103570
      py      :     0.193391
      dz2     :     0.008026  d :     0.091423
      dxz     :     0.003427
      dyz     :     0.026554
      dx2y2   :     0.025374
      dxy     :     0.028043
 61 O s       :     3.195661  s :     3.195661
      pz      :     1.548189  p :     4.487962
      px      :     1.452760
      py      :     1.487012
      dz2     :     0.006017  d :     0.065753
      dxz     :     0.014573
      dyz     :     0.019362
      dx2y2   :     0.006976
      dxy     :     0.018825
      f0      :     0.002106  f :     0.015456
      f+1     :     0.001388
      f-1     :     0.002248
      f+2     :     0.002079
      f-2     :     0.004292
      f+3     :     0.001013
      f-3     :     0.002330
 62 H s       :     0.627408  s :     0.627408
      pz      :     0.150188  p :     0.381423
      px      :     0.100061
      py      :     0.131173
      dz2     :     0.024750  d :     0.099335
      dxz     :     0.017176
      dyz     :     0.023916
      dx2y2   :     0.019404
      dxy     :     0.014090
 63 H s       :     0.628946  s :     0.628946
      pz      :     0.119665  p :     0.406063
      px      :     0.167127
      py      :     0.119271
      dz2     :     0.011746  d :     0.099954
      dxz     :     0.024359
      dyz     :     0.012484
      dx2y2   :     0.029760
      dxy     :     0.021605
 64 O s       :     3.189173  s :     3.189173
      pz      :     1.457123  p :     4.428494
      px      :     1.391819
      py      :     1.579552
      dz2     :     0.019184  d :     0.127965
      dxz     :     0.017130
      dyz     :     0.031077
      dx2y2   :     0.051603
      dxy     :     0.008971
      f0      :     0.002323  f :     0.021680
      f+1     :     0.003040
      f-1     :     0.004456
      f+2     :     0.004360
      f-2     :     0.001261
      f+3     :     0.004936
      f-3     :     0.001305
 65 H s       :     0.618356  s :     0.618356
      pz      :     0.153420  p :     0.367725
      px      :     0.080714
      py      :     0.133590
      dz2     :     0.031719  d :     0.096996
      dxz     :     0.019387
      dyz     :     0.027174
      dx2y2   :     0.010635
      dxy     :     0.008081
 66 H s       :     0.580263  s :     0.580263
      pz      :     0.088383  p :     0.467225
      px      :     0.280914
      py      :     0.097928
      dz2     :     0.009877  d :     0.096716
      dxz     :     0.030083
      dyz     :     0.000947
      dx2y2   :     0.024995
      dxy     :     0.030813
 67 O s       :     3.184711  s :     3.184711
      pz      :     1.490224  p :     4.422328
      px      :     1.502316
      py      :     1.429788
      dz2     :     0.010890  d :     0.097388
      dxz     :     0.037564
      dyz     :     0.014137
      dx2y2   :     0.027972
      dxy     :     0.006824
      f0      :     0.001663  f :     0.020602
      f+1     :     0.003559
      f-1     :     0.001676
      f+2     :     0.005714
      f-2     :     0.001830
      f+3     :     0.001548
      f-3     :     0.004613
 68 H s       :     0.617280  s :     0.617280
      pz      :     0.098013  p :     0.368951
      px      :     0.097893
      py      :     0.173044
      dz2     :     0.013496  d :     0.099571
      dxz     :     0.003462
      dyz     :     0.028169
      dx2y2   :     0.024781
      dxy     :     0.029663
 69 H s       :     0.609832  s :     0.609832
      pz      :     0.186270  p :     0.438024
      px      :     0.160602
      py      :     0.091152
      dz2     :     0.029378  d :     0.099121
      dxz     :     0.025461
      dyz     :     0.016274
      dx2y2   :     0.015271
      dxy     :     0.012736
 70 O s       :     3.212591  s :     3.212591
      pz      :     1.523053  p :     4.532495
      px      :     1.474584
      py      :     1.534858
      dz2     :     0.010480  d :     0.067846
      dxz     :     0.007399
      dyz     :     0.020582
      dx2y2   :     0.022204
      dxy     :     0.007181
      f0      :     0.000372  f :     0.015811
      f+1     :     0.002624
      f-1     :     0.003452
      f+2     :     0.003637
      f-2     :     0.000210
      f+3     :     0.003166
      f-3     :     0.002352
 71 H s       :     0.618840  s :     0.618840
      pz      :     0.100576  p :     0.419325
      px      :     0.216181
      py      :     0.102568
      dz2     :     0.010517  d :     0.099855
      dxz     :     0.028255
      dyz     :     0.003174
      dx2y2   :     0.028434
      dxy     :     0.029475
 72 H s       :     0.606249  s :     0.606249
      pz      :     0.142826  p :     0.359783
      px      :     0.083244
      py      :     0.133713
      dz2     :     0.028318  d :     0.093331
      dxz     :     0.014947
      dyz     :     0.024526
      dx2y2   :     0.013206
      dxy     :     0.012334
 73 O s       :     3.228690  s :     3.228690
      pz      :     1.383264  p :     4.514156
      px      :     1.527632
      py      :     1.603261
      dz2     :     0.031350  d :     0.063398
      dxz     :     0.008456
      dyz     :     0.003380
      dx2y2   :     0.003679
      dxy     :     0.016533
      f0      :     0.006860  f :     0.018109
      f+1     :     0.004214
      f-1     :     0.001410
      f+2     :     0.000329
      f-2     :     0.001119
      f+3     :     0.000639
      f-3     :     0.003538
 74 H s       :     0.621135  s :     0.621135
      pz      :     0.091257  p :     0.393407
      px      :     0.166062
      py      :     0.136087
      dz2     :     0.012029  d :     0.104250
      dxz     :     0.020119
      dyz     :     0.008984
      dx2y2   :     0.035237
      dxy     :     0.027881
 75 H s       :     0.606312  s :     0.606312
      pz      :     0.158655  p :     0.340214
      px      :     0.088224
      py      :     0.093334
      dz2     :     0.031446  d :     0.088177
      dxz     :     0.027513
      dyz     :     0.027507
      dx2y2   :     0.000676
      dxy     :     0.001036
 76 O s       :     3.180764  s :     3.180764
      pz      :     1.542261  p :     4.473732
      px      :     1.346143
      py      :     1.585328
      dz2     :     0.004445  d :     0.069358
      dxz     :     0.030269
      dyz     :     0.005686
      dx2y2   :     0.012397
      dxy     :     0.016561
      f0      :     0.002312  f :     0.017865
      f+1     :     0.003723
      f-1     :     0.000366
      f+2     :     0.004043
      f-2     :     0.004281
      f+3     :     0.002151
      f-3     :     0.000989
 77 H s       :     0.618655  s :     0.618655
      pz      :     0.148135  p :     0.379646
      px      :     0.123915
      py      :     0.107597
      dz2     :     0.025377  d :     0.101115
      dxz     :     0.026141
      dyz     :     0.013970
      dx2y2   :     0.015038
      dxy     :     0.020588
 78 H s       :     0.632677  s :     0.632677
      pz      :     0.151171  p :     0.474020
      px      :     0.164313
      py      :     0.158536
      dz2     :     0.019055  d :     0.113025
      dxz     :     0.023358
      dyz     :     0.018075
      dx2y2   :     0.031838
      dxy     :     0.020699
 79 O s       :     3.208244  s :     3.208244
      pz      :     1.462855  p :     4.392378
      px      :     1.611428
      py      :     1.318096
      dz2     :     0.010128  d :     0.098086
      dxz     :     0.022908
      dyz     :     0.036001
      dx2y2   :     0.021221
      dxy     :     0.007828
      f0      :     0.002647  f :     0.022263
      f+1     :     0.001551
      f-1     :     0.007013
      f+2     :     0.007361
      f-2     :     0.001083
      f+3     :     0.001319
      f-3     :     0.001288
 80 H s       :     0.601026  s :     0.601026
      pz      :     0.153538  p :     0.356602
      px      :     0.103295
      py      :     0.099769
      dz2     :     0.028838  d :     0.094785
      dxz     :     0.020344
      dyz     :     0.023323
      dx2y2   :     0.009777
      dxy     :     0.012502
 81 H s       :     0.603259  s :     0.603259
      pz      :     0.126785  p :     0.362257
      px      :     0.107064
      py      :     0.128408
      dz2     :     0.016142  d :     0.096928
      dxz     :     0.010084
      dyz     :     0.028922
      dx2y2   :     0.017791
      dxy     :     0.023990
 82 O s       :     3.236726  s :     3.236726
      pz      :     1.531281  p :     4.544602
      px      :     1.682530
      py      :     1.330792
      dz2     :     0.015033  d :     0.060304
      dxz     :     0.003817
      dyz     :     0.020625
      dx2y2   :     0.015949
      dxy     :     0.004879
      f0      :     0.001897  f :     0.014431
      f+1     :     0.000651
      f-1     :     0.005474
      f+2     :     0.001444
      f-2     :     0.000706
      f+3     :     0.002064
      f-3     :     0.002196
 83 H s       :     0.617379  s :     0.617379
      pz      :     0.085745  p :     0.339195
      px      :     0.103394
      py      :     0.150056
      dz2     :     0.007381  d :     0.086112
      dxz     :     0.002710
      dyz     :     0.024702
      dx2y2   :     0.024355
      dxy     :     0.026964
 84 H s       :     0.624016  s :     0.624016
      pz      :     0.164655  p :     0.371653
      px      :     0.111977
      py      :     0.095021
      dz2     :     0.029345  d :     0.095980
      dxz     :     0.023312
      dyz     :     0.022974
      dx2y2   :     0.009615
      dxy     :     0.010734
 85 O s       :     3.231127  s :     3.231127
      pz      :     1.388448  p :     4.488822
      px      :     1.589261
      py      :     1.511113
      dz2     :     0.007911  d :     0.080392
      dxz     :     0.014075
      dyz     :     0.027990
      dx2y2   :     0.022414
      dxy     :     0.008002
      f0      :     0.002532  f :     0.019540
      f+1     :     0.002051
      f-1     :     0.003020
      f+2     :     0.004912
      f-2     :     0.003727
      f+3     :     0.000743
      f-3     :     0.002556
 86 H s       :     0.602233  s :     0.602233
      pz      :     0.108668  p :     0.402869
      px      :     0.099792
      py      :     0.194409
      dz2     :     0.019629  d :     0.092058
      dxz     :     0.010482
      dyz     :     0.022759
      dx2y2   :     0.018844
      dxy     :     0.020343
 87 H s       :     0.612341  s :     0.612341
      pz      :     0.125008  p :     0.376625
      px      :     0.129814
      py      :     0.121803
      dz2     :     0.025708  d :     0.099079
      dxz     :     0.021297
      dyz     :     0.023412
      dx2y2   :     0.014413
      dxy     :     0.014249
 88 O s       :     3.191338  s :     3.191338
      pz      :     1.616509  p :     4.501962
      px      :     1.445188
      py      :     1.440265
      dz2     :     0.008448  d :     0.072846
      dxz     :     0.002866
      dyz     :     0.016124
      dx2y2   :     0.031865
      dxy     :     0.013542
      f0      :     0.001154  f :     0.016187
      f+1     :     0.002118
      f-1     :     0.001015
      f+2     :     0.003664
      f-2     :     0.000399
      f+3     :     0.003633
      f-3     :     0.004205
 89 H s       :     0.607111  s :     0.607111
      pz      :     0.134551  p :     0.438582
      px      :     0.090060
      py      :     0.213971
      dz2     :     0.018918  d :     0.096127
      dxz     :     0.006021
      dyz     :     0.027969
      dx2y2   :     0.021209
      dxy     :     0.022011
 90 H s       :     0.645292  s :     0.645292
      pz      :     0.118545  p :     0.402161
      px      :     0.183130
      py      :     0.100486
      dz2     :     0.009258  d :     0.106469
      dxz     :     0.034203
      dyz     :     0.003451
      dx2y2   :     0.030953
      dxy     :     0.028606
 91 O s       :     3.196665  s :     3.196665
      pz      :     1.457921  p :     4.423765
      px      :     1.470862
      py      :     1.494982
      dz2     :     0.010011  d :     0.090819
      dxz     :     0.032316
      dyz     :     0.017932
      dx2y2   :     0.005654
      dxy     :     0.024905
      f0      :     0.001200  f :     0.020786
      f+1     :     0.003091
      f-1     :     0.003136
      f+2     :     0.001722
      f-2     :     0.005903
      f+3     :     0.004327
      f-3     :     0.001407
 92 H s       :     0.619924  s :     0.619924
      pz      :     0.138529  p :     0.381891
      px      :     0.116700
      py      :     0.126662
      dz2     :     0.028764  d :     0.101512
      dxz     :     0.019544
      dyz     :     0.022820
      dx2y2   :     0.014253
      dxy     :     0.016131
 93 H s       :     0.609082  s :     0.609082
      pz      :     0.112455  p :     0.421829
      px      :     0.133128
      py      :     0.176246
      dz2     :     0.014092  d :     0.102606
      dxz     :     0.011147
      dyz     :     0.020961
      dx2y2   :     0.031539
      dxy     :     0.024867
 94 O s       :     3.168328  s :     3.168328
      pz      :     1.443646  p :     4.394859
      px      :     1.337565
      py      :     1.613648
      dz2     :     0.030459  d :     0.101536
      dxz     :     0.018819
      dyz     :     0.015542
      dx2y2   :     0.032169
      dxy     :     0.004548
      f0      :     0.003736  f :     0.018404
      f+1     :     0.006990
      f-1     :     0.001195
      f+2     :     0.001522
      f-2     :     0.000232
      f+3     :     0.003228
      f-3     :     0.001502
 95 H s       :     0.585310  s :     0.585310
      pz      :     0.086745  p :     0.432439
      px      :     0.235062
      py      :     0.110632
      dz2     :     0.007637  d :     0.095993
      dxz     :     0.029563
      dyz     :     0.000542
      dx2y2   :     0.024210
      dxy     :     0.034042
 96 H s       :     0.646397  s :     0.646397
      pz      :     0.179723  p :     0.398548
      px      :     0.094863
      py      :     0.123961
      dz2     :     0.036805  d :     0.107224
      dxz     :     0.024679
      dyz     :     0.032059
      dx2y2   :     0.006262
      dxy     :     0.007418
 97 O s       :     3.191177  s :     3.191177
      pz      :     1.366756  p :     4.472607
      px      :     1.513734
      py      :     1.592117
      dz2     :     0.026105  d :     0.093024
      dxz     :     0.022893
      dyz     :     0.019763
      dx2y2   :     0.009158
      dxy     :     0.015104
      f0      :     0.003418  f :     0.017612
      f+1     :     0.000506
      f-1     :     0.005240
      f+2     :     0.001677
      f-2     :     0.003890
      f+3     :     0.000460
      f-3     :     0.002422
 98 H s       :     0.635661  s :     0.635661
      pz      :     0.178991  p :     0.425901
      px      :     0.108751
      py      :     0.138159
      dz2     :     0.033060  d :     0.107107
      dxz     :     0.029364
      dyz     :     0.032035
      dx2y2   :     0.006611
      dxy     :     0.006036
 99 H s       :     0.599485  s :     0.599485
      pz      :     0.115760  p :     0.407877
      px      :     0.171786
      py      :     0.120331
      dz2     :     0.017841  d :     0.093104
      dxz     :     0.017735
      dyz     :     0.013163
      dx2y2   :     0.022959
      dxy     :     0.021406
100 O s       :     3.207966  s :     3.207966
      pz      :     1.328680  p :     4.469893
      px      :     1.504407
      py      :     1.636806
      dz2     :     0.027562  d :     0.094946
      dxz     :     0.023027
      dyz     :     0.010494
      dx2y2   :     0.016247
      dxy     :     0.017617
      f0      :     0.004202  f :     0.017911
      f+1     :     0.002590
      f-1     :     0.003130
      f+2     :     0.002599
      f-2     :     0.002260
      f+3     :     0.002027
      f-3     :     0.001104
101 H s       :     0.619242  s :     0.619242
      pz      :     0.154141  p :     0.373245
      px      :     0.101734
      py      :     0.117371
      dz2     :     0.030140  d :     0.099713
      dxz     :     0.030749
      dyz     :     0.032253
      dx2y2   :     0.003581
      dxy     :     0.002990
102 H s       :     0.600158  s :     0.600158
      pz      :     0.102265  p :     0.425318
      px      :     0.210532
      py      :     0.112522
      dz2     :     0.018136  d :     0.093179
      dxz     :     0.020894
      dyz     :     0.010231
      dx2y2   :     0.021815
      dxy     :     0.022103
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635 Q 
636 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      5.8948     6.0000     0.1052     3.4871     3.4871    -0.0000
  1 H      0.8484     1.0000     0.1516     0.9632     0.9632    -0.0000
  2 H      0.7870     1.0000     0.2130     0.9157     0.9157    -0.0000
  3 C      6.3730     6.0000    -0.3730     3.6580     3.6580     0.0000
  4 H      0.8586     1.0000     0.1414     0.9831     0.9831     0.0000
  5 H      0.7890     1.0000     0.2110     0.8952     0.8952    -0.0000
  6 C      6.2466     6.0000    -0.2466     3.8679     3.8679     0.0000
  7 H      0.8274     1.0000     0.1726     0.9521     0.9521    -0.0000
  8 H      0.8509     1.0000     0.1491     0.9783     0.9783     0.0000
  9 C      6.2459     6.0000    -0.2459     3.9108     3.9108    -0.0000
 10 H      0.8423     1.0000     0.1577     0.9835     0.9835    -0.0000
 11 H      0.8052     1.0000     0.1948     0.9527     0.9527    -0.0000
 12 O      8.3773     8.0000    -0.3773     1.8240     1.8240     0.0000
 13 H      0.8372     1.0000     0.1628     1.0611     1.0611     0.0000
 14 O      8.7550     8.0000    -0.7550     1.7757     1.7757     0.0000
 15 H      0.7196     1.0000     0.2804     0.9461     0.9461     0.0000
 16 O      8.5024     8.0000    -0.5024     1.9458     1.9458    -0.0000
 17 H      0.7780     1.0000     0.2220     0.9740     0.9740    -0.0000
 18 H      0.6897     1.0000     0.3103     0.9033     0.9033    -0.0000
 19 O      8.6295     8.0000    -0.6295     2.0144     2.0144    -0.0000
 20 H      0.7069     1.0000     0.2931     0.9349     0.9349     0.0000
 21 H      0.7063     1.0000     0.2937     0.9516     0.9516     0.0000
 22 O      8.5052     8.0000    -0.5052     1.9572     1.9572    -0.0000
 23 H      0.7684     1.0000     0.2316     0.9801     0.9801     0.0000
 24 H      0.7573     1.0000     0.2427     0.9835     0.9835    -0.0000
 25 O      8.5800     8.0000    -0.5800     1.9555     1.9555     0.0000
 26 H      0.7651     1.0000     0.2349     0.9983     0.9983     0.0000
 27 H      0.6679     1.0000     0.3321     0.9183     0.9183     0.0000
 28 O      8.5302     8.0000    -0.5302     1.9544     1.9544     0.0000
 29 H      0.7780     1.0000     0.2220     1.0381     1.0381     0.0000
 30 H      0.7283     1.0000     0.2717     0.9474     0.9474    -0.0000
 31 O      8.5876     8.0000    -0.5876     2.0178     2.0178     0.0000
 32 H      0.7035     1.0000     0.2965     0.9463     0.9463     0.0000
 33 H      0.7467     1.0000     0.2533     0.9799     0.9799    -0.0000
 34 O      8.5319     8.0000    -0.5319     1.9244     1.9244     0.0000
 35 H      0.7127     1.0000     0.2873     0.9695     0.9695     0.0000
 36 H      0.7410     1.0000     0.2590     0.9880     0.9880     0.0000
 37 O      8.4178     8.0000    -0.4178     1.9055     1.9055    -0.0000
 38 H      0.7718     1.0000     0.2282     0.9944     0.9944    -0.0000
 39 H      0.7929     1.0000     0.2071     1.0000     1.0000    -0.0000
 40 O      8.5720     8.0000    -0.5720     1.9450     1.9450    -0.0000
 41 H      0.7186     1.0000     0.2814     0.9606     0.9606     0.0000
 42 H      0.6957     1.0000     0.3043     0.9348     0.9348     0.0000
 43 O      8.6567     8.0000    -0.6567     1.8649     1.8649    -0.0000
 44 H      0.6844     1.0000     0.3156     0.9028     0.9028    -0.0000
 45 H      0.6602     1.0000     0.3398     0.8882     0.8882     0.0000
 46 O      8.5338     8.0000    -0.5338     1.8495     1.8495    -0.0000
 47 H      0.7356     1.0000     0.2644     0.9815     0.9815     0.0000
 48 H      0.7157     1.0000     0.2843     0.9603     0.9603    -0.0000
 49 O      8.5493     8.0000    -0.5493     1.8975     1.8975     0.0000
 50 H      0.6567     1.0000     0.3433     0.9132     0.9132    -0.0000
 51 H      0.7641     1.0000     0.2359     0.9900     0.9900    -0.0000
 52 O      8.5095     8.0000    -0.5095     1.9037     1.9037    -0.0000
 53 H      0.7888     1.0000     0.2112     0.9933     0.9933    -0.0000
 54 H      0.6918     1.0000     0.3082     0.9287     0.9287    -0.0000
 55 O      8.6024     8.0000    -0.6024     1.8465     1.8465     0.0000
 56 H      0.6873     1.0000     0.3127     0.9176     0.9176     0.0000
 57 H      0.7398     1.0000     0.2602     0.9786     0.9786    -0.0000
 58 O      8.6853     8.0000    -0.6853     2.0099     2.0099    -0.0000
 59 H      0.6644     1.0000     0.3356     0.8852     0.8852    -0.0000
 60 H      0.6377     1.0000     0.3623     0.9261     0.9261    -0.0000
 61 O      8.5824     8.0000    -0.5824     1.8640     1.8640    -0.0000
 62 H      0.6812     1.0000     0.3188     0.9427     0.9427     0.0000
 63 H      0.7328     1.0000     0.2672     0.9642     0.9642    -0.0000
 64 O      8.5699     8.0000    -0.5699     1.8713     1.8713    -0.0000
 65 H      0.7269     1.0000     0.2731     0.9618     0.9618    -0.0000
 66 H      0.7260     1.0000     0.2740     0.9948     0.9948    -0.0000
 67 O      8.5546     8.0000    -0.5546     1.9533     1.9533    -0.0000
 68 H      0.7077     1.0000     0.2923     0.9580     0.9580     0.0000
 69 H      0.6939     1.0000     0.3061     0.9299     0.9299    -0.0000
 70 O      8.6619     8.0000    -0.6619     1.8638     1.8638     0.0000
 71 H      0.7162     1.0000     0.2838     0.9555     0.9555     0.0000
 72 H      0.6368     1.0000     0.3632     0.9040     0.9040     0.0000
 73 O      8.5331     8.0000    -0.5331     1.9147     1.9147     0.0000
 74 H      0.7019     1.0000     0.2981     0.9572     0.9572    -0.0000
 75 H      0.7471     1.0000     0.2529     0.9909     0.9909     0.0000
 76 O      8.5368     8.0000    -0.5368     1.8666     1.8666    -0.0000
 77 H      0.6991     1.0000     0.3009     0.9504     0.9504     0.0000
 78 H      0.7714     1.0000     0.2286     1.0093     1.0093    -0.0000
 79 O      8.5823     8.0000    -0.5823     2.0597     2.0597    -0.0000
 80 H      0.6901     1.0000     0.3099     0.9288     0.9288     0.0000
 81 H      0.6911     1.0000     0.3089     0.9327     0.9327     0.0000
 82 O      8.6343     8.0000    -0.6343     1.8764     1.8764     0.0000
 83 H      0.6723     1.0000     0.3277     0.9201     0.9201     0.0000
 84 H      0.6740     1.0000     0.3260     0.9362     0.9362     0.0000
 85 O      8.5648     8.0000    -0.5648     1.9221     1.9221     0.0000
 86 H      0.7212     1.0000     0.2788     0.9751     0.9751     0.0000
 87 H      0.7031     1.0000     0.2969     0.9591     0.9591     0.0000
 88 O      8.5218     8.0000    -0.5218     1.9144     1.9144    -0.0000
 89 H      0.7371     1.0000     0.2629     1.0196     1.0196     0.0000
 90 H      0.7660     1.0000     0.2340     1.0144     1.0144     0.0000
 91 O      8.5159     8.0000    -0.5159     1.9027     1.9027    -0.0000
 92 H      0.7256     1.0000     0.2744     0.9669     0.9669     0.0000
 93 H      0.7447     1.0000     0.2553     0.9755     0.9755     0.0000
 94 O      8.4586     8.0000    -0.4586     1.8810     1.8810     0.0000
 95 H      0.6822     1.0000     0.3178     0.9340     0.9340     0.0000
 96 H      0.8451     1.0000     0.1549     1.0229     1.0229    -0.0000
 97 O      8.5669     8.0000    -0.5669     1.9304     1.9304    -0.0000
 98 H      0.7588     1.0000     0.2412     0.9813     0.9813    -0.0000
 99 H      0.6820     1.0000     0.3180     0.9581     0.9581     0.0000
100 O      8.6382     8.0000    -0.6382     1.9173     1.9173     0.0000
101 H      0.6713     1.0000     0.3287     0.9280     0.9280     0.0000
102 H      0.6657     1.0000     0.3343     0.9490     0.9490    -0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9820 B(  0-C ,  2-H ) :   0.9877 B(  0-C ,  3-C ) :   0.8339 
B(  0-C , 14-O ) :   0.6418 B(  3-C ,  4-H ) :   1.0350 B(  3-C ,  5-H ) :   0.9447 
B(  3-C ,  6-C ) :   0.8668 B(  3-C , 28-O ) :  -0.1382 B(  6-C ,  7-H ) :   1.0247 
B(  6-C ,  8-H ) :   1.0293 B(  6-C ,  9-C ) :   0.8451 B(  6-C , 70-O ) :   0.1025 
B(  9-C , 10-H ) :   0.9612 B(  9-C , 11-H ) :   0.9957 B(  9-C , 12-O ) :   1.0367 
B( 12-O , 13-H ) :   0.9598 B( 14-O , 15-H ) :   0.9214 B( 16-O , 17-H ) :   0.9370 
B( 16-O , 18-H ) :   0.8857 B( 16-O , 66-H ) :   0.1036 B( 19-O , 20-H ) :   0.8850 
B( 19-O , 21-H ) :   0.9204 B( 22-O , 23-H ) :   0.9692 B( 22-O , 24-H ) :   0.9308 
B( 25-O , 26-H ) :   0.9654 B( 25-O , 27-H ) :   0.8723 B( 28-O , 29-H ) :   0.9331 
B( 28-O , 30-H ) :   0.9207 B( 31-O , 32-H ) :   0.9506 B( 31-O , 33-H ) :   0.9279 
B( 34-O , 35-H ) :   0.9584 B( 34-O , 36-H ) :   0.9465 B( 37-O , 38-H ) :   0.9689 
B( 37-O , 39-H ) :   0.9518 B( 40-O , 41-H ) :   0.9583 B( 40-O , 42-H ) :   0.9308 
B( 43-O , 44-H ) :   0.8589 B( 43-O , 45-H ) :   0.8916 B( 46-O , 47-H ) :   0.9139 
B( 46-O , 48-H ) :   0.9383 B( 49-O , 50-H ) :   0.9023 B( 49-O , 51-H ) :   0.9816 
B( 52-O , 53-H ) :   0.9787 B( 52-O , 54-H ) :   0.8629 B( 55-O , 56-H ) :   0.8662 
B( 55-O , 57-H ) :   0.9615 B( 58-O , 59-H ) :   0.9177 B( 58-O , 60-H ) :   0.9072 
B( 61-O , 62-H ) :   0.9277 B( 61-O , 63-H ) :   0.9222 B( 64-O , 65-H ) :   0.9586 
B( 64-O , 66-H ) :   0.8755 B( 67-O , 68-H ) :   0.9461 B( 67-O , 69-H ) :   0.8994 
B( 70-O , 71-H ) :   0.9233 B( 70-O , 72-H ) :   0.9021 B( 73-O , 74-H ) :   0.9517 
B( 73-O , 75-H ) :   0.9514 B( 76-O , 77-H ) :   0.9388 B( 76-O , 78-H ) :   0.9380 
B( 79-O , 80-H ) :   0.9377 B( 79-O , 81-H ) :   0.9301 B( 82-O , 83-H ) :   0.9086 
B( 82-O , 84-H ) :   0.9213 B( 85-O , 86-H ) :   0.9215 B( 85-O , 87-H ) :   0.9402 
B( 88-O , 89-H ) :   0.9226 B( 88-O , 90-H ) :   1.0001 B( 91-O , 92-H ) :   0.9514 
B( 91-O , 93-H ) :   0.9197 B( 94-O , 95-H ) :   0.8558 B( 94-O , 96-H ) :   1.0022 
B( 97-O , 98-H ) :   0.9631 B( 97-O , 99-H ) :   0.9017 B(100-O ,101-H ) :   0.9189 
B(100-O ,102-H ) :   0.8525 

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

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

Total SCF time: 0 days 0 hours 10 min 25 sec 

Total time                  ....     625.070 sec
Sum of individual times     ....     607.757 sec  ( 97.2%)

Fock matrix formation       ....     542.652 sec  ( 86.8%)
  Split-RI-J                ....      45.495 sec  (  8.4% of F)
  Chain of spheres X        ....     456.554 sec  ( 84.1% of F)
  XC integration            ....      32.686 sec  (  6.0% of F)
    Basis function eval.    ....       6.144 sec  ( 18.8% of XC)
    Density eval.           ....      13.788 sec  ( 42.2% of XC)
    XC-Functional eval.     ....       0.281 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.647 sec  ( 26.5% of XC)
Diagonalization             ....      10.431 sec  (  1.7%)
Density matrix formation    ....       1.933 sec  (  0.3%)
Population analysis         ....       3.295 sec  (  0.5%)
Initial guess               ....       5.656 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.271 sec  (  1.8%)
SOSCF solution              ....      10.858 sec  (  1.7%)
Grid generation             ....      21.661 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1055.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2697.463261408177
-------------------------   --------------------



           ************************************************************
           *        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                  ...  637
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 26.6 sec)
RI-J gradient            (SHARK) ... done ( 10.7 sec)
COSX-gradient                    ... done (121.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :   -0.008502865   -0.003003034   -0.000581831
   2   H   :    0.014042299    0.003900334    0.000282548
   3   H   :   -0.004551457   -0.026686872    0.003400245
   4   C   :   -0.004037591    0.001089239   -0.004269719
   5   H   :    0.014365653    0.010165612    0.002902155
   6   H   :   -0.014106330    0.017767015    0.002455220
   7   C   :    0.006605004   -0.042248788    0.002936723
   8   H   :   -0.018212911    0.039938513   -0.014641202
   9   H   :    0.005668071   -0.000360620    0.003054134
  10   C   :   -0.009960455   -0.013953297    0.043955549
  11   H   :    0.001273826    0.011160940   -0.009153806
  12   H   :    0.004437456   -0.002030868   -0.005566155
  13   O   :    0.014557827    0.003811987   -0.006541622
  14   H   :   -0.004782600   -0.007600337   -0.009063349
  15   O   :   -0.013205514    0.005157980   -0.030947423
  16   H   :    0.019163463   -0.011361231    0.020554512
  17   O   :    0.004042045    0.016009965   -0.001983566
  18   H   :   -0.009650867   -0.012475641   -0.000926978
  19   H   :   -0.002465198    0.000948204    0.000397351
  20   O   :   -0.001484919   -0.009652169   -0.013589843
  21   H   :   -0.013883513    0.006435317   -0.006888372
  22   H   :    0.010382917    0.004739351    0.020048027
  23   O   :   -0.018132947    0.018390927   -0.002063364
  24   H   :    0.009014487   -0.035278297   -0.004489616
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 584   Q   :   -0.100126587   -0.002946356   -0.229323612
 585   Q   :   -0.167950485    0.079306504    0.271053488
 586   Q   :    0.267145412   -0.082744802   -0.023798559
 587   Q   :    0.150222529    0.211300170    0.002346799
 588   Q   :    0.000795984   -0.206491407    0.188545473
 589   Q   :   -0.155589882   -0.014793359   -0.192325127
 590   Q   :   -0.102526278    0.210241980    0.079488173
 591   Q   :    0.183905579   -0.164542815    0.051155051
 592   Q   :   -0.078116901   -0.020254686   -0.122665697
 593   Q   :    0.156840444    0.041270977    0.182737647
 594   Q   :    0.083812030    0.009917799   -0.277940852
 595   Q   :   -0.247457695   -0.048370297    0.093965398
 596   Q   :    0.101063049    0.288514118   -0.047857690
 597   Q   :   -0.159197015   -0.068702868    0.194641025
 598   Q   :    0.064509634   -0.223859756   -0.147651474
 599   Q   :    0.084678698   -0.127670196    0.207146300
 600   Q   :   -0.070796649   -0.100731841   -0.251945753
 601   Q   :   -0.019315487    0.232320841    0.054834191
 602   Q   :    0.250171446    0.158771937   -0.072539434
 603   Q   :   -0.242238859    0.055269188   -0.106223494
 604   Q   :   -0.001655036   -0.213927093    0.172537631
 605   Q   :    0.060882870    0.207983360    0.146108408
 606   Q   :   -0.171918893   -0.009271934   -0.215842504
 607   Q   :    0.121365869   -0.185763445    0.075049788
 608   Q   :   -0.239922510    0.135678533    0.187945226
 609   Q   :   -0.040253498   -0.346762541    0.008642576
 610   Q   :    0.271288323    0.213185153   -0.192298374
 611   Q   :    0.187622419   -0.139105124   -0.121993438
 612   Q   :    0.010584330    0.242572350    0.175541810
 613   Q   :   -0.203596799   -0.104524645   -0.044702575
 614   Q   :   -0.268771171   -0.132258876    0.020308477
 615   Q   :    0.248366345   -0.134494562    0.094892862
 616   Q   :    0.025825880    0.266502286   -0.110428686
 617   Q   :   -0.043317074    0.137925952    0.216118842
 618   Q   :   -0.155271709   -0.129082552   -0.128737486
 619   Q   :    0.204144670   -0.008724353   -0.088020501
 620   Q   :    0.018438588   -0.007401237    0.237699990
 621   Q   :    0.162460573   -0.024458275   -0.198008260
 622   Q   :   -0.191952870    0.035565710   -0.042186217
 623   Q   :   -0.265255617    0.039220415    0.046242162
 624   Q   :    0.129784007   -0.059036843   -0.244259994
 625   Q   :    0.138496480    0.022276623    0.195257919
 626   Q   :   -0.098020990    0.260890421    0.066266686
 627   Q   :   -0.143800959   -0.179224315   -0.162176084
 628   Q   :    0.240117311   -0.089800573    0.090247252
 629   Q   :   -0.005901046   -0.301009633    0.022856510
 630   Q   :    0.198997662    0.170361175    0.086329954
 631   Q   :   -0.201220231    0.118664698   -0.111633270
 632   Q   :    0.241122554   -0.148075436   -0.112734521
 633   Q   :   -0.250897381   -0.093224687    0.002831202
 634   Q   :    0.018132426    0.250795280    0.110410919
 635   Q   :    0.225333747   -0.077205813   -0.163256898
 636   Q   :   -0.132782244   -0.212236886    0.159176045
 637   Q   :   -0.102621050    0.285000912    0.012964277

Difference to translation invariance:
           :   -0.0001067484    0.0001831050   -0.0006836846

Difference to rotation invariance:
           :   -0.0213906846    0.0104328152    0.0132152185

Norm of the cartesian gradient     ...    6.2987883122
RMS gradient                       ...    0.1440876205
MAX gradient                       ...    0.3467625409

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

Total SCF gradient time            ...      197.675 sec

One electron gradient       ....      26.626 sec  ( 13.5%)
RI-J Coulomb gradient       ....      10.677 sec  (  5.4%)
COSX gradient               ....     121.455 sec  ( 61.4%)
XC gradient                 ....      16.743 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 766.3 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                                         ... final038.orca.gbw
Electron density                                ... final038.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.042155, 20.616739 19.222136)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.27732      -1.41742       0.23120
Nuclear contribution   :     -7.94274       4.98752       2.67736
                        -----------------------------------------
Total Dipole Moment    :     -6.66543       3.57010       2.90856
                        -----------------------------------------
Magnitude (a.u.)       :      8.10143
Magnitude (Debye)      :     20.59221



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002042     0.001668     0.001445 
Rotational constants in MHz :    61.206004    50.004436    43.317370 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     5.690565     4.412742    -3.711928 
x,y,z [Debye]:    14.464267    11.216299    -9.434972 

 

Timings for individual modules:

Sum of individual times         ...      845.309 sec (=  14.088 min)
GTO integral calculation        ...       13.119 sec (=   0.219 min)   1.6 %
SCF iterations                  ...      629.829 sec (=  10.497 min)  74.5 %
SCF Gradient evaluation         ...      202.362 sec (=   3.373 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 13 seconds 211 msec
