
                                 *****************
                                 * 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 = final054.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.04  10.58  12.35  #1
| 28>   H  10.01  10.59  12.5  #2
| 29>   H  11.36  11.53  12.81  #3
| 30>   C  11.41  10.51  10.89  #4
| 31>   H  12.39  10.89  10.8  #5
| 32>   H  11.51  9.45  10.6  #6
| 33>   C  10.32  11.3  10.01  #7
| 34>   H  10.16  12.36  10.34  #8
| 35>   H  9.41  10.81  10.2  #9
| 36>   C  10.69  11.45  8.58  #10
| 37>   H  11.55  12.12  8.47  #11
| 38>   H  9.94  11.94  7.96  #12
| 39>   O  11.13  10.24  7.92  #13
| 40>   H  10.43  9.62  7.71  #14
| 41>   O  11.71  9.53  13.15  #15
| 42>   H  11.61  9.68  14.09  #16
| 43>   O  8.73  8.41  7.96  #17
| 44>   H  9.07  7.66  7.43  #18
| 45>   H  8.26  9.05  7.45  #19
| 46>   O  12.48  6.92  13.27  #20
| 47>   H  12.27  7.84  13.03  #21
| 48>   H  12.75  6.44  12.51  #22
| 49>   O  13.46  9.37  8.77  #23
| 50>   H  12.77  9.91  8.32  #24
| 51>   H  14.04  9.9  9.32  #25
| 52>   O  14.35  11.11  13.54  #26
| 53>   H  14.9  11.66  12.98  #27
| 54>   H  14.09  10.4  12.99  #28
| 55>   O  8.85  13.79  11.73  #29
| 56>   H  8.6  13.61  12.6  #30
| 57>   H  8.37  14.6  11.48  #31
| 58>   O  13.67  13.12  10.4  #32
| 59>   H  12.78  13.35  10.32  #33
| 60>   H  14.06  13.45  11.22  #34
| 61>   O  12.86  6.66  8.37  #35
| 62>   H  13.28  7.49  8.8  #36
| 63>   H  13.41  6.22  7.7  #37
| 64>   O  8.34  13.35  5.9  #38
| 65>   H  8.13  12.48  6.24  #39
| 66>   H  9.24  13.45  5.63  #40
| 67>   O  12.36  11.19  15.87  #41
| 68>   H  13.06  11.29  15.19  #42
| 69>   H  12.7  10.4  16.37  #43
| 70>   O  6.51  12.57  10.13  #44
| 71>   H  5.72  12.86  10.49  #45
| 72>   H  7.18  13.13  10.57  #46
| 73>   O  10.34  5.82  14.55  #47
| 74>   H  10.47  5.53  15.43  #48
| 75>   H  11.16  6.2  14.16  #49
| 76>   O  15.92  8.08  8.73  #50
| 77>   H  15.07  8.54  8.73  #51
| 78>   H  16.54  8.72  9.11  #52
| 79>   O  12.38  12.05  5.24  #53
| 80>   H  12.97  12.45  4.62  #54
| 81>   H  12.93  11.86  6.01  #55
| 82>   O  11.32  14.69  9.96  #56
| 83>   H  11.03  14.92  9.06  #57
| 84>   H  10.5  14.58  10.42  #58
| 85>   O  9.34  7.1  10.39  #59
| 86>   H  8.97  6.27  10.17  #60
| 87>   H  9.5  7.59  9.54  #61
| 88>   O  13.92  6.54  15.71  #62
| 89>   H  13.97  7.35  16.25  #63
| 90>   H  13.44  6.86  14.89  #64
| 91>   O  15.2  10.95  10.08  #65
| 92>   H  14.74  11.77  10.17  #66
| 93>   H  16.11  11.19  10.1  #67
| 94>   O  15.37  13.52  12.53  #68
| 95>   H  16.03  14.11  12.21  #69
| 96>   H  15.27  13.85  13.43  #70
| 97>   O  11.87  5.49  10.68  #71
| 98>   H  11.24  6.2  10.78  #72
| 99>   H  12.45  5.77  9.92  #73
|100>   O  7.84  16  10.65  #74
|101>   H  8.39  16.68  10.99  #75
|102>   H  8.12  15.87  9.69  #76
|103>   O  7.89  13.96  14.21  #77
|104>   H  8.26  13.17  14.66  #78
|105>   H  6.98  13.98  14.49  #79
|106>   O  10.39  6.45  7.11  #80
|107>   H  11.18  6.83  7.52  #81
|108>   H  10.69  6.23  6.21  #82
|109>   O  12.9  15.86  11.74  #83
|110>   H  13.86  15.96  11.43  #84
|111>   H  12.41  15.46  10.97  #85
|112>   O  14.91  11.62  6.85  #86
|113>   H  14.81  11.14  7.7  #87
|114>   H  14.89  12.61  7.04  #88
|115>   O  7.27  10.54  6.48  #89
|116>   H  7.19  10.26  5.55  #90
|117>   H  6.46  10.96  6.73  #91
|118>   O  5.31  7.69  7.27  #92
|119>   H  6.2  7.78  7.6  #93
|120>   H  4.83  7.2  7.93  #94
|121>   Q  0.6645  8.47$  16.68$  13.47$
|122>   Q  0.6645  8.33$  15.69$  14.57$
|123>   Q  -1.3290  8.47$  16.44$  14.26$
|124>   Q  0.6645  0.43$  12.54$  6.23$
|125>   Q  0.6645  1.2$  13.79$  6.95$
|126>   Q  -1.3290  0.53$  13.38$  6.56$
|127>   Q  0.6645  2.42$  3.39$  5.04$
|128>   Q  0.6645  4$  3.95$  5.09$
|129>   Q  -1.3290  3.22$  3.69$  4.76$
|130>   Q  0.6645  15.47$  7.51$  4.8$
|131>   Q  0.6645  15.54$  9.07$  4.75$
|132>   Q  -1.3290  15.38$  8.3$  4.47$
|133>   Q  0.6645  5.27$  8.76$  1.31$
|134>   Q  0.6645  5.34$  10.28$  1.06$
|135>   Q  -1.3290  5.39$  9.47$  0.86$
|136>   Q  0.6645  7.69$  20.06$  6.25$
|137>   Q  0.6645  8.72$  20.49$  7.34$
|138>   Q  -1.3290  8.35$  20.49$  6.57$
|139>   Q  0.6645  0.99$  12.32$  9.98$
|140>   Q  0.6645  1.36$  11.25$  10.96$
|141>   Q  -1.3290  1.51$  11.78$  10.31$
|142>   Q  0.6645  19.35$  8.34$  14.18$
|143>   Q  0.6645  20.13$  9.56$  14.48$
|144>   Q  -1.3290  19.62$  9.09$  14$
|145>   Q  0.6645  16.02$  12.4$  4.17$
|146>   Q  0.6645  14.97$  13.59$  3.82$
|147>   Q  -1.3290  15.69$  13.23$  4.15$
|148>   Q  0.6645  14.62$  0.79$  15.11$
|149>   Q  0.6645  13.48$  1.68$  15.91$
|150>   Q  -1.3290  14.09$  1.48$  15.31$
|151>   Q  0.6645  16.39$  10.11$  0.96$
|152>   Q  0.6645  16.94$  11.57$  0.5$
|153>   Q  -1.3290  16.45$  10.84$  0.46$
|154>   Q  0.6645  7.43$  2.24$  14.24$
|155>   Q  0.6645  8.39$  3.19$  13.71$
|156>   Q  -1.3290  7.81$  2.94$  14.24$
|157>   Q  0.6645  17.33$  14.22$  8.8$
|158>   Q  0.6645  18.82$  14.33$  8.38$
|159>   Q  -1.3290  18.08$  13.94$  8.47$
|160>   Q  0.6645  0.13$  9.17$  12.78$
|161>   Q  0.6645  1.45$  9.01$  12.11$
|162>   Q  -1.3290  0.67$  9.29$  12.18$
|163>   Q  0.6645  17.92$  3.84$  11.5$
|164>   Q  0.6645  17.55$  5.31$  11.54$
|165>   Q  -1.3290  17.8$  4.6$  11.19$
|166>   Q  0.6645  14.55$  13.05$  15.46$
|167>   Q  0.6645  13.78$  14.39$  15.26$
|168>   Q  -1.3290  14.42$  13.85$  15.16$
|169>   Q  0.6645  3.45$  14.41$  2.72$
|170>   Q  0.6645  3.49$  14.29$  4.21$
|171>   Q  -1.3290  3.13$  14.19$  3.46$
|172>   Q  0.6645  1.91$  4.96$  6.25$
|173>   Q  0.6645  3.31$  5.39$  6.57$
|174>   Q  -1.3290  2.49$  5.5$  6.5$
|175>   Q  0.6645  3.97$  9.25$  17.86$
|176>   Q  0.6645  2.54$  8.63$  18.05$
|177>   Q  -1.3290  3.16$  9.25$  18.11$
|178>   Q  0.6645  6.34$  15.75$  19.36$
|179>   Q  0.6645  5.94$  14.37$  18.9$
|180>   Q  -1.3290  5.81$  15.11$  19.26$
|181>   Q  0.6645  8.3$  17.32$  5.75$
|182>   Q  0.6645  9.56$  18$  5.38$
|183>   Q  -1.3290  8.9$  17.52$  5.23$
|184>   Q  0.6645  6$  12.66$  7.91$
|185>   Q  0.6645  5.28$  13.3$  6.69$
|186>   Q  -1.3290  5.55$  12.68$  7.19$
|187>   Q  0.6645  6.21$  10.72$  11.2$
|188>   Q  0.6645  6.64$  9.24$  11.51$
|189>   Q  -1.3290  6.1$  9.9$  11.47$
|190>   Q  0.6645  9.14$  10.62$  2.29$
|191>   Q  0.6645  8.41$  11.28$  1.12$
|192>   Q  -1.3290  8.48$  10.78$  1.81$
|193>   Q  0.6645  18.51$  14.62$  12.3$
|194>   Q  0.6645  18.22$  13.15$  11.86$
|195>   Q  -1.3290  18.38$  13.98$  11.75$
|196>   Q  0.6645  7.54$  8.71$  0.81$
|197>   Q  0.6645  8.28$  7.49$  1.36$
|198>   Q  -1.3290  7.97$  7.99$  0.76$
|199>   Q  0.6645  12.52$  3.75$  19.52$
|200>   Q  0.6645  12.61$  2.93$  18.29$
|201>   Q  -1.3290  12.53$  3.04$  19.08$
|202>   Q  0.6645  3.89$  11.49$  6.51$
|203>   Q  0.6645  3.12$  11.02$  5.26$
|204>   Q  -1.3290  3.34$  11.01$  6.08$
|205>   Q  0.6645  13.93$  13.59$  21.88$
|206>   Q  0.6645  14.97$  12.59$  22.13$
|207>   Q  -1.3290  14.56$  13.14$  21.65$
|208>   Q  0.6645  14.49$  4.06$  8.32$
|209>   Q  0.6645  14.58$  4.71$  7$
|210>   Q  -1.3290  14.16$  4.31$  7.59$
|211>   Q  0.6645  14.59$  3.6$  20.84$
|212>   Q  0.6645  15.84$  3.9$  19.96$
|213>   Q  -1.3290  15.02$  4.03$  20.26$
|214>   Q  0.6645  13.08$  10.15$  1.93$
|215>   Q  0.6645  12.96$  10.79$  0.53$
|216>   Q  -1.3290  13.15$  10.79$  1.35$
|217>   Q  0.6645  4.94$  18.75$  15.67$
|218>   Q  0.6645  6.31$  17.96$  15.82$
|219>   Q  -1.3290  5.45$  18.09$  15.71$
|220>   Q  0.6645  6.06$  19.31$  12.12$
|221>   Q  0.6645  6.88$  19.6$  13.35$
|222>   Q  -1.3290  6.37$  19.79$  12.71$
|223>   Q  0.6645  15.66$  7.1$  7.05$
|224>   Q  0.6645  16.4$  5.94$  6.39$
|225>   Q  -1.3290  15.81$  6.51$  6.45$
|226>   Q  0.6645  14.27$  21.09$  6.09$
|227>   Q  0.6645  14.43$  20.38$  7.58$
|228>   Q  -1.3290  14.53$  20.99$  6.95$
|229>   Q  0.6645  10.74$  19.79$  6.51$
|230>   Q  0.6645  12.03$  18.99$  6.28$
|231>   Q  -1.3290  11.2$  19.09$  6.36$
|232>   Q  0.6645  15.86$  9.07$  19.94$
|233>   Q  0.6645  14.57$  9.87$  19.82$
|234>   Q  -1.3290  15.12$  9.26$  19.62$
|235>   Q  0.6645  18.13$  16.8$  14.53$
|236>   Q  0.6645  17.79$  15.31$  14.74$
|237>   Q  -1.3290  18.18$  15.97$  14.38$
|238>   Q  0.6645  8.73$  3.37$  6.66$
|239>   Q  0.6645  7.94$  2.49$  5.66$
|240>   Q  -1.3290  8.34$  3.18$  5.93$
|241>   Q  0.6645  10.59$  -0.5$  11.48$
|242>   Q  0.6645  10.71$  0.98$  12.3$
|243>   Q  -1.3290  10.35$  0.29$  11.83$
|244>   Q  0.6645  11.41$  9.76$  3.07$
|245>   Q  0.6645  11.23$  10.85$  4.14$
|246>   Q  -1.3290  10.94$  10.34$  3.53$
|247>   Q  0.6645  11.47$  17.13$  7.04$
|248>   Q  0.6645  11.35$  15.61$  6.8$
|249>   Q  -1.3290  11.3$  16.31$  7.26$
|250>   Q  0.6645  1.91$  8.07$  14.19$
|251>   Q  0.6645  3.32$  7.37$  14.14$
|252>   Q  -1.3290  2.6$  7.72$  13.82$
|253>   Q  0.6645  9.55$  2.5$  4.79$
|254>   Q  0.6645  10.02$  1.16$  4.35$
|255>   Q  -1.3290  10.06$  1.98$  4.32$
|256>   Q  0.6645  10.46$  13.61$  2.17$
|257>   Q  0.6645  11.15$  12.21$  1.99$
|258>   Q  -1.3290  10.69$  12.92$  1.77$
|259>   Q  0.6645  13.54$  8.37$  3.4$
|260>   Q  0.6645  12.67$  7.84$  2.2$
|261>   Q  -1.3290  12.84$  8.33$  2.87$
|262>   Q  0.6645  11.54$  18.22$  2.67$
|263>   Q  0.6645  10.11$  18.46$  2.22$
|264>   Q  -1.3290  10.84$  18.68$  2.55$
|265>   Q  0.6645  17.47$  8.24$  2.18$
|266>   Q  0.6645  16.07$  8.42$  2.74$
|267>   Q  -1.3290  16.71$  8.55$  2.21$
|268>   Q  0.6645  5.05$  11.67$  20.06$
|269>   Q  0.6645  5.65$  10.49$  20.76$
|270>   Q  -1.3290  5.61$  11.07$  20.16$
|271>   Q  0.6645  17.21$  8.37$  16.46$
|272>   Q  0.6645  17.09$  9.03$  15.04$
|273>   Q  -1.3290  16.87$  8.88$  15.88$
|274>   Q  0.6645  14.06$  4.11$  13.19$
|275>   Q  0.6645  14.81$  3.4$  14.25$
|276>   Q  -1.3290  14.62$  4.06$  13.8$
|277>   Q  0.6645  5.1$  12.43$  0.83$
|278>   Q  0.6645  4.54$  12.16$  2.33$
|279>   Q  -1.3290  5.1$  12.12$  1.64$
|280>   Q  0.6645  18.75$  5.98$  7.04$
|281>   Q  0.6645  18.49$  6.98$  5.88$
|282>   Q  -1.3290  18.61$  6.21$  6.23$
|283>   Q  0.6645  10.16$  3.31$  8.4$
|284>   Q  0.6645  9.92$  4.82$  7.84$
|285>   Q  -1.3290  9.71$  4.02$  8.1$
|286>   Q  0.6645  11.8$  17.26$  16.95$
|287>   Q  0.6645  11.85$  17.12$  15.42$
|288>   Q  -1.3290  11.62$  17.46$  16.15$
|289>   Q  0.6645  10.79$  14.78$  4.58$
|290>   Q  0.6645  11.36$  13.69$  5.41$
|291>   Q  -1.3290  10.98$  14.4$  5.32$
|292>   Q  0.6645  9.59$  9.11$  22.01$
|293>   Q  0.6645  11.04$  8.67$  21.73$
|294>   Q  -1.3290  10.39$  9.21$  21.75$
|295>   Q  0.6645  20.56$  11.92$  10.18$
|296>   Q  0.6645  20.18$  13.37$  10.7$
|297>   Q  -1.3290  20.7$  12.74$  10.46$
|298>   Q  0.6645  5.16$  4.88$  12.14$
|299>   Q  0.6645  4.83$  3.82$  10.99$
|300>   Q  -1.3290  4.73$  4.29$  11.68$
|301>   Q  0.6645  10.3$  4.72$  1.25$
|302>   Q  0.6645  11.11$  3.5$  0.81$
|303>   Q  -1.3290  10.99$  4.32$  0.99$
|304>   Q  0.6645  14.83$  0.21$  11.77$
|305>   Q  0.6645  13.57$  1.15$  11.58$
|306>   Q  -1.3290  14.02$  0.42$  11.65$
|307>   Q  0.6645  16.9$  6.08$  17.45$
|308>   Q  0.6645  18.32$  6.41$  17.98$
|309>   Q  -1.3290  17.56$  6.59$  17.6$
|310>   Q  0.6645  2.97$  12.05$  13.25$
|311>   Q  0.6645  2.2$  13.37$  13.39$
|312>   Q  -1.3290  2.84$  12.82$  13.56$
|313>   Q  0.6645  14.57$  9.05$  17.68$
|314>   Q  0.6645  15.02$  8.96$  16.23$
|315>   Q  -1.3290  14.45$  9.07$  16.85$
|316>   Q  0.6645  4.4$  14.06$  14.36$
|317>   Q  0.6645  5$  14.88$  15.54$
|318>   Q  -1.3290  5.02$  14.47$  14.81$
|319>   Q  0.6645  14.09$  16.46$  16.93$
|320>   Q  0.6645  14.23$  17.08$  15.55$
|321>   Q  -1.3290  14.46$  16.89$  16.34$
|322>   Q  0.6645  8.53$  8.07$  16.43$
|323>   Q  0.6645  9.36$  7.28$  15.43$
|324>   Q  -1.3290  8.84$  7.88$  15.68$
|325>   Q  0.6645  9.42$  15.66$  7.61$
|326>   Q  0.6645  8.18$  14.88$  7.22$
|327>   Q  -1.3290  8.63$  15.38$  7.72$
|328>   Q  0.6645  7.18$  4.46$  10.39$
|329>   Q  0.6645  8.46$  4.29$  9.56$
|330>   Q  -1.3290  8.02$  4.38$  10.26$
|331>   Q  0.6645  9.01$  3.13$  18.79$
|332>   Q  0.6645  10.23$  3.48$  19.57$
|333>   Q  -1.3290  9.59$  2.98$  19.38$
|334>   Q  0.6645  20.94$  10.45$  7.48$
|335>   Q  0.6645  20.78$  9.44$  8.54$
|336>   Q  -1.3290  20.61$  10.18$  8.18$
|337>   Q  0.6645  8.36$  5.1$  17.75$
|338>   Q  0.6645  7.12$  4.56$  18.54$
|339>   Q  -1.3290  7.73$  5.11$  18.36$
|340>   Q  0.6645  18.34$  11.99$  9.25$
|341>   Q  0.6645  18.84$  10.55$  9.2$
|342>   Q  -1.3290  18.35$  11.18$  9.5$
|343>   Q  0.6645  11.8$  15.19$  15.03$
|344>   Q  0.6645  12.76$  15.31$  13.76$
|345>   Q  -1.3290  12.41$  15.56$  14.51$
|346>   Q  0.6645  8.24$  19.79$  15.02$
|347>   Q  0.6645  8.23$  18.19$  14.98$
|348>   Q  -1.3290  7.96$  18.98$  15.16$
|349>   Q  0.6645  12.62$  4.13$  5.56$
|350>   Q  0.6645  12.1$  3.07$  4.75$
|351>   Q  -1.3290  12.44$  3.78$  4.87$
|352>   Q  0.6645  8.08$  8.22$  13.67$
|353>   Q  0.6645  8.61$  7.84$  12.27$
|354>   Q  -1.3290  8.01$  7.99$  12.86$
|355>   Q  0.6645  18.39$  5.28$  9.44$
|356>   Q  0.6645  19.83$  5.77$  9.08$
|357>   Q  -1.3290  18.97$  5.69$  8.96$
|358>   Q  0.6645  12.47$  10.76$  19.99$
|359>   Q  0.6645  13.54$  11.59$  20.67$
|360>   Q  -1.3290  13.12$  10.89$  20.5$
|361>   Q  0.6645  7.29$  6.13$  12.75$
|362>   Q  0.6645  7.04$  4.97$  13.6$
|363>   Q  -1.3290  6.82$  5.57$  13.11$
|364>   Q  0.6645  14.84$  11.28$  17.34$
|365>   Q  0.6645  15.9$  12.44$  17.57$
|366>   Q  -1.3290  15.09$  12.09$  17.55$
|367>   Q  0.6645  18.11$  6.35$  14.2$
|368>   Q  0.6645  18.29$  6.63$  15.67$
|369>   Q  -1.3290  18.54$  6.63$  14.86$
|370>   Q  0.6645  11.52$  13.2$  18.47$
|371>   Q  0.6645  13.1$  12.73$  18.49$
|372>   Q  -1.3290  12.39$  13.13$  18.75$
|373>   Q  0.6645  3.1$  13$  10.71$
|374>   Q  0.6645  3.79$  13.9$  11.61$
|375>   Q  -1.3290  3.74$  13.47$  10.93$
|376>   Q  0.6645  20.14$  12.63$  3.03$
|377>   Q  0.6645  19.2$  12.64$  4.3$
|378>   Q  -1.3290  19.64$  12.29$  3.66$
|379>   Q  0.6645  4.56$  20.4$  10.14$
|380>   Q  0.6645  5.01$  18.95$  10.18$
|381>   Q  -1.3290  4.89$  19.69$  9.83$
|382>   Q  0.6645  9.24$  12.39$  19.47$
|383>   Q  0.6645  8.78$  12.73$  18.21$
|384>   Q  -1.3290  9.37$  12.51$  18.69$
|385>   Q  0.6645  5.18$  6.41$  2.61$
|386>   Q  0.6645  4.41$  7.49$  3.33$
|387>   Q  -1.3290  4.73$  7.13$  2.64$
|388>   Q  0.6645  13.72$  16.88$  6.75$
|389>   Q  0.6645  14.33$  17.9$  5.82$
|390>   Q  -1.3290  13.9$  17.65$  6.49$
|391>   Q  0.6645  6.85$  19.55$  3.01$
|392>   Q  0.6645  6.92$  18.15$  2.63$
|393>   Q  -1.3290  6.59$  18.78$  3.01$
|394>   Q  0.6645  3.35$  8.93$  9.92$
|395>   Q  0.6645  4.36$  8.7$  10.96$
|396>   Q  -1.3290  3.7$  8.51$  10.52$
|397>   Q  0.6645  7.85$  11.37$  15.54$
|398>   Q  0.6645  9.2$  10.86$  15.82$
|399>   Q  -1.3290  8.65$  11.47$  15.63$
|400>   Q  0.6645  10.25$  10.7$  18.79$
|401>   Q  0.6645  10.54$  9.75$  19.9$
|402>   Q  -1.3290  10.59$  10.01$  19.13$
|403>   Q  0.6645  14.02$  14.4$  8.15$
|404>   Q  0.6645  15.06$  15.03$  7.31$
|405>   Q  -1.3290  14.43$  14.54$  7.43$
|406>   Q  0.6645  17.01$  2$  15.24$
|407>   Q  0.6645  16.71$  3.46$  15.63$
|408>   Q  -1.3290  17.14$  2.87$  15.22$
|409>   Q  0.6645  19.03$  8.98$  4.89$
|410>   Q  0.6645  19.18$  9.22$  6.39$
|411>   Q  -1.3290  18.74$  9.01$  5.68$
|412>   Q  0.6645  2.25$  6.48$  12.2$
|413>   Q  0.6645  2.78$  5.44$  11.36$
|414>   Q  -1.3290  2.18$  5.94$  11.63$
|415>   Q  0.6645  13.6$  4.09$  3.23$
|416>   Q  0.6645  13.33$  4.45$  1.81$
|417>   Q  -1.3290  13.81$  4.25$  2.45$
|418>   Q  0.6645  12.02$  17.61$  11.79$
|419>   Q  0.6645  11.89$  19.04$  12.25$
|420>   Q  -1.3290  11.74$  18.41$  11.73$
|421>   Q  0.6645  5.45$  10.68$  15.02$
|422>   Q  0.6645  5.83$  10.5$  16.56$
|423>   Q  -1.3290  5.91$  10.79$  15.77$
|424>   Q  0.6645  5.49$  4.16$  2.04$
|425>   Q  0.6645  5.65$  5.38$  0.98$
|426>   Q  -1.3290  5.86$  4.84$  1.65$
|427>   Q  0.6645  17.66$  4.45$  5.48$
|428>   Q  0.6645  17.35$  2.96$  5.77$
|429>   Q  -1.3290  17.27$  3.8$  5.86$
|430>   Q  0.6645  0.44$  7.85$  7.08$
|431>   Q  0.6645  1.03$  8.53$  8.34$
|432>   Q  -1.3290  0.44$  8.1$  7.9$
|433>   Q  0.6645  14.43$  19.32$  13.05$
|434>   Q  0.6645  15.88$  18.75$  13.3$
|435>   Q  -1.3290  15.13$  18.85$  12.87$
|436>   Q  0.6645  10.29$  3.43$  16.48$
|437>   Q  0.6645  8.79$  3.44$  16.12$
|438>   Q  -1.3290  9.5$  3.74$  16.41$
|439>   Q  0.6645  15.99$  5.25$  2.67$
|440>   Q  0.6645  16.32$  4.77$  3.96$
|441>   Q  -1.3290  16.43$  5.27$  3.32$
|442>   Q  0.6645  16.49$  17.66$  16.58$
|443>   Q  0.6645  17.65$  18.66$  16.76$
|444>   Q  -1.3290  17.29$  17.96$  16.47$
|445>   Q  0.6645  15.17$  18.14$  11.08$
|446>   Q  0.6645  14.36$  18.25$  9.77$
|447>   Q  -1.3290  14.92$  17.89$  10.32$
|448>   Q  0.6645  8.24$  5.59$  2.64$
|449>   Q  0.6645  9.73$  6.16$  2.93$
|450>   Q  -1.3290  9.05$  5.85$  2.44$
|451>   Q  0.6645  16.83$  14.89$  10.67$
|452>   Q  0.6645  15.96$  15.93$  9.78$
|453>   Q  -1.3290  16.21$  15.14$  10.11$
|454>   Q  0.6645  4.79$  8.15$  5.46$
|455>   Q  0.6645  3.64$  9.11$  5.18$
|456>   Q  -1.3290  4.12$  8.46$  5.04$
|457>   Q  0.6645  11.79$  5.06$  17.5$
|458>   Q  0.6645  12.85$  5.32$  16.34$
|459>   Q  -1.3290  12.36$  4.87$  16.86$
|460>   Q  0.6645  8.35$  7.29$  18.33$
|461>   Q  0.6645  9.28$  8.46$  18.72$
|462>   Q  -1.3290  8.62$  8.09$  18.34$
|463>   Q  0.6645  4.26$  5.22$  17.6$
|464>   Q  0.6645  4.39$  5.69$  16.08$
|465>   Q  -1.3290  4.13$  5.22$  16.76$
|466>   Q  0.6645  19.97$  10.45$  16.7$
|467>   Q  0.6645  21.3$  11.02$  16.4$
|468>   Q  -1.3290  20.67$  10.53$  16.24$
|469>   Q  0.6645  15.7$  17.9$  4.06$
|470>   Q  0.6645  14.93$  19.23$  3.72$
|471>   Q  -1.3290  15.04$  18.44$  4.04$
|472>   Q  0.6645  17.35$  10.28$  20.75$
|473>   Q  0.6645  18.45$  9.21$  20.5$
|474>   Q  -1.3290  17.81$  9.71$  20.26$
|475>   Q  0.6645  9.94$  14.96$  17.01$
|476>   Q  0.6645  8.98$  16.12$  16.5$
|477>   Q  -1.3290  9.19$  15.38$  16.87$
|478>   Q  0.6645  12.47$  1.85$  14.07$
|479>   Q  0.6645  11.27$  2.73$  13.41$
|480>   Q  -1.3290  11.69$  2$  13.72$
|481>   Q  0.6645  12.25$  18.94$  9.81$
|482>   Q  0.6645  12.69$  18.41$  8.47$
|483>   Q  -1.3290  12.65$  18.99$  9.08$
|484>   Q  0.6645  11.57$  7.04$  4.16$
|485>   Q  0.6645  11.68$  5.46$  4.12$
|486>   Q  -1.3290  11.28$  6.23$  4.1$
|487>   Q  0.6645  2.89$  12.36$  3.58$
|488>   Q  0.6645  2.25$  10.91$  3.34$
|489>   Q  -1.3290  2.87$  11.5$  3.49$
|490>   Q  0.6645  5.22$  9.89$  3.7$
|491>   Q  0.6645  6.42$  10.61$  3.15$
|492>   Q  -1.3290  6.01$  10.1$  3.69$
|493>   Q  0.6645  5.44$  3.69$  9.15$
|494>   Q  0.6645  5.01$  5.22$  9.12$
|495>   Q  -1.3290  5.52$  4.53$  9.13$
|496>   Q  0.6645  14.29$  7.71$  20.22$
|497>   Q  0.6645  14.29$  6.12$  20$
|498>   Q  -1.3290  14.03$  6.87$  20.31$
|499>   Q  0.6645  5.69$  4.68$  7.11$
|500>   Q  0.6645  5.54$  5.23$  5.88$
|501>   Q  -1.3290  5.31$  4.7$  6.41$
|502>   Q  0.6645  11.1$  15.99$  3.02$
|503>   Q  0.6645  9.76$  15.62$  2.43$
|504>   Q  -1.3290  10.49$  15.47$  2.82$
|505>   Q  0.6645  7.75$  4.98$  5.21$
|506>   Q  0.6645  8$  6.47$  4.82$
|507>   Q  -1.3290  7.55$  5.77$  5$
|508>   Q  0.6645  9.08$  18.95$  16.97$
|509>   Q  0.6645  9.75$  19.4$  18.25$
|510>   Q  -1.3290  9.24$  18.92$  17.79$
|511>   Q  0.6645  5.77$  16.96$  10.53$
|512>   Q  0.6645  4.52$  16.91$  11.53$
|513>   Q  -1.3290  5.11$  17.26$  10.99$
|514>   Q  0.6645  3.66$  17.34$  6.5$
|515>   Q  0.6645  3.76$  17.39$  4.94$
|516>   Q  -1.3290  4.05$  17.33$  5.76$
|517>   Q  0.6645  18.55$  7.28$  9.9$
|518>   Q  0.6645  19.39$  7.83$  10.89$
|519>   Q  -1.3290  18.65$  7.75$  10.54$
|520>   Q  0.6645  12.75$  2.7$  8.33$
|521>   Q  0.6645  12.3$  2.35$  9.67$
|522>   Q  -1.3290  12.18$  2.45$  8.85$
|523>   Q  0.6645  16.68$  19.03$  9.76$
|524>   Q  0.6645  17.59$  19.35$  8.57$
|525>   Q  -1.3290  17.23$  19.45$  9.35$
|526>   Q  0.6645  13.34$  12.76$  2.32$
|527>   Q  0.6645  13.24$  14.33$  2.7$
|528>   Q  -1.3290  13.4$  13.5$  2.79$
|529>   Q  0.6645  16.87$  16.3$  4.77$
|530>   Q  0.6645  17.43$  16.28$  3.33$
|531>   Q  -1.3290  17.09$  16.64$  4.03$
|532>   Q  0.6645  12.68$  6.72$  0.05$
|533>   Q  0.6645  11.63$  6.15$  0.89$
|534>   Q  -1.3290  11.96$  6.74$  0.43$
|535>   Q  0.6645  16.56$  9.74$  12.4$
|536>   Q  0.6645  17.28$  8.5$  11.9$
|537>   Q  -1.3290  16.67$  8.88$  12.34$
|538>   Q  0.6645  16.01$  5.47$  13.56$
|539>   Q  0.6645  16.31$  6.94$  13.04$
|540>   Q  -1.3290  16.47$  6.11$  13.24$
|541>   Q  0.6645  11.64$  19.51$  15.87$
|542>   Q  0.6645  11.77$  20.78$  16.77$
|543>   Q  -1.3290  11.8$  20.33$  16.04$
|544>   Q  0.6645  7.48$  14$  17.04$
|545>   Q  0.6645  6.42$  12.94$  16.86$
|546>   Q  -1.3290  6.92$  13.42$  17.3$
|547>   Q  0.6645  11.15$  1.52$  15.86$
|548>   Q  0.6645  11.44$  1.42$  17.44$
|549>   Q  -1.3290  11.41$  1.8$  16.67$
|550>   Q  0.6645  18.21$  10.35$  18.39$
|551>   Q  0.6645  17.85$  10.42$  16.89$
|552>   Q  -1.3290  18.31$  10.61$  17.58$
|553>   Q  0.6645  4.53$  15.54$  13.24$
|554>   Q  0.6645  3.17$  16.22$  13.06$
|555>   Q  -1.3290  3.82$  15.72$  12.84$
|556>   Q  0.6645  16.3$  3.68$  10.32$
|557>   Q  0.6645  15.68$  2.71$  9.26$
|558>   Q  -1.3290  15.7$  3.4$  9.79$
|559>   Q  0.6645  11.74$  13.55$  22.26$
|560>   Q  0.6645  12.12$  13.58$  20.74$
|561>   Q  -1.3290  12.04$  13.91$  21.52$
|562>   Q  0.6645  8.33$  5.52$  20.07$
|563>   Q  0.6645  8.68$  6.49$  21.29$
|564>   Q  -1.3290  8.8$  5.84$  20.74$
|565>   Q  0.6645  11.86$  20.72$  8.42$
|566>   Q  0.6645  11.5$  22.17$  8.22$
|567>   Q  -1.3290  11.37$  21.36$  8.19$
|568>   Q  0.6645  17.45$  15.82$  7.27$
|569>   Q  0.6645  16.79$  17.32$  6.99$
|570>   Q  -1.3290  16.84$  16.46$  7.24$
|571>   Q  0.6645  3.87$  14.05$  8.24$
|572>   Q  0.6645  2.84$  14.76$  9.23$
|573>   Q  -1.3290  3.16$  14.52$  8.43$
|574>   Q  0.6645  7.63$  15.31$  3.19$
|575>   Q  0.6645  8.04$  16.75$  3.58$
|576>   Q  -1.3290  7.75$  16.13$  3.03$
|577>   Q  0.6645  3.72$  9.62$  13.59$
|578>   Q  0.6645  4.99$  10.07$  12.92$
|579>   Q  -1.3290  4.46$  10.04$  13.58$
|580>   Q  0.6645  9.08$  9.11$  4.15$
|581>   Q  0.6645  7.75$  8.72$  4.12$
|582>   Q  -1.3290  8.53$  8.55$  4.24$
|583>   Q  0.6645  14.05$  2.93$  10.82$
|584>   Q  0.6645  12.71$  3.67$  11.08$
|585>   Q  -1.3290  13.26$  3.04$  11.14$
|586>   Q  0.6645  2.26$  10.38$  9.01$
|587>   Q  0.6645  2.66$  9.84$  7.71$
|588>   Q  -1.3290  2.43$  9.77$  8.5$
|589>   Q  0.6645  18.42$  10.54$  12.88$
|590>   Q  0.6645  18.21$  11.04$  11.39$
|591>   Q  -1.3290  18.12$  11.06$  12.25$
|592>   Q  0.6645  8.03$  20.59$  9.31$
|593>   Q  0.6645  9.59$  20.67$  9$
|594>   Q  -1.3290  8.84$  20.3$  9.22$
|595>   Q  0.6645  9.84$  18.4$  11.63$
|596>   Q  0.6645  8.53$  18.98$  11.06$
|597>   Q  -1.3290  8.98$  18.51$  11.6$
|598>   Q  0.6645  13.73$  16.53$  19.22$
|599>   Q  0.6645  12.87$  15.39$  18.74$
|600>   Q  -1.3290  13.07$  16.21$  18.79$
|601>   Q  0.6645  11.42$  12.98$  15.87$
|602>   Q  0.6645  10.01$  13.55$  15.6$
|603>   Q  -1.3290  10.85$  13.57$  15.69$
|604>   Q  0.6645  9.77$  4.52$  13.6$
|605>   Q  0.6645  9.3$  4.22$  12.16$
|606>   Q  -1.3290  9.62$  3.99$  12.91$
|607>   Q  0.6645  13.16$  16.42$  1.71$
|608>   Q  0.6645  13.89$  17.09$  2.94$
|609>   Q  -1.3290  13.31$  16.59$  2.54$
|610>   Q  0.6645  7.21$  12.19$  20.62$
|611>   Q  0.6645  7.74$  13.61$  21.19$
|612>   Q  -1.3290  7.73$  12.75$  21.02$
|613>   Q  0.6645  17.78$  12.62$  18.67$
|614>   Q  0.6645  16.48$  12.61$  19.5$
|615>   Q  -1.3290  17.1$  12.95$  19.04$
|616>   Q  0.6645  17.48$  13.95$  4.99$
|617>   Q  0.6645  18.08$  13.64$  6.28$
|618>   Q  -1.3290  18.08$  13.96$  5.54$
|619>   Q  0.6645  7.58$  13.07$  4.13$
|620>   Q  0.6645  6.58$  13.11$  2.82$
|621>   Q  -1.3290  7.06$  13.38$  3.5$
|622>   Q  0.6645  5.64$  14.42$  4.72$
|623>   Q  0.6645  4.94$  15.56$  5.47$
|624>   Q  -1.3290  5.11$  14.74$  5.28$
|625>   Q  0.6645  14.98$  5.19$  16.04$
|626>   Q  0.6645  14.91$  4.43$  17.42$
|627>   Q  -1.3290  15.31$  4.77$  16.73$
|628>   Q  0.6645  10.68$  5.4$  20.17$
|629>   Q  0.6645  12.04$  6.08$  19.67$
|630>   Q  -1.3290  11.37$  5.53$  19.65$
|631>   Q  0.6645  8.07$  15.86$  -0.29$
|632>   Q  0.6645  7.33$  15.62$  1.07$
|633>   Q  -1.3290  7.55$  15.46$  0.24$
|634>   Q  0.6645  16.19$  11.05$  5.66$
|635>   Q  0.6645  17.15$  10.13$  5.16$
|636>   Q  -1.3290  16.65$  10.75$  5.06$
|637>   Q  0.6645  17.37$  14.32$  16.76$
|638>   Q  0.6645  16.13$  14.48$  15.87$
|639>   Q  -1.3290  16.92$  14.25$  16.05$
|640>   Q  0.6645  5.54$  6.22$  14.23$
|641>   Q  0.6645  5.18$  7.46$  14.92$
|642>   Q  -1.3290  4.99$  6.73$  14.62$
|643>   Q  0.6645  5.31$  18.96$  6.26$
|644>   Q  0.6645  5.65$  19.44$  7.66$
|645>   Q  -1.3290  5.79$  19.36$  6.86$
|646>   Q  0.6645  5.91$  9.93$  18.62$
|647>   Q  0.6645  6.61$  8.76$  17.91$
|648>   Q  -1.3290  6$  9.3$  18.03$
|649>   Q  0.6645  2.87$  6.14$  8.37$
|650>   Q  0.6645  3.46$  6.82$  9.86$
|651>   Q  -1.3290  3.39$  6.28$  9.1$
|652>   Q  0.6645  2.77$  13.44$  15.66$
|653>   Q  0.6645  2.86$  14.55$  16.58$
|654>   Q  -1.3290  2.74$  13.76$  16.42$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.040000   10.580000   12.350000
  H     10.010000   10.590000   12.500000
  H     11.360000   11.530000   12.810000
  C     11.410000   10.510000   10.890000
  H     12.390000   10.890000   10.800000
  H     11.510000    9.450000   10.600000
  C     10.320000   11.300000   10.010000
  H     10.160000   12.360000   10.340000
  H      9.410000   10.810000   10.200000
  C     10.690000   11.450000    8.580000
  H     11.550000   12.120000    8.470000
  H      9.940000   11.940000    7.960000
  O     11.130000   10.240000    7.920000
  H     10.430000    9.620000    7.710000
  O     11.710000    9.530000   13.150000
  H     11.610000    9.680000   14.090000
  O      8.730000    8.410000    7.960000
  H      9.070000    7.660000    7.430000
  H      8.260000    9.050000    7.450000
  O     12.480000    6.920000   13.270000
  H     12.270000    7.840000   13.030000
  H     12.750000    6.440000   12.510000
  O     13.460000    9.370000    8.770000
  H     12.770000    9.910000    8.320000
  H     14.040000    9.900000    9.320000
  O     14.350000   11.110000   13.540000
  H     14.900000   11.660000   12.980000
  H     14.090000   10.400000   12.990000
  O      8.850000   13.790000   11.730000
  H      8.600000   13.610000   12.600000
  H      8.370000   14.600000   11.480000
  O     13.670000   13.120000   10.400000
  H     12.780000   13.350000   10.320000
  H     14.060000   13.450000   11.220000
  O     12.860000    6.660000    8.370000
  H     13.280000    7.490000    8.800000
  H     13.410000    6.220000    7.700000
  O      8.340000   13.350000    5.900000
  H      8.130000   12.480000    6.240000
  H      9.240000   13.450000    5.630000
  O     12.360000   11.190000   15.870000
  H     13.060000   11.290000   15.190000
  H     12.700000   10.400000   16.370000
  O      6.510000   12.570000   10.130000
  H      5.720000   12.860000   10.490000
  H      7.180000   13.130000   10.570000
  O     10.340000    5.820000   14.550000
  H     10.470000    5.530000   15.430000
  H     11.160000    6.200000   14.160000
  O     15.920000    8.080000    8.730000
  H     15.070000    8.540000    8.730000
  H     16.540000    8.720000    9.110000
  O     12.380000   12.050000    5.240000
  H     12.970000   12.450000    4.620000
  H     12.930000   11.860000    6.010000
  O     11.320000   14.690000    9.960000
  H     11.030000   14.920000    9.060000
  H     10.500000   14.580000   10.420000
  O      9.340000    7.100000   10.390000
  H      8.970000    6.270000   10.170000
  H      9.500000    7.590000    9.540000
  O     13.920000    6.540000   15.710000
  H     13.970000    7.350000   16.250000
  H     13.440000    6.860000   14.890000
  O     15.200000   10.950000   10.080000
  H     14.740000   11.770000   10.170000
  H     16.110000   11.190000   10.100000
  O     15.370000   13.520000   12.530000
  H     16.030000   14.110000   12.210000
  H     15.270000   13.850000   13.430000
  O     11.870000    5.490000   10.680000
  H     11.240000    6.200000   10.780000
  H     12.450000    5.770000    9.920000
  O      7.840000   16.000000   10.650000
  H      8.390000   16.680000   10.990000
  H      8.120000   15.870000    9.690000
  O      7.890000   13.960000   14.210000
  H      8.260000   13.170000   14.660000
  H      6.980000   13.980000   14.490000
  O     10.390000    6.450000    7.110000
  H     11.180000    6.830000    7.520000
  H     10.690000    6.230000    6.210000
  O     12.900000   15.860000   11.740000
  H     13.860000   15.960000   11.430000
  H     12.410000   15.460000   10.970000
  O     14.910000   11.620000    6.850000
  H     14.810000   11.140000    7.700000
  H     14.890000   12.610000    7.040000
  O      7.270000   10.540000    6.480000
  H      7.190000   10.260000    5.550000
  H      6.460000   10.960000    6.730000
  O      5.310000    7.690000    7.270000
  H      6.200000    7.780000    7.600000
  H      4.830000    7.200000    7.930000
  Q      8.470000   16.680000   13.470000
  Q      8.330000   15.690000   14.570000
  Q      8.470000   16.440000   14.260000
  Q      0.430000   12.540000    6.230000
  Q      1.200000   13.790000    6.950000
  Q      0.530000   13.380000    6.560000
  Q      2.420000    3.390000    5.040000
  Q      4.000000    3.950000    5.090000
  Q      3.220000    3.690000    4.760000
  Q     15.470000    7.510000    4.800000
  Q     15.540000    9.070000    4.750000
  Q     15.380000    8.300000    4.470000
  Q      5.270000    8.760000    1.310000
  Q      5.340000   10.280000    1.060000
  Q      5.390000    9.470000    0.860000
  Q      7.690000   20.060000    6.250000
  Q      8.720000   20.490000    7.340000
  Q      8.350000   20.490000    6.570000
  Q      0.990000   12.320000    9.980000
  Q      1.360000   11.250000   10.960000
  Q      1.510000   11.780000   10.310000
  Q     19.350000    8.340000   14.180000
  Q     20.130000    9.560000   14.480000
  Q     19.620000    9.090000   14.000000
  Q     16.020000   12.400000    4.170000
  Q     14.970000   13.590000    3.820000
  Q     15.690000   13.230000    4.150000
  Q     14.620000    0.790000   15.110000
  Q     13.480000    1.680000   15.910000
  Q     14.090000    1.480000   15.310000
  Q     16.390000   10.110000    0.960000
  Q     16.940000   11.570000    0.500000
  Q     16.450000   10.840000    0.460000
  Q      7.430000    2.240000   14.240000
  Q      8.390000    3.190000   13.710000
  Q      7.810000    2.940000   14.240000
  Q     17.330000   14.220000    8.800000
  Q     18.820000   14.330000    8.380000
  Q     18.080000   13.940000    8.470000
  Q      0.130000    9.170000   12.780000
  Q      1.450000    9.010000   12.110000
  Q      0.670000    9.290000   12.180000
  Q     17.920000    3.840000   11.500000
  Q     17.550000    5.310000   11.540000
  Q     17.800000    4.600000   11.190000
  Q     14.550000   13.050000   15.460000
  Q     13.780000   14.390000   15.260000
  Q     14.420000   13.850000   15.160000
  Q      3.450000   14.410000    2.720000
  Q      3.490000   14.290000    4.210000
  Q      3.130000   14.190000    3.460000
  Q      1.910000    4.960000    6.250000
  Q      3.310000    5.390000    6.570000
  Q      2.490000    5.500000    6.500000
  Q      3.970000    9.250000   17.860000
  Q      2.540000    8.630000   18.050000
  Q      3.160000    9.250000   18.110000
  Q      6.340000   15.750000   19.360000
  Q      5.940000   14.370000   18.900000
  Q      5.810000   15.110000   19.260000
  Q      8.300000   17.320000    5.750000
  Q      9.560000   18.000000    5.380000
  Q      8.900000   17.520000    5.230000
  Q      6.000000   12.660000    7.910000
  Q      5.280000   13.300000    6.690000
  Q      5.550000   12.680000    7.190000
  Q      6.210000   10.720000   11.200000
  Q      6.640000    9.240000   11.510000
  Q      6.100000    9.900000   11.470000
  Q      9.140000   10.620000    2.290000
  Q      8.410000   11.280000    1.120000
  Q      8.480000   10.780000    1.810000
  Q     18.510000   14.620000   12.300000
  Q     18.220000   13.150000   11.860000
  Q     18.380000   13.980000   11.750000
  Q      7.540000    8.710000    0.810000
  Q      8.280000    7.490000    1.360000
  Q      7.970000    7.990000    0.760000
  Q     12.520000    3.750000   19.520000
  Q     12.610000    2.930000   18.290000
  Q     12.530000    3.040000   19.080000
  Q      3.890000   11.490000    6.510000
  Q      3.120000   11.020000    5.260000
  Q      3.340000   11.010000    6.080000
  Q     13.930000   13.590000   21.880000
  Q     14.970000   12.590000   22.130000
  Q     14.560000   13.140000   21.650000
  Q     14.490000    4.060000    8.320000
  Q     14.580000    4.710000    7.000000
  Q     14.160000    4.310000    7.590000
  Q     14.590000    3.600000   20.840000
  Q     15.840000    3.900000   19.960000
  Q     15.020000    4.030000   20.260000
  Q     13.080000   10.150000    1.930000
  Q     12.960000   10.790000    0.530000
  Q     13.150000   10.790000    1.350000
  Q      4.940000   18.750000   15.670000
  Q      6.310000   17.960000   15.820000
  Q      5.450000   18.090000   15.710000
  Q      6.060000   19.310000   12.120000
  Q      6.880000   19.600000   13.350000
  Q      6.370000   19.790000   12.710000
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  Q     11.350000   15.610000    6.800000
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  Q      9.710000    4.020000    8.100000
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  Q      2.870000    6.140000    8.370000
  Q      3.460000    6.820000    9.860000
  Q      3.390000    6.280000    9.100000
  Q      2.770000   13.440000   15.660000
  Q      2.860000   14.550000   16.580000
  Q      2.740000   13.760000   16.420000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.862577   19.993302   23.338118
   1 H     1.0000    0     1.008   18.916159   20.012200   23.621577
   2 H     1.0000    0     1.008   21.467289   21.788542   24.207392
   3 C     6.0000    0    12.011   21.561775   19.861022   20.579118
   4 H     1.0000    0     1.008   23.413707   20.579118   20.409042
   5 H     1.0000    0     1.008   21.750748   17.857912   20.031097
   6 C     6.0000    0    12.011   19.501974   21.353905   18.916159
   7 H     1.0000    0     1.008   19.199618   23.357015   19.539768
   8 H     1.0000    0     1.008   17.782323   20.427940   19.275207
   9 C     6.0000    0    12.011   20.201172   21.637364   16.213850
  10 H     1.0000    0     1.008   21.826337   22.903481   16.005980
  11 H     1.0000    0     1.008   18.783878   22.563330   15.042220
  12 O     8.0000    0    15.999   21.032652   19.350796   14.966631
  13 H     1.0000    0     1.008   19.709844   18.179165   14.569788
  14 O     8.0000    0    15.999   22.128693   18.009090   24.849899
  15 H     1.0000    0     1.008   21.939720   18.292549   26.626241
  16 O     8.0000    0    15.999   16.497309   15.892597   15.042220
  17 H     1.0000    0     1.008   17.139816   14.475302   14.040665
  18 H     1.0000    0     1.008   15.609138   17.102022   14.078460
  19 O     8.0000    0    15.999   23.583782   13.076905   25.076666
  20 H     1.0000    0     1.008   23.186940   14.815453   24.623132
  21 H     1.0000    0     1.008   24.094008   12.169836   23.640474
  22 O     8.0000    0    15.999   25.435714   17.706734   16.572898
  23 H     1.0000    0     1.008   24.131803   18.727186   15.722521
  24 H     1.0000    0     1.008   26.531755   18.708289   17.612248
  25 O     8.0000    0    15.999   27.117570   20.994857   25.586892
  26 H     1.0000    0     1.008   28.156919   22.034207   24.528645
  27 H     1.0000    0     1.008   26.626241   19.653152   24.547542
  28 O     8.0000    0    15.999   16.724076   26.059323   22.166488
  29 H     1.0000    0     1.008   16.251645   25.719173   23.810549
  30 H     1.0000    0     1.008   15.817008   27.590002   21.694056
  31 O     8.0000    0    15.999   25.832556   24.793207   19.653152
  32 H     1.0000    0     1.008   24.150700   25.227844   19.501974
  33 H     1.0000    0     1.008   26.569549   25.416817   21.202727
  34 O     8.0000    0    15.999   24.301878   12.585576   15.817008
  35 H     1.0000    0     1.008   25.095563   14.154049   16.629590
  36 H     1.0000    0     1.008   25.341227   11.754097   14.550891
  37 O     8.0000    0    15.999   15.760316   25.227844   11.149384
  38 H     1.0000    0     1.008   15.363473   23.583782   11.791891
  39 H     1.0000    0     1.008   17.461069   25.416817   10.639158
  40 O     8.0000    0    15.999   23.357015   21.146035   29.989954
  41 H     1.0000    0     1.008   24.679823   21.335008   28.704940
  42 H     1.0000    0     1.008   23.999522   19.653152   30.934817
  43 O     8.0000    0    15.999   12.302117   23.753858   19.142926
  44 H     1.0000    0     1.008   10.809233   24.301878   19.823227
  45 H     1.0000    0     1.008   13.568234   24.812104   19.974405
  46 O     8.0000    0    15.999   19.539768   10.998206   27.495515
  47 H     1.0000    0     1.008   19.785433   10.450186   29.158474
  48 H     1.0000    0     1.008   21.089344   11.716302   26.758522
  49 O     8.0000    0    15.999   30.084440   15.268987   16.497309
  50 H     1.0000    0     1.008   28.478173   16.138261   16.497309
  51 H     1.0000    0     1.008   31.256070   16.478412   17.215405
  52 O     8.0000    0    15.999   23.394810   22.771200    9.902165
  53 H     1.0000    0     1.008   24.509748   23.527090    8.730535
  54 H     1.0000    0     1.008   24.434159   22.412152   11.357254
  55 O     8.0000    0    15.999   21.391700   27.760077   18.821672
  56 H     1.0000    0     1.008   20.843679   28.194714   17.120919
  57 H     1.0000    0     1.008   19.842124   27.552207   19.690946
  58 O     8.0000    0    15.999   17.650042   13.417056   19.634255
  59 H     1.0000    0     1.008   16.950843   11.848583   19.218515
  60 H     1.0000    0     1.008   17.952398   14.343021   18.027987
  61 O     8.0000    0    15.999   26.304988   12.358809   29.687598
  62 H     1.0000    0     1.008   26.399474   13.889487   30.708050
  63 H     1.0000    0     1.008   25.397919   12.963521   28.138022
  64 O     8.0000    0    15.999   28.723837   20.692501   19.048439
  65 H     1.0000    0     1.008   27.854563   22.242077   19.218515
  66 H     1.0000    0     1.008   30.443488   21.146035   19.086234
  67 O     8.0000    0    15.999   29.045091   25.549097   23.678268
  68 H     1.0000    0     1.008   30.292310   26.664036   23.073556
  69 H     1.0000    0     1.008   28.856118   26.172707   25.379022
  70 O     8.0000    0    15.999   22.431049   10.374596   20.182275
  71 H     1.0000    0     1.008   21.240522   11.716302   20.371248
  72 H     1.0000    0     1.008   23.527090   10.903720   18.746083
  73 O     8.0000    0    15.999   14.815453   30.235618   20.125583
  74 H     1.0000    0     1.008   15.854802   31.520632   20.768090
  75 H     1.0000    0     1.008   15.344576   29.989954   18.311446
  76 O     8.0000    0    15.999   14.909939   26.380577   26.853008
  77 H     1.0000    0     1.008   15.609138   24.887693   27.703385
  78 H     1.0000    0     1.008   13.190288   26.418371   27.382132
  79 O     8.0000    0    15.999   19.634255   12.188734   13.435953
  80 H     1.0000    0     1.008   21.127138   12.906829   14.210741
  81 H     1.0000    0     1.008   20.201172   11.772994   11.735199
  82 O     8.0000    0    15.999   24.377467   29.971056   22.185385
  83 H     1.0000    0     1.008   26.191604   30.160029   21.599570
  84 H     1.0000    0     1.008   23.451501   29.215166   20.730296
  85 O     8.0000    0    15.999   28.175817   21.958618   12.944624
  86 H     1.0000    0     1.008   27.986844   21.051549   14.550891
  87 H     1.0000    0     1.008   28.138022   23.829447   13.303672
  88 O     8.0000    0    15.999   13.738309   19.917713   12.245425
  89 H     1.0000    0     1.008   13.587131   19.388590   10.487980
  90 H     1.0000    0     1.008   12.207631   20.711398   12.717857
  91 O     8.0000    0    15.999   10.034446   14.531994   13.738309
  92 H     1.0000    0     1.008   11.716302   14.702069   14.361919
  93 H     1.0000    0     1.008    9.127377   13.606028   14.985528
  94 Q     0.6645    0     0.000   16.005980   31.520632   25.454611
  95 Q     0.6645    0     0.000   15.741419   29.649803   27.533310
  96 Q    -1.3290    0     0.000   16.005980   31.067098   26.947495
  97 Q     0.6645    0     0.000    0.812582   23.697166   11.772994
  98 Q     0.6645    0     0.000    2.267671   26.059323   13.133597
  99 Q    -1.3290    0     0.000    1.001555   25.284536   12.396603
 100 Q     0.6645    0     0.000    4.573137    6.406172    9.524220
 101 Q     0.6645    0     0.000    7.558905    7.464418    9.618706
 102 Q    -1.3290    0     0.000    6.084918    6.973089    8.995096
 103 Q     0.6645    0     0.000   29.234063   14.191843    9.070685
 104 Q     0.6645    0     0.000   29.366344   17.139816    8.976199
 105 Q    -1.3290    0     0.000   29.063988   15.684727    8.447076
 106 Q     0.6645    0     0.000    9.958857   16.554001    2.475541
 107 Q     0.6645    0     0.000   10.091138   19.426385    2.003110
 108 Q    -1.3290    0     0.000   10.185624   17.895706    1.625164
 109 Q     0.6645    0     0.000   14.531994   37.907906   11.810788
 110 Q     0.6645    0     0.000   16.478412   38.720488   13.870590
 111 Q    -1.3290    0     0.000   15.779213   38.720488   12.415501
 112 Q     0.6645    0     0.000    1.870829   23.281426   18.859467
 113 Q     0.6645    0     0.000    2.570028   21.259419   20.711398
 114 Q    -1.3290    0     0.000    2.853486   22.260974   19.483076
 115 Q     0.6645    0     0.000   36.566201   15.760316   26.796317
 116 Q     0.6645    0     0.000   38.040187   18.065782   27.363234
 117 Q    -1.3290    0     0.000   37.076427   17.177611   26.456166
 118 Q     0.6645    0     0.000   30.273413   23.432604    7.880158
 119 Q     0.6645    0     0.000   28.289200   25.681378    7.218754
 120 Q    -1.3290    0     0.000   29.649803   25.001077    7.842363
 121 Q     0.6645    0     0.000   27.627796    1.492884   28.553762
 122 Q     0.6645    0     0.000   25.473508    3.174740   30.065543
 123 Q    -1.3290    0     0.000   26.626241    2.796795   28.931707
 124 Q     0.6645    0     0.000   30.972611   19.105131    1.814137
 125 Q     0.6645    0     0.000   32.011961   21.864131    0.944863
 126 Q    -1.3290    0     0.000   31.085995   20.484631    0.869274
 127 Q     0.6645    0     0.000   14.040665    4.232987   26.909700
 128 Q     0.6645    0     0.000   15.854802    6.028226   25.908145
 129 Q    -1.3290    0     0.000   14.758761    5.555795   26.909700
 130 Q     0.6645    0     0.000   32.748954   26.871906   16.629590
 131 Q     0.6645    0     0.000   35.564646   27.079775   15.835905
 132 Q    -1.3290    0     0.000   34.166249   26.342782   16.005980
 133 Q     0.6645    0     0.000    0.245664   17.328789   24.150700
 134 Q     0.6645    0     0.000    2.740103   17.026432   22.884583
 135 Q    -1.3290    0     0.000    1.266117   17.555556   23.016864
 136 Q     0.6645    0     0.000   33.863892    7.256548   21.731851
 137 Q     0.6645    0     0.000   33.164694   10.034446   21.807440
 138 Q    -1.3290    0     0.000   33.637125    8.692740   21.146035
 139 Q     0.6645    0     0.000   27.495515   24.660926   29.215166
 140 Q     0.6645    0     0.000   26.040426   27.193159   28.837221
 141 Q    -1.3290    0     0.000   27.249851   26.172707   28.648248
 142 Q     0.6645    0     0.000    6.519555   27.230954    5.140055
 143 Q     0.6645    0     0.000    6.595144   27.004186    7.955747
 144 Q    -1.3290    0     0.000    5.914843   26.815214    6.538452
 145 Q     0.6645    0     0.000    3.609377    9.373042   11.810788
 146 Q     0.6645    0     0.000    6.254994   10.185624   12.415501
 147 Q    -1.3290    0     0.000    4.705418   10.393494   12.283220
 148 Q     0.6645    0     0.000    7.502213   17.479967   33.750509
 149 Q     0.6645    0     0.000    4.799904   16.308337   34.109557
 150 Q    -1.3290    0     0.000    5.971535   17.479967   34.222940
 151 Q     0.6645    0     0.000   11.980864   29.763187   36.585098
 152 Q     0.6645    0     0.000   11.224973   27.155365   35.715824
 153 Q    -1.3290    0     0.000   10.979309   28.553762   36.396125
 154 Q     0.6645    0     0.000   15.684727   32.730057   10.865925
 155 Q     0.6645    0     0.000   18.065782   34.015070   10.166727
 156 Q    -1.3290    0     0.000   16.818563   33.108002    9.883268
 157 Q     0.6645    0     0.000   11.338357   23.923933   14.947734
 158 Q     0.6645    0     0.000    9.977754   25.133358   12.642268
 159 Q    -1.3290    0     0.000   10.487980   23.961727   13.587131
 160 Q     0.6645    0     0.000   11.735199   20.257864   21.164933
 161 Q     0.6645    0     0.000   12.547782   17.461069   21.750748
 162 Q    -1.3290    0     0.000   11.527329   18.708289   21.675159
 163 Q     0.6645    0     0.000   17.272097   20.068892    4.327473
 164 Q     0.6645    0     0.000   15.892597   21.316111    2.116493
 165 Q    -1.3290    0     0.000   16.024878   20.371248    3.420404
 166 Q     0.6645    0     0.000   34.978831   27.627796   23.243631
 167 Q     0.6645    0     0.000   34.430810   24.849899   22.412152
 168 Q    -1.3290    0     0.000   34.733166   26.418371   22.204282
 169 Q     0.6645    0     0.000   14.248535   16.459515    1.530678
 170 Q     0.6645    0     0.000   15.646932   14.154049    2.570028
 171 Q    -1.3290    0     0.000   15.061117   15.098912    1.436192
 172 Q     0.6645    0     0.000   23.659371    7.086473   36.887454
 173 Q     0.6645    0     0.000   23.829447    5.536898   34.563091
 174 Q    -1.3290    0     0.000   23.678268    5.744767   36.055975
 175 Q     0.6645    0     0.000    7.351035   21.712953   12.302117
 176 Q     0.6645    0     0.000    5.895946   20.824782    9.939959
 177 Q    -1.3290    0     0.000    6.311685   20.805885   11.489535
 178 Q     0.6645    0     0.000   26.323885   25.681378   41.347208
 179 Q     0.6645    0     0.000   28.289200   23.791652   41.819639
 180 Q    -1.3290    0     0.000   27.514413   24.831001   40.912571
 181 Q     0.6645    0     0.000   27.382132    7.672288   15.722521
 182 Q     0.6645    0     0.000   27.552207    8.900610   13.228083
 183 Q    -1.3290    0     0.000   26.758522    8.144720   14.343021
 184 Q     0.6645    0     0.000   27.571104    6.803014   39.381893
 185 Q     0.6645    0     0.000   29.933262    7.369932   37.718934
 186 Q    -1.3290    0     0.000   28.383687    7.615596   38.285851
 187 Q     0.6645    0     0.000   24.717618   19.180720    3.647171
 188 Q     0.6645    0     0.000   24.490851   20.390145    1.001555
 189 Q    -1.3290    0     0.000   24.849899   20.390145    2.551130
 190 Q     0.6645    0     0.000    9.335247   35.432365   29.612009
 191 Q     0.6645    0     0.000   11.924172   33.939481   29.895467
 192 Q    -1.3290    0     0.000   10.299007   34.185146   29.687598
 193 Q     0.6645    0     0.000   11.451740   36.490612   22.903481
 194 Q     0.6645    0     0.000   13.001316   37.038632   25.227844
 195 Q    -1.3290    0     0.000   12.037555   37.397680   24.018419
 196 Q     0.6645    0     0.000   29.593111   13.417056   13.322569
 197 Q     0.6645    0     0.000   30.991509   11.224973   12.075350
 198 Q    -1.3290    0     0.000   29.876570   12.302117   12.188734
 199 Q     0.6645    0     0.000   26.966392   39.854324   11.508432
 200 Q     0.6645    0     0.000   27.268748   38.512619   14.324124
 201 Q    -1.3290    0     0.000   27.457721   39.665352   13.133597
 202 Q     0.6645    0     0.000   20.295659   37.397680   12.302117
 203 Q     0.6645    0     0.000   22.733405   35.885899   11.867480
 204 Q    -1.3290    0     0.000   21.164933   36.074872   12.018658
 205 Q     0.6645    0     0.000   29.971056   17.139816   37.681139
 206 Q     0.6645    0     0.000   27.533310   18.651597   37.454372
 207 Q    -1.3290    0     0.000   28.572659   17.498864   37.076427
 208 Q     0.6645    0     0.000   34.260735   31.747399   27.457721
 209 Q     0.6645    0     0.000   33.618228   28.931707   27.854563
 210 Q    -1.3290    0     0.000   34.355221   30.178926   27.174262
 211 Q     0.6645    0     0.000   16.497309    6.368377   12.585576
 212 Q     0.6645    0     0.000   15.004426    4.705418   10.695850
 213 Q    -1.3290    0     0.000   15.760316    6.009329   11.206076
 214 Q     0.6645    0     0.000   20.012200   -0.944863   21.694056
 215 Q     0.6645    0     0.000   20.238967    1.851932   23.243631
 216 Q    -1.3290    0     0.000   19.558665    0.548021   22.355460
 217 Q     0.6645    0     0.000   21.561775   18.443727    5.801459
 218 Q     0.6645    0     0.000   21.221624   20.503529    7.823466
 219 Q    -1.3290    0     0.000   20.673604   19.539768    6.670733
 220 Q     0.6645    0     0.000   21.675159   32.371009   13.303672
 221 Q     0.6645    0     0.000   21.448392   29.498625   12.850138
 222 Q    -1.3290    0     0.000   21.353905   30.821433   13.719412
 223 Q     0.6645    0     0.000    3.609377   15.250090   26.815214
 224 Q     0.6645    0     0.000    6.273891   13.927282   26.720728
 225 Q    -1.3290    0     0.000    4.913288   14.588686   26.116015
 226 Q     0.6645    0     0.000   18.046885    4.724315    9.051788
 227 Q     0.6645    0     0.000   18.935056    2.192082    8.220309
 228 Q    -1.3290    0     0.000   19.010645    3.741658    8.163617
 229 Q     0.6645    0     0.000   19.766535   25.719173    4.100706
 230 Q     0.6645    0     0.000   21.070446   23.073556    3.760555
 231 Q    -1.3290    0     0.000   20.201172   24.415262    3.344815
 232 Q     0.6645    0     0.000   25.586892   15.817008    6.425069
 233 Q     0.6645    0     0.000   23.942830   14.815453    4.157397
 234 Q    -1.3290    0     0.000   24.264084   15.741419    5.423514
 235 Q     0.6645    0     0.000   21.807440   34.430810    5.045569
 236 Q     0.6645    0     0.000   19.105131   34.884344    4.195192
 237 Q    -1.3290    0     0.000   20.484631   35.300084    4.818802
 238 Q     0.6645    0     0.000   33.013516   15.571343    4.119603
 239 Q     0.6645    0     0.000   30.367899   15.911494    5.177850
 240 Q    -1.3290    0     0.000   31.577324   16.157158    4.176295
 241 Q     0.6645    0     0.000    9.543117   22.053104   37.907906
 242 Q     0.6645    0     0.000   10.676953   19.823227   39.230715
 243 Q    -1.3290    0     0.000   10.601364   20.919268   38.096879
 244 Q     0.6645    0     0.000   32.522187   15.817008   31.104892
 245 Q     0.6645    0     0.000   32.295420   17.064227   28.421481
 246 Q    -1.3290    0     0.000   31.879680   16.780768   30.008851
 247 Q     0.6645    0     0.000   26.569549    7.766774   24.925488
 248 Q     0.6645    0     0.000   27.986844    6.425069   26.928597
 249 Q    -1.3290    0     0.000   27.627796    7.672288   26.078221
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 313 Q     0.6645    0     0.000   34.657577   22.657816   17.479967
 314 Q     0.6645    0     0.000   35.602440   19.936611   17.385480
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 491 Q     0.6645    0     0.000   36.641790   14.796556   20.579118
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 493 Q     0.6645    0     0.000   24.094008    5.102261   15.741419
 494 Q     0.6645    0     0.000   23.243631    4.440856   18.273652
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 496 Q     0.6645    0     0.000   31.520632   35.961488   18.443727
 497 Q     0.6645    0     0.000   33.240283   36.566201   16.194953
 498 Q    -1.3290    0     0.000   32.559981   36.755173   17.668939
 499 Q     0.6645    0     0.000   25.208947   24.112905    4.384165
 500 Q     0.6645    0     0.000   25.019974   27.079775    5.102261
 501 Q    -1.3290    0     0.000   25.322330   25.511303    5.272336
 502 Q     0.6645    0     0.000   31.879680   30.802536    9.013994
 503 Q     0.6645    0     0.000   32.937927   30.764741    6.292788
 504 Q    -1.3290    0     0.000   32.295420   31.445043    7.615596
 505 Q     0.6645    0     0.000   23.961727   12.698960    0.094486
 506 Q     0.6645    0     0.000   21.977515   11.621816    1.681856
 507 Q    -1.3290    0     0.000   22.601125   12.736754    0.812582
 508 Q     0.6645    0     0.000   31.293865   18.405933   23.432604
 509 Q     0.6645    0     0.000   32.654468   16.062672   22.487741
 510 Q    -1.3290    0     0.000   31.501735   16.780768   23.319220
 511 Q     0.6645    0     0.000   30.254515   10.336802   25.624686
 512 Q     0.6645    0     0.000   30.821433   13.114699   24.642029
 513 Q    -1.3290    0     0.000   31.123789   11.546227   25.019974
 514 Q     0.6645    0     0.000   21.996412   36.868557   29.989954
 515 Q     0.6645    0     0.000   22.242077   39.268509   31.690707
 516 Q    -1.3290    0     0.000   22.298768   38.418132   30.311207
 517 Q     0.6645    0     0.000   14.135151   26.456166   32.200933
 518 Q     0.6645    0     0.000   12.132042   24.453056   31.860783
 519 Q    -1.3290    0     0.000   13.076905   25.360125   32.692262
 520 Q     0.6645    0     0.000   21.070446    2.872384   29.971056
 521 Q     0.6645    0     0.000   21.618467    2.683411   32.956824
 522 Q    -1.3290    0     0.000   21.561775    3.401507   31.501735
 523 Q     0.6645    0     0.000   34.411913   19.558665   34.752064
 524 Q     0.6645    0     0.000   33.731611   19.690946   31.917474
 525 Q    -1.3290    0     0.000   34.600886   20.049994   33.221385
 526 Q     0.6645    0     0.000    8.560459   29.366344   25.019974
 527 Q     0.6645    0     0.000    5.990432   30.651358   24.679823
 528 Q    -1.3290    0     0.000    7.218754   29.706495   24.264084
 529 Q     0.6645    0     0.000   30.802536    6.954192   19.501974
 530 Q     0.6645    0     0.000   29.630906    5.121158   17.498864
 531 Q    -1.3290    0     0.000   29.668700    6.425069   18.500419
 532 Q     0.6645    0     0.000   22.185385   25.605789   42.065304
 533 Q     0.6645    0     0.000   22.903481   25.662481   39.192920
 534 Q    -1.3290    0     0.000   22.752303   26.286091   40.666906
 535 Q     0.6645    0     0.000   15.741419   10.431288   37.926804
 536 Q     0.6645    0     0.000   16.402823   12.264323   40.232269
 537 Q    -1.3290    0     0.000   16.629590   11.036001   39.192920
 538 Q     0.6645    0     0.000   22.412152   39.155125   15.911494
 539 Q     0.6645    0     0.000   21.731851   41.895228   15.533549
 540 Q    -1.3290    0     0.000   21.486186   40.364550   15.476857
 541 Q     0.6645    0     0.000   32.975721   29.895467   13.738309
 542 Q     0.6645    0     0.000   31.728502   32.730057   13.209186
 543 Q    -1.3290    0     0.000   31.822988   31.104892   13.681617
 544 Q     0.6645    0     0.000    7.313240   26.550652   15.571343
 545 Q     0.6645    0     0.000    5.366822   27.892358   17.442172
 546 Q    -1.3290    0     0.000    5.971535   27.438823   15.930391
 547 Q     0.6645    0     0.000   14.418610   28.931707    6.028226
 548 Q     0.6645    0     0.000   15.193398   31.652913    6.765220
 549 Q    -1.3290    0     0.000   14.645378   30.481283    5.725870
 550 Q     0.6645    0     0.000    7.029781   18.179165   25.681378
 551 Q     0.6645    0     0.000    9.429733   19.029542   24.415262
 552 Q    -1.3290    0     0.000    8.428179   18.972850   25.662481
 553 Q     0.6645    0     0.000   17.158713   17.215405    7.842363
 554 Q     0.6645    0     0.000   14.645378   16.478412    7.785672
 555 Q    -1.3290    0     0.000   16.119364   16.157158    8.012439
 556 Q     0.6645    0     0.000   26.550652    5.536898   20.446837
 557 Q     0.6645    0     0.000   24.018419    6.935295   20.938166
 558 Q    -1.3290    0     0.000   25.057769    5.744767   21.051549
 559 Q     0.6645    0     0.000    4.270781   19.615357   17.026432
 560 Q     0.6645    0     0.000    5.026672   18.594905   14.569788
 561 Q    -1.3290    0     0.000    4.592035   18.462624   16.062672
 562 Q     0.6645    0     0.000   34.808755   19.917713   24.339673
 563 Q     0.6645    0     0.000   34.411913   20.862577   21.523981
 564 Q    -1.3290    0     0.000   34.241838   20.900371   23.149145
 565 Q     0.6645    0     0.000   15.174501   38.909461   17.593350
 566 Q     0.6645    0     0.000   18.122474   39.060639   17.007535
 567 Q    -1.3290    0     0.000   16.705179   38.361441   17.423275
 568 Q     0.6645    0     0.000   18.594905   34.770961   21.977515
 569 Q     0.6645    0     0.000   16.119364   35.867002   20.900371
 570 Q    -1.3290    0     0.000   16.969741   34.978831   21.920823
 571 Q     0.6645    0     0.000   25.945940   31.237173   36.320536
 572 Q     0.6645    0     0.000   24.320775   29.082885   35.413468
 573 Q    -1.3290    0     0.000   24.698721   30.632461   35.507954
 574 Q     0.6645    0     0.000   21.580672   24.528645   29.989954
 575 Q     0.6645    0     0.000   18.916159   25.605789   29.479728
 576 Q    -1.3290    0     0.000   20.503529   25.643584   29.649803
 577 Q     0.6645    0     0.000   18.462624    8.541562   25.700275
 578 Q     0.6645    0     0.000   17.574453    7.974644   22.979070
 579 Q    -1.3290    0     0.000   18.179165    7.540007   24.396364
 580 Q     0.6645    0     0.000   24.868796   31.029303    3.231432
 581 Q     0.6645    0     0.000   26.248296   32.295420    5.555795
 582 Q    -1.3290    0     0.000   25.152255   31.350557    4.799904
 583 Q     0.6645    0     0.000   13.624925   23.035762   38.966153
 584 Q     0.6645    0     0.000   14.626480   25.719173   40.043297
 585 Q    -1.3290    0     0.000   14.607583   24.094008   39.722043
 586 Q     0.6645    0     0.000   33.599331   23.848344   35.281187
 587 Q     0.6645    0     0.000   31.142687   23.829447   36.849660
 588 Q    -1.3290    0     0.000   32.314317   24.471953   35.980386
 589 Q     0.6645    0     0.000   33.032413   26.361680    9.429733
 590 Q     0.6645    0     0.000   34.166249   25.775864   11.867480
 591 Q    -1.3290    0     0.000   34.166249   26.380577   10.469083
 592 Q     0.6645    0     0.000   14.324124   24.698721    7.804569
 593 Q     0.6645    0     0.000   12.434398   24.774310    5.329028
 594 Q    -1.3290    0     0.000   13.341467   25.284536    6.614041
 595 Q     0.6645    0     0.000   10.658055   27.249851    8.919507
 596 Q     0.6645    0     0.000    9.335247   29.404139   10.336802
 597 Q    -1.3290    0     0.000    9.656501   27.854563    9.977754
 598 Q     0.6645    0     0.000   28.308097    9.807679   30.311207
 599 Q     0.6645    0     0.000   28.175817    8.371487   32.919029
 600 Q    -1.3290    0     0.000   28.931707    9.013994   31.615118
 601 Q     0.6645    0     0.000   20.182275   10.204521   38.115776
 602 Q     0.6645    0     0.000   22.752303   11.489535   37.170913
 603 Q    -1.3290    0     0.000   21.486186   10.450186   37.133119
 604 Q     0.6645    0     0.000   15.250090   29.971056   -0.548021
 605 Q     0.6645    0     0.000   13.851693   29.517522    2.022007
 606 Q    -1.3290    0     0.000   14.267432   29.215166    0.453534
 607 Q     0.6645    0     0.000   30.594666   20.881474   10.695850
 608 Q     0.6645    0     0.000   32.408803   19.142926    9.750987
 609 Q    -1.3290    0     0.000   31.463940   20.314556    9.562014
 610 Q     0.6645    0     0.000   32.824543   27.060878   31.671810
 611 Q     0.6645    0     0.000   30.481283   27.363234   29.989954
 612 Q    -1.3290    0     0.000   31.974166   26.928597   30.330104
 613 Q     0.6645    0     0.000   10.469083   11.754097   26.890803
 614 Q     0.6645    0     0.000    9.788781   14.097357   28.194714
 615 Q    -1.3290    0     0.000    9.429733   12.717857   27.627796
 616 Q     0.6645    0     0.000   10.034446   35.829207   11.829686
 617 Q     0.6645    0     0.000   10.676953   36.736276   14.475302
 618 Q    -1.3290    0     0.000   10.941514   36.585098   12.963521
 619 Q     0.6645    0     0.000   11.168281   18.764981   35.186701
 620 Q     0.6645    0     0.000   12.491090   16.554001   33.844995
 621 Q    -1.3290    0     0.000   11.338357   17.574453   34.071762
 622 Q     0.6645    0     0.000    5.423514   11.602918   15.817008
 623 Q     0.6645    0     0.000    6.538452   12.887932   18.632700
 624 Q    -1.3290    0     0.000    6.406172   11.867480   17.196508
 625 Q     0.6645    0     0.000    5.234541   25.397919   29.593111
 626 Q     0.6645    0     0.000    5.404617   27.495515   31.331659
 627 Q    -1.3290    0     0.000    5.177850   26.002632   31.029303

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.040913060731     0.00000000     0.00000000
 H      1   2   0     1.102950588195   102.63349987     0.00000000
 C      1   2   3     1.507779824775   112.50753594   239.58580414
 H      4   1   2     1.054940756630   107.08847004   157.45652119
 H      4   1   2     1.103494449465   108.74201585   269.09798986
 C      4   1   2     1.608291018442   109.92002922    33.18177958
 H      7   4   1     1.121650569473   113.57207197    54.53168190
 H      7   4   1     1.050856793288   105.00611369   300.00670374
 C      7   4   1     1.484688519522   114.06278255   172.03607681
 H     10   7   4     1.095718942065   110.73639929   292.08131262
 H     10   7   4     1.089495295997   114.96049809   177.13706303
 O     10   7   4     1.446824108176   115.50964519    48.79143766
 H     13  10   7     0.958384056629   114.76278162    74.66580356
 O      1   2   3     1.480337799288   112.13511660   111.86666163
 H     15   1   2     0.957131129992   111.85738392   296.73052188
 O     14  13  10     2.101570841062   159.59258361   311.86836398
 H     17  14  13     0.979285453788    95.49289102   218.73668695
 H     17  14  13     0.943716058992    87.02595410   105.33284658
 O     15   1   2     2.723857558684   146.24293810    86.58228894
 H     20  15   1     0.973704267219    12.26458625    41.38304100
 H     20  15   1     0.938562730988   122.39078453    33.77512350
 O     13  10   7     2.628364510489   113.50894716   290.94111233
 H     23  13  10     0.984987309563    18.15658854   287.11497502
 H     23  13  10     0.959062041789   122.59151943   347.64842054
 O     15   1   2     3.101306176436    95.27152932   211.70894715
 H     26  15   1     0.958436226360   135.02161714   318.61094252
 H     26  15   1     0.934986630920    45.76844915   257.12766685
 O      8   7   4     2.386021793698   144.69574276   267.68721544
 H     29   8   7     0.922930116531   125.51968288    43.27431930
 H     29   8   7     0.974166310237   128.26849452   232.67480263
 O      5   4   1     2.602172169554   141.14707344   269.91089978
 H     32   5   4     0.922713389954    75.66944302   355.69382699
 H     32   5   4     0.966126285741   111.15028993   104.31279793
 O     23  13  10     2.804300269229    94.82288610   147.97039569
 H     35  23  13     1.024792661957    21.53036178   212.29258017
 H     35  23  13     0.972111104761   114.49788210   115.72787209
 O     12  10   7     2.965080100098   168.72558816   162.32347465
 H     38  12  10     0.957392291592    55.91001847   123.72015097
 H     38  12  10     0.944933860119    74.62622273   349.67526727
 O     16  15   1     2.451734080197   141.03979197   289.57649309
 H     41  16  15     0.981019877474    77.16258264   337.53920182
 H     41  16  15     0.994836670012    88.87471918   236.31043861
 O     31  29   8     3.066431150377    82.03369698    72.45688817
 H     44  31  29     0.915314153720    98.08403630   128.26764881
 H     44  31  29     0.977803661274     6.84433684   345.98086351
 O     20  15   1     2.725435744977   100.68795909   266.79665970
 H     47  20  15     0.935628131257   117.24049998   250.41767111
 H     47  20  15     0.984327181378     5.12391436   248.02175080
 O     25  23  13     2.682331075762    85.57009726   193.62282055
 H     50  25  23     0.966488489326    20.05799397     3.23633702
 H     50  25  23     0.968710483065    85.06785408   167.69000450
 O     11  10   7     3.335670847071   106.24080370   174.33793497
 H     53  11  10     0.944722181385   141.44398094   175.13197546
 H     53  11  10     0.965142476529    51.19969903   235.66298584
 O     33  32   5     2.014149944766   151.70310189   182.06603305
 H     56  33  32     0.973139250056   122.58553894    83.14628788
 H     56  33  32     0.946625585963   117.62911595   212.01796243
 O     17  14  13     2.827207102425   101.21515731   311.90787147
 H     59  17  14     0.934986630920    97.10593579   216.82327057
 H     59  17  14     0.994082491547    21.78287361   337.01701259
 O     20  15   1     2.858601056461   107.90148191   176.91826926
 H     62  20  15     0.974782026917   112.84423297     1.49393721
 H     62  20  15     1.002596628760    10.97554594   345.54990162
 O     25  23  13     1.739453937303   170.91142946   269.66369605
 H     65  25  23     0.944510455209   103.94029677    90.74770179
 H     65  25  23     0.941328847959   143.88805507   310.13856334
 O     34  32   5     1.853941746658   153.87857467    82.63349432
 H     68  34  32     0.941328847959   106.19362095    84.32486719
 H     68  34  32     0.963794583923   126.83017009   200.80719175
 O     22  20  15     2.241829609939   139.88861335   286.06748912
 H     71  22  20     0.954463199919    81.85652123    30.97677614
 H     71  22  20     0.996192752433   105.96852619   134.10567662
 O     31  29   8     1.711665855242   163.15491527   340.95460839
 H     74  31  29     0.938349615016   103.62307247   270.94923135
 H     74  31  29     1.008414597276   105.67672692    22.20714706
 O     30  29   8     1.794073577087   156.21763859   172.39874403
 H     77  30  29     0.981580358402    96.03999557   193.01331749
 H     77  30  29     0.952312973764   130.24932130    78.88296531
 O     18  17  14     1.819038207405   148.93626423    53.30287215
 H     80  18  17     0.967780966955   104.87088908   339.27130367
 H     80  18  17     0.973858305915   122.43795528   222.57877491
 O     56  33  32     2.652112365644    75.03050323   310.17179275
 H     83  56  33     1.013755394560   113.73086280    58.49144132
 H     83  56  33     0.996493853468     8.64322440    78.92937896
 O     55  53  11     2.164162655625   148.52462637   197.28187268
 H     86  55  53     0.981274681218   107.29105393   197.36690039
 H     86  55  53     1.008265837961    86.91059057    89.08850496
 O     19  17  14     2.034969287238   175.16519656   293.11312662
 H     89  19  17     0.974525525576   106.52593938   165.76583856
 H     89  19  17     0.946044396421   127.99796822   295.66277610
 O     19  17  14     3.253382854814   101.41977386   177.38036402
 H     92  19  17     0.953467356547    25.17692913    11.43129294
 H     92  19  17     0.951892851113   129.35023939    37.88815657
 Q     75  74  31     2.481289987083   112.39859392   310.56968455
 Q     95  75  74     1.486505970388   137.43996867    28.34264477
 Q     96  95  75     0.823528991597    25.69796608   177.30554766
 Q     91  89  19     6.253582972984   156.43740072   246.04537043
 Q     98  91  89     1.635175831524    72.77491831   211.94660276
 Q     99  98  91     0.876983466207    24.08281655   169.93324655
 Q     94  92  19     5.355025676876   102.64992558   217.76082065
 Q    101  94  92     1.677050983125    47.33831872    48.23845277
 Q    102 101  94     0.885945822271    20.18779012   227.93839759
 Q     37  35  23     3.783873676538   132.99519360   338.53180376
 Q    104  37  35     1.562369994592   112.91234027     5.99118688
 Q    105 104  37     0.834805366538    23.24513338   237.37710246
 Q     90  89  19     4.890194270170   161.40364621   111.10951781
 Q    107  90  89     1.542011673108    79.65289173    96.95866240
 Q    108 107  90     0.835822947759    23.96958796   142.51438027
 Q     76  74  31     5.438253396082   118.74464717   189.95499688
 Q    110  76  74     1.560096150883    73.63266741    63.00662301
 Q    110  76  74     0.850235261560    95.17553246    73.27151856
 Q     99  98  91     3.374299927392    91.89442954   276.74156368
 Q    113  99  98     1.497397742752   152.08121771    68.57628374
 Q    113  99  98     0.819084855189   127.55180941    86.54342586
 Q     27  26  15     5.680220066159    89.46851397   235.31253158
 Q    116  27  26     1.478783283649    88.50328554   228.88369329
 Q    116  27  26     0.817190308313    71.08782174   207.12102042
 Q     86  55  53     3.003814241926    87.87893252     3.54366608
 Q    119  86  55     1.625146147274    98.25262204    40.62630594
 Q    120 119  86     0.870000000000    23.16339836    88.80994234
 Q     62  20  15     5.823443998185    95.96167242   175.58440066
 Q    122  62  20     1.652785527526    48.35800277   265.12765359
 Q    123 122  62     0.878692210049    21.26583146    27.37778277
 Q    119  86  55     3.960441894537   127.41027539   280.34301005
 Q    125 119  86     1.626560788904    75.03670244   178.82740547
 Q    126 125 119     0.880113629028    23.08756315   233.20655519
 Q     47  20  15     4.623916089204   140.81874471   132.22978987
 Q    128  47  20     1.450861812855    25.98843697   339.09359791
 Q    128  47  20     0.796492310070    11.27767370   255.53426006
 Q     88  86  55     3.412228011139   123.11337667   173.83835114
 Q    131  88  86     1.551966494484   125.47731135    62.25783434
 Q    132 131  88     0.841308504652    25.00522412   320.74169770
 Q    114 113  99     3.025177680732   141.68257599   233.71627055
 Q    134 114 113     1.488925787271    56.13113274   148.42423875
 Q    134 114 113     0.816088230524    35.66345342   126.43631915
 Q    116  27  26     5.429300139060   100.00991620    70.00323379
 Q    137 116  27     1.516377261766    41.21512842    16.71606875
 Q    137 116  27     0.829517932296    57.53374057    40.21435752
 Q     70  68  34     2.297672735617   137.58856943    84.38015589
 Q    140  70  68     1.558364527317    75.05185402   230.29440582
 Q    141 140  70     0.843326745692    24.44534232   332.43896945
 Q     99  98  91     4.831128232618    86.09420889    67.36007803
 Q    143  99  98     1.495359488551    29.50946158   227.70335576
 Q    143  99  98     0.835703296631     9.09770467   291.93037888
 Q    101  94  92     2.046729097853    41.17764033   241.60286490
 Q    146 101  94     1.499099729838    96.51812059   359.75053499
 Q    147 146 101     0.830301150186    25.53758134   159.16067550
 Q    135 134 114     6.282555212650    86.54027831   113.28554717
 Q    149 135 134     1.570159227594    74.35711787    29.60770737
 Q    149 135 134     0.847702778101    83.49123831     5.80167644
 Q     96  95  75     5.187272886595   135.37703801   215.59802176
 Q    152  96  95     1.508641773252    79.02253073   142.09114565
 Q    153 152  96     0.833126641034    25.46292564   225.23349168
 Q    110  76  74     2.851262878095    49.72979572   188.81184236
 Q    155 110  76     1.478817094843    77.54198602   245.77247797
 Q    155 110  76     0.818779579618    91.91466944   223.45306034
 Q     91  89  19     2.119905658278   133.54285757    90.33068394
 Q    158  91  89     1.554477404146    89.64530536   121.26757837
 Q    159 158  91     0.841011296000    23.24623828    31.75196288
 Q     44  31  29     2.158101017098   115.69219885    37.13850702
 Q    161  44  31     1.572068700789   150.08625100   270.67172607
 Q    162 161  44     0.853697838817    24.48282526   202.59537390
 Q     90  89  19     3.815717494784   138.26793944   268.61447607
 Q    164  90  89     1.528855781295   116.77825832   238.64090305
 Q    164  90  89     0.831624915452    96.06727880   223.29003727
 Q     69  68  34     2.533495608838   143.17088382   209.47175722
 Q    167  69  68     1.561601741802    67.58641832    54.82436632
 Q    168 167  69     0.852408352845    23.78114356    94.03816792
 Q    109 108 107     2.280920866668   112.61503136   259.35458929
 Q    170 109 108     1.529215485143   135.56726654   133.08599707
 Q    170 109 108     0.840119039184   140.29260072   169.34278125
 Q    123 122  62     4.270667395150   145.60917672   276.03456877
 Q    173 123 122     1.481013166721    10.24355395   225.82523437
 Q    174 173 123     0.801623352953    25.77467517   117.60524217
 Q    160 159 158     2.152695984109    88.40476470   153.12238923
 Q    176 160 159     1.541525218736   144.08320042    47.63471732
 Q    176 160 159     0.847230783199   166.93235022    73.18821617
 Q    140  70  68     6.472433854432   151.31998544   168.34849793
 Q    179 140  70     1.464274564417    92.54115368   254.61933561
 Q    179 140  70     0.807650914690    66.19185109   263.18397970
 Q     37  35  23     2.493270943961   117.76263938   129.84321907
 Q    182  37  35     1.474109900923    54.67386789   177.90920602
 Q    183 182  37     0.827345151675    28.02409048   290.48421968
 Q    173 123 122     2.459634119132   103.58597963     4.41367376
 Q    185 173 123     1.557851084026   111.12379485    44.27673137
 Q    185 173 123     0.840357066966    91.66341467    61.92688099
 Q    125 119  86     3.449434736301    71.07840283    57.34143382
 Q    188 125 119     1.544020725250    79.88691956   117.57143437
 Q    189 188 125     0.841724420461    25.72801300   283.64827309
 Q     97  96  95     4.448044514166   102.63399444   112.29648852
 Q    191  97  96     1.588552800507    24.11079887    69.10022181
 Q    191  97  96     0.835044908972    28.36084822    17.71473660
 Q     75  74  31     3.690894200597   104.90957592   232.69104869
 Q    194  75  74     1.506452787179    92.49452631   140.33781083
 Q    194  75  74     0.821340367935   113.45878745   154.87523469
 Q     50  25  23     1.962243613826   115.74210178    25.05359677
 Q    197  50  25     1.526040628555   133.28795962   185.21442358
 Q    198 197  50     0.822556988907    25.02674255   178.23572674
 Q    156 155 110     5.677701999929   157.78607517    62.97566271
 Q    200 156 155     1.658252091812    87.67224727    36.95080296
 Q    201 200 156     0.882609766545    22.12678541   204.21135555
 Q    111 110  76     2.293316375906   104.15442359    89.57042107
 Q    203 111 110     1.535252422242   162.43704893   255.48844595
 Q    204 203 111     0.839821409587    24.94072835    52.83843988
 Q    180 179 140     4.240117922888   128.89131770   324.05591836
 Q    206 180 179     1.522662142433    55.02017680   344.33673080
 Q    206 180 179     0.828311535595    79.72285022   346.63932562
 Q    167  69  68     3.141607868592    92.66517797   263.13268618
 Q    209 167  69     1.542660040320    56.84277689    62.98074071
 Q    209 167  69     0.844926032266    35.42967317    79.22728452
 Q     82  80  18     3.496240838386    83.86636336   258.17211227
 Q    212  82  80     1.548709139897   131.88740077   149.73215851
 Q    213 212  82     0.842021377401    23.79452080   341.27406889
 Q    129 128  47     4.840351226926    88.27336275   134.68400720
 Q    215 129 128     1.696231116328    31.16015185   216.50145366
 Q    215 129 128     0.896771988858    13.33834052   188.85064830
 Q    188 125 119     2.059271715923   158.69546866   289.16647208
 Q    218 188 125     1.537985695642   110.23268775    88.98522329
 Q    219 218 188     0.846345083285    27.32718581   134.18855069
 Q    204 203 111     2.085857137965   100.63148158    23.46169968
 Q    221 204 203     1.543502510526   147.39018546   126.58842942
 Q    222 221 204     0.839106667832    25.56110213   175.35418088
 Q    135 134 114     2.328432949432    79.42915828   140.79016598
 Q    224 135 134     1.574992063472   109.14308885   170.47902810
 Q    224 135 134     0.857612966320    86.46284440   163.33666496
 Q    214 213 212     1.796134738821    78.82922977   105.23892686
 Q    227 214 213     1.486640507991   137.90867962   325.13594088
 Q    228 227 214     0.821522975942    29.13337535   181.03012871
 Q    164  90  89     3.270611563607   108.89610890   322.92534129
 Q    230 164  90     1.571146078504    50.71579533   127.25417066
 Q    230 164  90     0.830060238778    50.91799003   157.61203228
 Q    106 105 104     2.129647858215   107.68570501   140.30453990
 Q    233 106 105     1.574102919126   148.15518915   145.46857124
 Q    234 233 106     0.847289796941    24.70994425   183.86973435
 Q    156 155 110     3.363465474774   137.15871915   236.90360992
 Q    236 156 155     1.518222645069    72.22274050    48.17372779
 Q    237 236 156     0.830782763423    25.37761700    81.35968789
 Q    125 119  86     2.480262082926    94.47075484   311.14969513
 Q    239 125 119     1.518551941818    71.97574500    63.06457249
 Q    239 125 119     0.821340367935    47.97018125    67.60804707
 Q    153 152  96     3.070455992194   139.99836458   160.74783273
 Q    242 153 152     1.497464523787   138.88467995   284.39379401
 Q    242 153 152     0.826801064344   119.17652671   262.43282108
 Q    116  27  26     3.127123278670    67.18859924   332.39298958
 Q    245 116  27     1.570477634352    52.92048999     6.77652104
 Q    245 116  27     0.843860177992    77.31429326     0.61684277
 Q     22  20  15     2.758151554937   111.65563305   164.67230041
 Q    248  22  20     1.479932430890   145.34214559   338.68641933
 Q    249 248  22     0.821096827420    26.43604354   317.78225571
 Q    108 107  90     2.175545908502   170.49904202   266.82626966
 Q    251 108 109     1.623730273167    77.05891317   150.21173688
 Q    251 108 109     0.867294644282    63.12967427   169.41759660
 Q    198 197  50     2.438565151887   109.84971829   330.67156897
 Q    254 198 197     1.553447778331    69.52663879   278.40253720
 Q    254 198 197     0.853580693315    66.00986022   252.10074482
 Q    212  82  80     2.253020195205    76.43021831   303.77042234
 Q    257 212  82     1.628281302478    67.42718081    25.48153728
 Q    258 257 212     0.867006343691    22.61306690    44.80533191
 Q    141 140  70     3.874712892590   146.45220246   199.73812639
 Q    260 141 140     1.537205256301    58.78861279   190.16093514
 Q    261 260 141     0.837496268648    24.01113335   178.28782700
 Q     40  38  12     2.296497332896   146.59272641   212.01122732
 Q    263  40  38     1.483880049061    65.04576730   164.26876228
 Q    264 263  40     0.810308583195    27.63822025   288.29708912
 Q    243 242 153     4.357809082555   138.23523252   356.49845518
 Q    266 243 242     1.540941270782   152.75626603   298.61878951
 Q    267 266 243     0.845281018360    24.45226599    64.54540792
 Q    168 167  69     3.132235623321   112.46043174   155.73638569
 Q    269 168 167     1.586600138661    44.47159098   349.00820935
 Q    270 269 168     0.851410594249    23.80752336   150.10450668
 Q    225 224 135     3.685878457030   139.85184743   306.70159873
 Q    272 225 224     1.598436736315   137.33364097   349.25090841
 Q    273 272 225     0.840832920383    20.52487866   324.57136328
 Q    171 170 109     3.430072885523   156.59402632   127.57235201
 Q    275 171 170     1.529084693534   164.90921505   339.21082180
 Q    275 171 170     0.838868285251   151.57143345    42.20963856
 Q    122  62  20     3.396483475596   106.10280195    31.54879045
 Q    278 122  62     1.583445610054    88.13318655   313.45153874
 Q    278 122  62     0.845340168216    92.17367036   291.78840679
 Q    245 116  27     2.514020684084   111.26984811   140.16679123
 Q    281 245 116     1.551193089206    80.08922169    70.07314500
 Q    281 245 116     0.847466813510    54.93539061    75.59715655
 Q    114 113  99     2.911391419923   117.06969441   111.09733988
 Q    284 114 113     1.534568343216    91.75593014    38.87778704
 Q    284 114 113     0.840178552452   117.16044965    33.66791981
 Q    208 206 180     2.027362819034   126.03540306   142.14496640
 Q    287 208 206     1.520887898565   146.94716241   335.92009181
 Q    287 208 206     0.838868285251   169.46085142   295.14569328
 Q    286 284 114     2.147370485035   123.66045387   215.82758613
 Q    290 286 284     1.557176932786   150.03268401   237.65812701
 Q    291 290 286     0.837496268648    24.61708862   161.65694037
 Q    260 141 140     2.425798837497    43.09103613    68.17768831
 Q    293 260 141     1.519341962825    87.70171850    75.55534818
 Q    293 260 141     0.818474190186   105.03665352    92.88305727
 Q     48  47  20     3.348910270521    88.01009631   110.06661574
 Q    296  48  47     1.520855022676    24.97904758   348.17497308
 Q    297 296  48     0.832406150866    24.10219886   172.13063236
 Q    223 222 221     2.019752460080    83.22279689   126.67098907
 Q    299 223 222     1.515948547940   151.93052566   333.29010416
 Q    300 299 223     0.838152730712    25.89740753   181.79007306
 Q    273 272 225     2.508405868276    79.01679911   148.15976520
 Q    302 273 272     1.534991856656   151.92130346   172.78806682
 Q    303 302 273     0.831685036537    24.73526662   227.91431722
 Q    175 174 173     3.533072317403    91.26246538    91.76131031
 Q    305 175 174     1.489731519436    31.47135935   201.59936589
 Q    306 305 175     0.834086326467    27.31652320   267.58266111
 Q    269 168 167     3.097628124872   138.20281965   231.34730559
 Q    308 269 168     1.472854371620    71.62650769   266.63664163
 Q    308 269 168     0.819634064690    50.39617754   287.48088546
 Q    305 175 174     2.320560277174   109.72341821   288.88836021
 Q    311 305 175     1.566301375853    72.72422738   201.06730217
 Q    312 311 305     0.840832920383    24.79387015   116.46168607
 Q    133 132 131     2.116246677493   111.00881962   225.24995027
 Q    314 133 132     1.525155729754   153.92103200   295.42570501
 Q    314 133 132     0.847761758987   172.11248970   211.72365446
 Q    261 260 141     1.969644637999   106.58830233    37.39016880
 Q    317 261 260     1.596527481755    93.93323286   214.82544274
 Q    318 317 261     0.864580823290    24.25301223    21.11499078
 Q    195 194  75     2.162082329607   171.87740182   358.12324450
 Q    320 195 196     1.600531161833    83.62225906   182.53461043
 Q    321 320 195     0.854049178912    21.87631737   278.99002430
 Q    183 182  37     2.500319979523   111.44269366   275.32124717
 Q    323 183 182     1.431817027417   141.46561997   282.75273971
 Q    323 183 182     0.794355084329   141.27022618   240.75320669
 Q    298 297 296     2.175614855621    93.06082429   199.50053825
 Q    326 298 297     1.544441646680   132.77681913   342.81423960
 Q    326 298 297     0.844926032266   150.70209788    11.44085926
 Q    139 137 116     1.967993902430   127.26613486   126.41946146
 Q    329 139 137     1.563105882530   126.10747542   280.46868347
 Q    329 139 137     0.857263086806   149.99582143   266.37130325
 Q    207 206 180     2.287137949491   167.54658238   268.17109484
 Q    332 207 208     1.515321748013    66.30632724   170.94292274
 Q    333 332 207     0.833846508657    24.90986433   309.20845043
 Q    328 326 298     1.997523466696   109.64102845    55.37690148
 Q    335 328 326     1.459657494072   140.32343661   347.23352855
 Q    336 335 328     0.805294977012    25.88767223   117.94536716
 Q    287 208 206     2.271871475238    90.53242374   257.76741921
 Q    338 287 208     1.588112086724   140.77012760    50.46978781
 Q    338 287 208     0.873326971987   155.28901880     9.51621350
 Q    116  27  26     2.344802763560    94.79264035    37.10607144
 Q    341 116  27     1.507215976561    77.73112406   257.61934294
 Q    341 116  27     0.836002392341    56.66599724   239.71272198
 Q    332 207 208     3.027622829878   124.36024369   243.91417621
 Q    344 332 207     1.648544812858    57.54837030   350.57471426
 Q    345 344 332     0.855394645763    22.30967894   272.09576278
 Q    115 113  99     2.043648697795   100.32432174    71.92744396
 Q    347 115 113     1.447791421442   149.71939062    88.66222836
 Q    348 347 115     0.806101730553    27.68033178   173.92812996
 Q    126 125 119     4.214795368698   108.22243722    58.44091377
 Q    350 126 125     1.580063289872    91.85608458   297.13026484
 Q    351 350 126     0.851880273278    23.97432523    70.94964285
 Q    194  75  74     2.712655525495   114.32616694   297.26531551
 Q    353 194  75     1.518749485597    55.47983918    33.52869873
 Q    354 353 194     0.827345151675    24.76188690   227.35444289
 Q    344 332 207     2.618110005328    80.33780929   170.37034480
 Q    356 344 332     1.383762985486    82.28102444   221.03014865
 Q    357 356 344     0.791770168673    29.77296025    24.43308768
 Q    107  90  89     2.687117414629    82.06431423   284.07482909
 Q    359 107  90     1.509205088780    67.79389286    58.06706646
 Q    360 359 107     0.841486779456    26.95594501    27.52785748
 Q    221 204 203     2.282345285008    77.68475351   190.60769931
 Q    362 221 204     1.509105695437   113.75035381   341.87366241
 Q    362 221 204     0.832406150866    98.71613693     2.97241457
 Q    110  76  74     3.385749547737   120.58966956   215.19103133
 Q    365 110  76     1.452342934709   112.55856296   347.53410193
 Q    366 365 110     0.806349800025    26.34105422    72.48349205
 Q    135 134 114     2.900431002455   157.44119516   305.94552635
 Q    368 135 134     1.467855578727    85.41674163   176.83087642
 Q    368 135 134     0.811726554943    74.84757884   200.59279655
 Q     78  77  30     2.045116133622   146.10487720   248.14603493
 Q    371  78  77     1.470034013212   101.72417813   175.08855625
 Q    371  78  77     0.811233628494    75.02138406   183.15341057
 Q    358 357 356     2.015068237058   127.23516072   106.78268591
 Q    374 358 357     1.489530127255   134.01803543   231.85934334
 Q    375 374 358     0.814248119433    26.31076367   187.56724260
 Q     88  86  55     2.278837422898   150.53072344    65.92241968
 Q    377  88  86     1.477870089013    77.83837825   179.80425709
 Q    378 377  88     0.807093550959    26.79552432    48.06533438
 Q    122  62  20     2.681995525723    69.91926518   119.92177646
 Q    380 122  62     1.540681667315   105.44308283     9.16524971
 Q    381 380 122     0.837317144217    26.91508904   215.90109405
 Q    255 254 198     2.296018292610   147.49516250   146.74459005
 Q    383 255 254     1.526466507985    74.71391348   325.39915689
 Q    383 255 254     0.842080756222    62.96873634   299.63505423
 Q    226 224 135     2.069903379388   116.49352144   301.23270418
 Q    386 226 224     1.438089009763   145.90028881   199.05745875
 Q    386 226 224     0.788289287001   172.44014107   228.60246697
 Q    325 323 183     2.032559962215   120.28777909   319.61378367
 Q    389 325 323     1.489597261007   134.63440639   228.35926110
 Q    389 325 323     0.823468275042   159.95907908   225.99587767
 Q     83  56  33     1.959438695137    98.25466621   174.88824726
 Q    392  83  56     1.507779824775   153.32252475   183.45921974
 Q    393 392  83     0.830541991714    26.51060516   159.13842451
 Q    371  78  77     2.550784193145   109.81544299    12.71256841
 Q    395 371  78     1.596370884225    67.03754021   226.26362235
 Q    396 395 371     0.845340168216    23.40943139    17.25998413
 Q    359 107  90     2.341687425768   135.89829827   216.65785502
 Q    398 359 107     1.624068964053    56.64171809     1.20126421
 Q    398 359 107     0.866833317311    54.00409839    28.25636212
 Q    256 254 198     2.136024344431   100.60982077   300.87679405
 Q    401 256 254     1.549290160041   144.65622978   347.05235087
 Q    401 256 254     0.847938677028   132.75190000    19.25629922
 Q    148 147 146     3.171970996084   136.13737629   177.99066734
 Q    404 148 147     1.548579994705   103.17159402   324.74897463
 Q    405 404 148     0.852408352845    25.14817221   243.36756690
 Q    393 392  83     2.677685567799    96.23094447    19.00657733
 Q    407 393 392     1.577941697275   151.79106843   356.73727151
 Q    407 393 392     0.862148479092   130.60153700    17.11042428
 Q     48  47  20     2.354761134383   133.25064335   240.81826350
 Q    410  48  47     1.542627628431    87.96485337   297.16024595
 Q    411 410  48     0.823528991597    23.34476686   312.26834620
 Q    391 389 325     2.408485000991   103.00154477   152.00530600
 Q    413 391 389     1.415415133450    98.82840934    20.08817097
 Q    413 391 389     0.785175139698   126.39984568    11.02405462
 Q    295 293 260     2.184353451253   121.74304010   139.40776908
 Q    416 295 293     1.542076522096   160.13479493   249.37411938
 Q    417 416 295     0.838868285251    25.27100249   214.51615701
 Q    409 407 393     1.926084110313   114.32087653    35.31898866
 Q    419 409 407     1.544117871148   138.70188762     6.91066410
 Q    419 409 407     0.838212383588   161.15220836   342.03368359
 Q    171 170 109     2.291287847478   148.65234397   354.05723794
 Q    422 171 170     1.621449968392    78.01632261   217.10191346
 Q    422 171 170     0.873899307701    66.99945214   194.99862963
 Q     69  68  34     1.902629759044   145.78284168   335.13384266
 Q    425  69  68     1.621912451398   118.78213748    67.85350247
 Q    425  69  68     0.872066511225   109.77648967    44.05649035
 Q     92  19  17     1.938581955967   101.28497029   217.72212184
 Q    428  92  19     1.523975065413   121.56270916   246.83957620
 Q    429 428  92     0.820060973343    24.54709203   214.86765830
 Q    174 173 175     2.415243258970    76.27480214   154.45026058
 Q    431 174 173     1.592733499365    98.98826535   128.09560030
 Q    432 431 174     0.844393273303    22.82282508    30.41354980
 Q    296  48  47     2.061746832179    92.22447582   167.04787663
 Q    434 296  48     1.544635879423    83.88939113   107.89167010
 Q    434 296  48     0.844393273303    67.94894938   126.54316522
 Q    312 311 305     3.082012329631   120.46322116   207.66524175
 Q    437 312 311     1.596308240911   106.13461905    18.07754457
 Q    437 312 311     0.850000000000   116.31663363    38.80117754
 Q    117 116  27     2.397102417503   117.32149023    86.01900231
 Q    440 117 116     1.477768588108    83.98012111   154.86548459
 Q    441 440 117     0.814002456999    27.27133597   348.86023304
 Q    363 362 221     2.230358715543   137.27214200   228.69256644
 Q    443 363 362     1.573975857502    82.52825132   153.49170839
 Q    443 363 362     0.852994724485    62.82104559   140.40515301
 Q    206 180 179     2.083338666660    57.80166127   141.05470724
 Q    446 206 180     1.554799022382    92.50901663   167.76307267
 Q    447 446 206     0.846876614390    26.43953079    52.86043920
 Q    317 261 260     2.726334535599    87.48859583    40.79535983
 Q    449 317 261     1.589748407768    96.74429007    50.50583897
 Q    450 449 317     0.853580693315    23.04376230   147.58726610
 Q    124 123 122     2.073378884816    79.94133143   120.78339439
 Q    452 124 123     1.627882059610   156.19214439    60.09766196
 Q    452 124 123     0.867986175005   166.93802411   348.03812575
 Q    394 393 392     2.056064201332   110.14110492   233.99980552
 Q    455 394 393     1.506685103132   144.31883464   153.77178993
 Q    455 394 393     0.833906469576   162.15763890   107.85508771
 Q    235 234 233     2.222858520014    90.49587460   259.43749569
 Q    458 235 234     1.584329511181   121.62975881    46.38614413
 Q    458 235 234     0.862438403598   134.16998070    20.53778139
 Q    145 143 144     1.849567517016   111.56785745   243.32116916
 Q    461 145 143     1.603028384028   159.56366162   285.36534769
 Q    461 145 143     0.864927742647   168.53112766    10.53607427
 Q    430 429 428     2.247331751211    83.33500252   265.07115977
 Q    464 430 429     1.503628943589   155.98291673   129.29972380
 Q    464 430 429     0.817496177361   130.07251172   125.26527712
 Q    273 272 225     1.942832983043   131.37046443   116.86656042
 Q    467 273 272     1.589559687461    82.44568010   310.38210397
 Q    467 273 272     0.844037913840    89.17538315   330.48313519
 Q    208 206 180     1.857794391207    94.76016381   242.88977201
 Q    470 208 206     1.605147968257   141.46097823   292.65688491
 Q    471 470 208     0.852173691216    22.83070201   186.03072631
 Q    469 467 273     2.032682956095    96.02231557   194.20070509
 Q    473 469 467     1.355691705367   157.26606476   145.83702392
 Q    474 473 469     0.784028060722    31.22776855   257.75844679
 Q    263  40  38     1.998449398909   144.31704348   319.22051390
 Q    476 263  40     1.510165553838    91.08789163   352.03990159
 Q    476 263  40     0.826135582093    72.14167032   334.98504927
 Q    214 213 212     2.026450098078   118.40135932   209.64944545
 Q    479 214 213     1.560352524271   152.91862193   207.57196041
 Q    479 214 213     0.841546195999   172.61363545   157.72893271
 Q    322 321 320     2.128708528662    89.99054536   271.63050328
 Q    482 322 321     1.513208511739   161.44284726   170.12774356
 Q    482 322 321     0.836002392341   159.26166315   251.35938664
 Q    354 353 194     2.158749638101   171.37239632     4.92858360
 Q    485 354 355     1.601561737805    81.67643420   194.56245657
 Q    485 354 355     0.858603517347    59.61213659   189.60101628
 Q    144 143  99     3.817787317282   122.32732964   261.23030587
 Q    488 144 143     1.564001278772    55.25659215   353.55434774
 Q    488 144 143     0.836540495135    58.70851744   324.82700435
 Q    331 329 139     1.894228074969    88.48614575   292.93943855
 Q    491 331 329     1.410035460547   122.93883674   104.55552460
 Q    491 331 329     0.800312438989   149.55159605    83.24610144
 Q    182  37  35     2.208461002599   101.14791125    72.55906570
 Q    494 182  37     1.456228004126   113.30614265   255.42903165
 Q    494 182  37     0.811048703840   138.28290895   271.95480175
 Q    421 419 409     2.170437743866    80.52775033   133.35362795
 Q    497 421 419     1.531861612549   142.36011701   171.14065796
 Q    497 421 419     0.804363102088   163.78824576   198.91327257
 Q    190 189 188     2.204064427370   116.62800424   198.26648505
 Q    500 190 189     1.618425160457   164.81083514    21.61297547
 Q    501 500 190     0.850058821494    20.93941867   167.56787297
 Q    443 363 362     2.105469068878    94.31472624   324.68504832
 Q    503 443 363     1.545186072937    84.08617607   166.82693095
 Q    503 443 363     0.843563868359    62.79457913   180.46132386
 Q    234 233 106     2.424252462100   146.03421329   340.39591688
 Q    506 234 233     1.460479373357    70.56465285   134.04246920
 Q    506 234 233     0.814370922860    64.60710648   162.10817859
 Q     27  26  15     2.603536056981    94.17805981   262.87036999
 Q    509  27  26     1.518551941818   167.91601978    68.84083757
 Q    510 509  27     0.842674314311    27.94838082   298.37185850
 Q    250 249 248     1.994442277931   118.22527483   206.41052390
 Q    512 250 249     1.587860195357   145.64651806   190.12713252
 Q    512 250 249     0.850646812725   162.56258294   152.68201087
 Q    262 261 260     2.069130252062   106.35635826   140.66978399
 Q    515 262 261     1.561985915429   136.75102875   203.18625182
 Q    515 262 261     0.852584306682   158.08230051   225.40571078
 Q    357 356 344     2.161434708706   146.84587437   242.80371894
 Q    518 357 356     1.509834428009    94.25974856   258.65852325
 Q    519 518 357     0.820975030071    25.58439945    55.18245563
 Q    410  48  47     2.184513675856   128.54242192    49.73820910
 Q    521 410  48     1.609503028888    81.17848581   138.06099824
 Q    522 521 410     0.859185660960    24.00073637   315.39997823
 Q    448 447 446     2.016556470819   107.47405090   143.15952476
 Q    524 448 447     1.544182631686   150.33496399   117.40808601
 Q    525 524 448     0.850764362206    25.34337703   176.03397666
 Q    290 286 284     1.860564430489   106.60872781   115.04608624
 Q    527 290 286     1.531143363634   111.22172965    53.12198797
 Q    527 290 286     0.834565755348   113.61822982    26.38146130
 Q    139 137 116     1.962982424781    81.18615942   209.41810623
 Q    530 139 137     1.564896162689   153.31182873   285.76033231
 Q    530 139 137     0.848115558164   166.47990829   217.86653387
 Q    179 140  70     2.223083444228   105.21329832   120.60390282
 Q    533 179 140     1.567067324655    66.10720315   354.01452167
 Q    534 533 179     0.850705589496    25.21378967   288.57184399
 Q    313 312 311     1.858009687811   100.46262347   223.86444249
 Q    536 313 312     1.597435444705   155.18024408   236.50019387
 Q    537 536 313     0.859883713068    23.51900152   223.34137092
 Q    457 455 394     2.013107051302    98.64379207   198.49422773
 Q    539 457 455     1.507348665704   164.55715657    71.02539080
 Q    540 539 457     0.820914124620    24.97464710   207.24857300
 Q    131  88  86     2.217047586318    91.33309600   132.41306982
 Q    542 131  88     1.662528195250   138.23375599    93.23775172
 Q    542 131  88     0.884646822184   120.54282833    77.86227205
 Q    159 158  91     2.225556110279    83.43057359   143.12476262
 Q    545 159 158     1.595336955004   172.39724548   145.75000482
 Q    545 159 158     0.872410453858   148.08536743   178.26831462
 Q    477 476 263     2.282673870705   136.98455647    42.76370326
 Q    548 477 476     1.547191003076    73.15734079    57.60648127
 Q    548 477 476     0.844037913840    70.86974476    85.50565850
 Q    226 224 135     2.217498590755    95.82167164    70.43477964
 Q    551 226 224     1.504759116935   136.77684268   187.69401345
 Q    552 551 226     0.846994687114    27.66657020   226.68059813
 Q    220 219 218     2.314497785698   113.73639011   128.46276049
 Q    554 220 219     1.386326079968   156.16090944   113.18445667
 Q    554 220 219     0.790063288604   165.15921026   213.97091755
 Q    279 278 122     1.994091271733   112.58769731   105.70266316
 Q    557 279 278     1.552675110897    98.85110509   192.55753488
 Q    558 557 279     0.838450952650    24.18240856     9.05189860
 Q    368 135 134     2.029458055738    88.11033732    33.23487742
 Q    560 368 135     1.463420650394    89.30547720   210.67168801
 Q    560 368 135     0.813080561814    68.46522940   228.24197138
 Q    509  27  26     2.080865204668   103.59229972   233.12893121
 Q    563 509  27     1.585622905990    77.64821897   273.46444377
 Q    564 563 509     0.864927742647    24.03912706    82.76407099
 Q    111 110  76     2.089736825536   116.99022791   298.30866205
 Q    566 111 110     1.592513736204    59.69870257   168.37287366
 Q    567 566 111     0.864754300365    22.98484358   262.97473881
 Q    394 393 392     1.902656038279   102.54733262   126.55184205
 Q    569 394 393     1.541881966948   149.98306591    79.55268046
 Q    570 569 394     0.845576726264    26.19274026   193.30425337
 Q    293 260 141     2.319180889883    80.52411817   232.29398800
 Q    572 293 260     1.506519166821    75.59145361    69.94011842
 Q    573 572 293     0.845517592957    27.40869693   292.40745022
 Q     41  16  15     2.021806123247   113.76910099    77.34377413
 Q    575  41  16     1.544635879423   138.68711620    37.14192260
 Q    575  41  16     0.839880943944   159.63134159    14.48952850
 Q     47  20  15     1.708039812182   107.93891001   126.28994279
 Q    578  47  20     1.544182631686   140.18414336   305.89167185
 Q    579 578  47     0.847230783199    27.41049271   156.37972978
 Q    501 500 190     2.314000864304   141.06469777   324.87273938
 Q    581 501 500     1.579461933698    91.94740001   210.82430196
 Q    581 501 500     0.860406880493    76.09673219   193.03931882
 Q    244 242 153     2.006489471689    99.36665790    33.93926810
 Q    584 244 242     1.619320845293   146.21923423    22.35217879
 Q    584 244 242     0.862554346114   161.70247004    58.62975838
 Q    339 338 287     2.185589165420   135.00607563   349.77394002
 Q    587 339 338     1.542400726141    62.95471772   285.45545202
 Q    587 339 338     0.841546195999    63.80174790   258.82270051
 Q    121 120 119     2.104305110957   135.54556210   169.93506154
 Q    590 121 120     1.456090656518   129.14753520   125.38585922
 Q    591 590 121     0.806225774830    26.14750086   169.58142181
 Q     38  12  10     1.946509696868   140.71782397    72.34094666
 Q    593  38  12     1.648544812858   162.92720732   144.33521108
 Q    593  38  12     0.873727646352   146.82454150   171.84703317
 Q    595 593  38     2.141588195709    98.98404462   328.26584179
 Q    596 595 593     1.533655763201   160.42345889    96.18015181
 Q    596 595 593     0.834805366538   171.59335629   329.41927506
 Q     62  20  15     1.747855829295   124.70333323   197.80369547
 Q    599  62  20     1.576990805300   120.69912282   225.21372270
 Q    600 599  62     0.867006343691    25.05540304   217.43831324
 Q    538 537 536     2.013181561608   118.46571441   146.54721307
 Q    602 538 537     1.600624877977   142.09699237   314.54741088
 Q    603 602 538     0.867064011478    23.24362762   232.20562036
 Q    477 476 263     3.211245864147   141.22245250   193.05346274
 Q    605 477 476     1.566780137735    60.12429212   201.34431419
 Q    605 477 476     0.843386032609    75.92153649   180.91637878
 Q     86  55  53     1.838314445355   114.84517558   331.64565533
 Q    608  86  55     1.420563268566   154.05267671   243.73985317
 Q    609 608  86     0.802745289616    28.68472525   159.18447967
 Q    210 209 167     2.288427407632   125.34195396   166.83670973
 Q    611 210 209     1.534698667491    65.87632759   108.38893721
 Q    612 611 210     0.842258867570    24.46023743    51.08352361
 Q    337 336 335     1.820796528995    94.80411717   231.59960435
 Q    614 337 336     1.464001366120   139.91963645   122.78160992
 Q    615 614 337     0.811788149704    28.56440149   159.41623931
 Q    490 488 144     2.120023584774    93.39744331   197.63493437
 Q    617 490 488     1.518551941818   126.40812529    20.98564941
 Q    618 617 490     0.816088230524    26.31990885   156.56090926
 Q    244 242 153     1.939381344656   115.80454529   272.92762922
 Q    620 244 242     1.537205256301   152.20260193   179.55950879
 Q    621 620 244     0.823468275042    25.34483202   156.94698322
 Q    147 146 101     1.999024762228    95.40925843   209.09892831
 Q    623 147 146     1.740861855519   147.41967876   172.76685685
 Q    623 147 146     0.907138357694   131.02126160   156.63460653
 Q    290 286 284     2.175155166879    60.90009017   241.69935333
 Q    626 290 286     1.444506836259    96.59934698   205.69406525
 Q    627 626 290     0.814923309275    28.46022978   218.52306292

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.967040614003     0.00000000     0.00000000
 H      1   2   0     2.084274550936   102.63349987     0.00000000
 C      1   2   3     2.849290939077   112.50753594   239.58580414
 H      4   1   2     1.993549117543   107.08847004   157.45652119
 H      4   1   2     2.085302299791   108.74201585   269.09798986
 C      4   1   2     3.039229568500   109.92002922    33.18177958
 H      7   4   1     2.119612394262   113.57207197    54.53168190
 H      7   4   1     1.985831545285   105.00611369   300.00670374
 C      7   4   1     2.805654696073   114.06278255   172.03607681
 H     10   7   4     2.070608720253   110.73639929   292.08131262
 H     10   7   4     2.058847733630   114.96049809   177.13706303
 O     10   7   4     2.734101328408   115.50964519    48.79143766
 H     13  10   7     1.811083398145   114.76278162    74.66580356
 O      1   2   3     2.797433026345   112.13511660   111.86666163
 H     15   1   2     1.808715709936   111.85738392   296.73052188
 O     14  13  10     3.971393340641   159.59258361   311.86836398
 H     17  14  13     1.850581314591    95.49289102   218.73668695
 H     17  14  13     1.783364899679    87.02595410   105.33284658
 O     15   1   2     5.147344813724   146.24293810    86.58228894
 H     20  15   1     1.840034400474    12.26458625    41.38304100
 H     20  15   1     1.773626521073   122.39078453    33.77512350
 O     13  10   7     4.966889104943   113.50894716   290.94111233
 H     23  13  10     1.861356260462    18.15658854   287.11497502
 H     23  13  10     1.812364604420   122.59151943   347.64842054
 O     15   1   2     5.860619330902    95.27152932   211.70894715
 H     26  15   1     1.811181984650   135.02161714   318.61094252
 H     26  15   1     1.766868671317    45.76844915   257.12766685
 O      8   7   4     4.508927739656   144.69574276   267.68721544
 H     29   8   7     1.744085160992   125.51968288    43.27431930
 H     29   8   7     1.840907535240   128.26849452   232.67480263
 O      5   4   1     4.917392753768   141.14707344   269.91089978
 H     32   5   4     1.743675607115    75.66944302   355.69382699
 H     32   5   4     1.825714090833   111.15028993   104.31279793
 O     23  13  10     5.299359506125    94.82288610   147.97039569
 H     35  23  13     1.936577475150    21.53036178   212.29258017
 H     35  23  13     1.837023759742   114.49788210   115.72787209
 O     12  10   7     5.603189354326   168.72558816   162.32347465
 H     38  12  10     1.809209233836    55.91001847   123.72015097
 H     38  12  10     1.785666210295    74.62622273   349.67526727
 O     16  15   1     4.633105964774   141.03979197   289.57649309
 H     41  16  15     1.853858900360    77.16258264   337.53920182
 H     41  16  15     1.879968854304    88.87471918   236.31043861
 O     31  29   8     5.794715082737    82.03369698    72.45688817
 H     44  31  29     1.729693077033    98.08403630   128.26764881
 H     44  31  29     1.847781132553     6.84433684   345.98086351
 O     20  15   1     5.150327153607   100.68795909   266.79665970
 H     47  20  15     1.768080931269   117.24049998   250.41767111
 H     47  20  15     1.860108798979     5.12391436   248.02175080
 O     25  23  13     5.068871133697    85.57009726   193.62282055
 H     50  25  23     1.826398556414    20.05799397     3.23633702
 H     50  25  23     1.830597516051    85.06785408   167.69000450
 O     11  10   7     6.303504373869   106.24080370   174.33793497
 H     53  11  10     1.785266195457   141.44398094   175.13197546
 H     53  11  10     1.823854960854    51.19969903   235.66298584
 O     33  32   5     3.806191788260   151.70310189   182.06603305
 H     56  33  32     1.838966672776   122.58553894    83.14628788
 H     56  33  32     1.788863108833   117.62911595   212.01796243
 O     17  14  13     5.342647147460   101.21515731   311.90787147
 H     59  17  14     1.766868671317    97.10593579   216.82327057
 H     59  17  14     1.878543663550    21.78287361   337.01701259
 O     20  15   1     5.401973122849   107.90148191   176.91826926
 H     62  20  15     1.842071071141   112.84423297     1.49393721
 H     62  20  15     1.894633051148    10.97554594   345.54990162
 O     25  23  13     3.287091564074   170.91142946   269.66369605
 H     65  25  23     1.784866090971   103.94029677    90.74770179
 H     65  25  23     1.778853724602   143.88805507   310.13856334
 O     34  32   5     3.503442169427   153.87857467    82.63349432
 H     68  34  32     1.778853724602   106.19362095    84.32486719
 H     68  34  32     1.821307812972   126.83017009   200.80719175
 O     22  20  15     4.236444001701   139.88861335   286.06748912
 H     71  22  20     1.803674052753    81.85652123    30.97677614
 H     71  22  20     1.882531478696   105.96852619   134.10567662
 O     31  29   8     3.234579699191   163.15491527   340.95460839
 H     74  31  29     1.773223790250   103.62307247   270.94923135
 H     74  31  29     1.905627418301   105.67672692    22.20714706
 O     30  29   8     3.390307724798   156.21763859   172.39874403
 H     77  30  29     1.854918055815    96.03999557   193.01331749
 H     77  30  29     1.799610714195   130.24932130    78.88296531
 O     18  17  14     3.437484039135   148.93626423    53.30287215
 H     80  18  17     1.828840985166   104.87088908   339.27130367
 H     80  18  17     1.840325491424   122.43795528   222.57877491
 O     56  33  32     5.011766047453    75.03050323   310.17179275
 H     83  56  33     1.915720062504   113.73086280    58.49144132
 H     83  56  33     1.883100477191     8.64322440    78.92937896
 O     55  53  11     4.089674728390   148.52462637   197.28187268
 H     86  55  53     1.854340409653   107.29105393   197.36690039
 H     86  55  53     1.905346303936    86.91059057    89.08850496
 O     19  17  14     3.845534643820   175.16519656   293.11312662
 H     89  19  17     1.841586353855   106.52593938   165.76583856
 H     89  19  17     1.787764819767   127.99796822   295.66277610
 O     19  17  14     6.148002604394   101.41977386   177.38036402
 H     92  19  17     1.801792181507    25.17692913    11.43129294
 H     92  19  17     1.798816797441   129.35023939    37.88815657
 Q     75  74  31     4.688958534428   112.39859392   310.56968455
 Q     95  75  74     2.809089180473   137.43996867    28.34264477
 Q     96  95  75     1.556244257462    25.69796608   177.30554766
 Q     91  89  19    11.817559174694   156.43740072   246.04537043
 Q     98  91  89     3.090034502387    72.77491831   211.94660276
 Q     99  98  91     1.657258575108    24.08281655   169.93324655
 Q     94  92  19    10.119531969412   102.64992558   217.76082065
 Q    101  94  92     3.169167070729    47.33831872    48.23845277
 Q    102 101  94     1.674194973584    20.18779012   227.93839759
 Q     37  35  23     7.150484974011   132.99519360   338.53180376
 Q    104  37  35     2.952451409634   112.91234027     5.99118688
 Q    105 104  37     1.577553517884    23.24513338   237.37710246
 Q     90  89  19     9.241127912292   161.40364621   111.10951781
 Q    107  90  89     2.913979757483    79.65289173    96.95866240
 Q    108 107  90     1.579476467711    23.96958796   142.51438027
 Q     76  74  31    10.276809565463   118.74464717   189.95499688
 Q    110  76  74     2.948154467754    73.63266741    63.00662301
 Q    110  76  74     1.606711793751    95.17553246    73.27151856
 Q     99  98  91     6.376502756482    91.89442954   276.74156368
 Q    113  99  98     2.829671647354   152.08121771    68.57628374
 Q    113  99  98     1.547846056750   127.55180941    86.54342586
 Q     27  26  15    10.734060305445    89.46851397   235.31253158
 Q    116  27  26     2.794495417518    88.50328554   228.88369329
 Q    116  27  26     1.544265882005    71.08782174   207.12102042
 Q     86  55  53     5.676386274413    87.87893252     3.54366608
 Q    119  86  55     3.071081145945    98.25262204    40.62630594
 Q    120 119  86     1.644061736511    23.16339836    88.80994234
 Q     62  20  15    11.004714312798    95.96167242   175.58440066
 Q    122  62  20     3.123312005133    48.35800277   265.12765359
 Q    123 122  62     1.660487633002    21.26583146    27.37778277
 Q    119  86  55     7.484150549982   127.41027539   280.34301005
 Q    125 119  86     3.073754431203    75.03670244   178.82740547
 Q    126 125 119     1.663173725594    23.08756315   233.20655519
 Q     47  20  15     8.737935074828   140.81874471   132.22978987
 Q    128  47  20     2.741731484460    25.98843697   339.09359791
 Q    128  47  20     1.505152333806    11.27767370   255.53426006
 Q     88  86  55     6.448176447547   123.11337667   173.83835114
 Q    131  88  86     2.932791643596   125.47731135    62.25783434
 Q    132 131  88     1.589842667931    25.00522412   320.74169770
 Q    114 113  99     5.716757323035   141.68257599   233.71627055
 Q    134 114 113     2.813661971675    56.13113274   148.42423875
 Q    134 114 113     1.542183256807    35.66345342   126.43631915
 Q    116  27  26    10.259890361685   100.00991620    70.00323379
 Q    137 116  27     2.865537740443    41.21512842    16.71606875
 Q    137 116  27     1.567561715215    57.53374057    40.21435752
 Q     70  68  34     4.341972215695   137.58856943    84.38015589
 Q    140  70  68     2.944882173447    75.05185402   230.29440582
 Q    141 140  70     1.593656590770    24.44534232   332.43896945
 Q     99  98  91     9.129509277503    86.09420889    67.36007803
 Q    143  99  98     2.825819905122    29.50946158   227.70335576
 Q    143  99  98     1.579250359848     9.09770467   291.93037888
 Q    101  94  92     3.867757465271    41.17764033   241.60286490
 Q    146 101  94     2.832887936829    96.51812059   359.75053499
 Q    147 146 101     1.569041782531    25.53758134   159.16067550
 Q    135 134 114    11.872308773149    86.54027831   113.28554717
 Q    149 135 134     2.967170926803    74.35711787    29.60770737
 Q    149 135 134     1.601926093575    83.49123831     5.80167644
 Q     96  95  75     9.802525137579   135.37703801   215.59802176
 Q    152  96  95     2.850919785639    79.02253073   142.09114565
 Q    153 152  96     1.574381186427    25.46292564   225.23349168
 Q    110  76  74     5.388105975415    49.72979572   188.81184236
 Q    155 110  76     2.794559311414    77.54198602   245.77247797
 Q    155 110  76     1.547269169526    91.91466944   223.45306034
 Q     91  89  19     4.006041123896   133.54285757    90.33068394
 Q    158  91  89     2.937536575204    89.64530536   121.26757837
 Q    159 158  91     1.589281024975    23.24623828    31.75196288
 Q     44  31  29     4.078219891652   115.69219885    37.13850702
 Q    161  44  31     2.970779308200   150.08625100   270.67172607
 Q    162 161  44     1.613255116484    24.48282526   202.59537390
 Q     90  89  19     7.210661069554   138.26793944   268.61447607
 Q    164  90  89     2.889118724910   116.77825832   238.64090305
 Q    164  90  89     1.571543336349    96.06727880   223.29003727
 Q     69  68  34     4.787612862195   143.17088382   209.47175722
 Q    167  69  68     2.950999622261    67.58641832    54.82436632
 Q    168 167  69     1.610818341144    23.78114356    94.03816792
 Q    109 108 107     4.310315771148   112.61503136   259.35458929
 Q    170 109 108     2.889798466671   135.56726654   133.08599707
 Q    170 109 108     1.587594903951   140.29260072   169.34278125
 Q    123 122  62     8.070391785901   145.60917672   276.03456877
 Q    173 123 122     2.798709285834    10.24355395   225.82523437
 Q    174 173 123     1.514848599637    25.77467517   117.60524217
 Q    160 159 158     4.068005859559    88.40476470   153.12238923
 Q    176 160 159     2.913060491945   144.08320042    47.63471732
 Q    176 160 159     1.601034152474   166.93235022    73.18821617
 Q    140  70  68    12.231127404797   151.31998544   168.34849793
 Q    179 140  70     2.767077911616    92.54115368   254.61933561
 Q    179 140  70     1.526239040576    66.19185109   263.18397970
 Q     37  35  23     4.711599261750   117.76263938   129.84321907
 Q    182  37  35     2.785664004047    54.67386789   177.90920602
 Q    183 182  37     1.563455754893    28.02409048   290.48421968
 Q    173 123 122     4.648034874809   103.58597963     4.41367376
 Q    185 173 123     2.943911906241   111.12379485    44.27673137
 Q    185 173 123     1.588044711271    91.66341467    61.92688099
 Q    125 119  86     6.518486968444    71.07840283    57.34143382
 Q    188 125 119     2.917776315820    79.88691956   117.57143437
 Q    189 188 125     1.590628634904    25.72801300   283.64827309
 Q     97  96  95     8.405585963264   102.63399444   112.29648852
 Q    191  97  96     3.001929742233    24.11079887    69.10022181
 Q    191  97  96     1.578006187482    28.36084822    17.71473660
 Q     75  74  31     6.974779228406   104.90957592   232.69104869
 Q    194  75  74     2.846783201451    92.49452631   140.33781083
 Q    194  75  74     1.552108358132   113.45878745   154.87523469
 Q     50  25  23     3.708103038167   115.74210178    25.05359677
 Q    197  50  25     2.883798857206   133.28795962   185.21442358
 Q    198 197  50     1.554407438577    25.02674255   178.23572674
 Q    156 155 110    10.729301849883   157.78607517    62.97566271
 Q    200 156 155     3.133642314527    87.67224727    36.95080296
 Q    201 200 156     1.667890741894    22.12678541   204.21135555
 Q    111 110  76     4.333739888900   104.15442359    89.57042107
 Q    203 111 110     2.901206624477   162.43704893   255.48844595
 Q    204 203 111     1.587032465522    24.94072835    52.83843988
 Q    180 179 140     8.012661649790   128.89131770   324.05591836
 Q    206 180 179     2.877414443689    55.02017680   344.33673080
 Q    206 180 179     1.565281955843    79.72285022   346.63932562
 Q    167  69  68     5.936778491811    92.66517797   263.13268618
 Q    209 167  69     2.915204993949    56.84277689    62.98074071
 Q    209 167  69     1.596678804403    35.42967317    79.22728452
 Q     82  80  18     6.606937682781    83.86636336   258.17211227
 Q    212  82  80     2.926636135506   131.88740077   149.73215851
 Q    213 212  82     1.591189802195    23.79452080   341.27406889
 Q    129 128  47     9.146938210879    88.27336275   134.68400720
 Q    215 129 128     3.205412269696    31.16015185   216.50145366
 Q    215 129 128     1.694653463513    13.33834052   188.85064830
 Q    188 125 119     3.891459578424   158.69546866   289.16647208
 Q    218 188 125     2.906371762652   110.23268775    88.98522329
 Q    219 218 188     1.599360422199    27.32718581   134.18855069
 Q    204 203 111     3.941698745239   100.63148158    23.46169968
 Q    221 204 203     2.916797031914   147.39018546   126.58842942
 Q    222 221 204     1.585681799350    25.56110213   175.35418088
 Q    135 134 114     4.400100595625    79.42915828   140.79016598
 Q    224 135 134     2.976303663062   109.14308885   170.47902810
 Q    224 135 134     1.620653635244    86.46284440   163.33666496
 Q    214 213 212     3.394202755994    78.82922977   105.23892686
 Q    227 214 213     2.809343419697   137.90867962   325.13594088
 Q    228 227 214     1.552453437254    29.13337535   181.03012871
 Q    164  90  89     6.180560145653   108.89610890   322.92534129
 Q    230 164  90     2.969035804758    50.71579533   127.25417066
 Q    230 164  90     1.568586525947    50.91799003   157.61203228
 Q    106 105 104     4.024451213718   107.68570501   140.30453990
 Q    233 106 105     2.974623423754   148.15518915   145.46857124
 Q    234 233 106     1.601145672284    24.70994425   183.86973435
 Q    156 155 110     6.356028608223   137.15871915   236.90360992
 Q    236 156 155     2.869025009498    72.22274050    48.17372779
 Q    237 236 156     1.569951899651    25.37761700    81.35968789
 Q    125 119  86     4.687016077079    94.47075484   311.14969513
 Q    239 125 119     2.869647290171    71.97574500    63.06457249
 Q    239 125 119     1.552108358132    47.97018125    67.60804707
 Q    153 152  96     5.802320931504   139.99836458   160.74783273
 Q    242 153 152     2.829797845220   138.88467995   284.39379401
 Q    242 153 152     1.562427578844   119.17652671   262.43282108
 Q    116  27  26     5.909406583696    67.18859924   332.39298958
 Q    245 116  27     2.967772628374    52.92048999     6.77652104
 Q    245 116  27     1.594664631726    77.31429326     0.61684277
 Q     22  20  15     5.212151074680   111.65563305   164.67230041
 Q    248  22  20     2.796666991090   145.34214559   338.68641933
 Q    249 248  22     1.551648133256    26.43604354   317.78225571
 Q    108 107  90     4.111185958842   170.49904202   266.82626966
 Q    251 108 109     3.068405531643    77.05891317   150.21173688
 Q    251 108 109     1.638949355109    63.12967427   169.41759660
 Q    198 197  50     4.608220296791   109.84971829   330.67156897
 Q    254 198 197     2.935590864393    69.52663879   278.40253720
 Q    254 198 197     1.613033743568    66.00986022   252.10074482
 Q    212  82  80     4.257591143131    76.43021831   303.77042234
 Q    257 212  82     3.077005730668    67.42718081    25.48153728
 Q    258 257 212     1.638404545948    22.61306690    44.80533191
 Q    141 140  70     7.322146214568   146.45220246   199.73812639
 Q    260 141 140     2.904896946033    58.78861279   190.16093514
 Q    261 260 141     1.582638585926    24.01113335   178.28782700
 Q     40  38  12     4.339751026455   146.59272641   212.01122732
 Q    263  40  38     2.804126908314    65.04576730   164.26876228
 Q    264 263  40     1.531261306205    27.63822025   288.29708912
 Q    243 242 153     8.235065709944   138.23523252   356.49845518
 Q    266 243 242     2.911956990235   152.75626603   298.61878951
 Q    267 266 243     1.597349630903    24.45226599    64.54540792
 Q    168 167  69     5.919067514988   112.46043174   155.73638569
 Q    269 168 167     2.998239746111    44.47159098   349.00820935
 Q    270 269 168     1.608932850650    23.80752336   150.10450668
 Q    225 224 135     6.965300846707   139.85184743   306.70159873
 Q    272 225 224     3.020607674033   137.33364097   349.25090841
 Q    273 272 225     1.588943943909    20.52487866   324.57136328
 Q    171 170 109     6.481898373027   156.59402632   127.57235201
 Q    275 171 170     2.889551306350   164.90921505   339.21082180
 Q    275 171 170     1.585231321557   151.57143345    42.20963856
 Q    122  62  20     6.418423587266   106.10280195    31.54879045
 Q    278 122  62     2.992278550962    88.13318655   313.45153874
 Q    278 122  62     1.597461407932    92.17367036   291.78840679
 Q    245 116  27     4.750810587931   111.26984811   140.16679123
 Q    281 245 116     2.931330119430    80.08922169    70.07314500
 Q    281 245 116     1.601480185120    54.93539061    75.59715655
 Q    114 113  99     5.501732452302   117.06969441   111.09733988
 Q    284 114 113     2.899913902463    91.75593014    38.87778704
 Q    284 114 113     1.587707367728   117.16044965    33.66791981
 Q    208 206 180     3.831160502068   126.03540306   142.14496640
 Q    287 208 206     2.874061608682   146.94716241   335.92009181
 Q    287 208 206     1.585231321557   169.46085142   295.14569328
 Q    286 284 114     4.057942124782   123.66045387   215.82758613
 Q    290 286 284     2.942637945025   150.03268401   237.65812701
 Q    291 290 286     1.582638585926    24.61708862   161.65694037
 Q    260 141 140     4.584095458853    43.09103613    68.17768831
 Q    293 260 141     2.871140213513    87.70171850    75.55534818
 Q    293 260 141     1.546692067134   105.03665352    92.88305727
 Q     48  47  20     6.328523258361    88.01009631   110.06661574
 Q    296  48  47     2.873999482257    24.97904758   348.17497308
 Q    297 296  48     1.573019657329    24.10219886   172.13063236
 Q    223 222 221     3.816779007865    83.22279689   126.67098907
 Q    299 223 222     2.864727588721   151.93052566   333.29010416
 Q    300 299 223     1.583879119444    25.89740753   181.79007306
 Q    273 272 225     4.740200123762    79.01679911   148.15976520
 Q    302 273 272     2.900714226879   151.92130346   172.78806682
 Q    303 302 273     1.571656948736    24.73526662   227.91431722
 Q    175 174 173     6.676539091230    91.26246538    91.76131031
 Q    305 175 174     2.815184584804    31.47135935   201.59936589
 Q    306 305 175     1.576194729072    27.31652320   267.58266111
 Q    269 168 167     5.853668820741   138.20281965   231.34730559
 Q    308 269 168     2.783291397510    71.62650769   266.63664163
 Q    308 269 168     1.548883912297    50.39617754   287.48088546
 Q    305 175 174     4.385223401116   109.72341821   288.88836021
 Q    311 305 175     2.959880643547    72.72422738   201.06730217
 Q    312 311 305     1.588943943909    24.79387015   116.46168607
 Q    133 132 131     3.999126652282   111.00881962   225.24995027
 Q    314 133 132     2.882126640815   153.92103200   295.42570501
 Q    314 133 132     1.602037551296   172.11248970   211.72365446
 Q    261 260 141     3.722088946965   106.58830233    37.39016880
 Q    317 261 260     3.016999705797    93.93323286   214.82544274
 Q    318 317 261     1.633820976657    24.25301223    21.11499078
 Q    195 194  75     4.085743481948   171.87740182   358.12324450
 Q    320 195 196     3.024565564672    83.62225906   182.53461043
 Q    321 320 195     1.613919053044    21.87631737   278.99002430
 Q    183 182  37     4.724920008469   111.44269366   275.32124717
 Q    323 183 182     2.705742055703   141.46561997   282.75273971
 Q    323 183 182     1.501113562471   141.27022618   240.75320669
 Q    298 297 296     4.111316250015    93.06082429   199.50053825
 Q    326 298 297     2.918571742048   132.77681913   342.81423960
 Q    326 298 297     1.596678804403   150.70209788    11.44085926
 Q    139 137 116     3.718969508819   127.26613486   126.41946146
 Q    329 139 137     2.953842036303   126.10747542   280.46868347
 Q    329 139 137     1.619992458783   149.99582143   266.37130325
 Q    207 206 180     4.322064355035   167.54658238   268.17109484
 Q    332 207 208     2.863543108519    66.30632724   170.94292274
 Q    333 332 207     1.575741539089    24.90986433   309.20845043
 Q    328 326 298     3.774772298136   109.64102845    55.37690148
 Q    335 328 326     2.758352913122   140.32343661   347.23352855
 Q    336 335 328     1.521786963574    25.88767223   117.94536716
 Q    287 208 206     4.293214899667    90.53242374   257.76741921
 Q    338 287 208     3.001096913879   140.77012760    50.46978781
 Q    338 287 208     1.650348802422   155.28901880     9.51621350
 Q    116  27  26     4.431035061191    94.79264035    37.10607144
 Q    341 116  27     2.848225420371    77.73112406   257.61934294
 Q    341 116  27     1.579815568828    56.66599724   239.71272198
 Q    332 207 208     5.721377985278   124.36024369   243.91417621
 Q    344 332 207     3.115298215797    57.54837030   350.57471426
 Q    345 344 332     1.616461616915    22.30967894   272.09576278
 Q    115 113  99     3.861936352778   100.32432174    71.92744396
 Q    347 115 113     2.735929285565   149.71939062    88.66222836
 Q    348 347 115     1.523311506825    27.68033178   173.92812996
 Q    126 125 119     7.964808957359   108.22243722    58.44091377
 Q    350 126 125     2.985886892120    91.85608458   297.13026484
 Q    351 350 126     1.609820415385    23.97432523    70.94964285
 Q    194  75  74     5.126176038854   114.32616694   297.26531551
 Q    353 194  75     2.870020593811    55.47983918    33.52869873
 Q    354 353 194     1.563455754893    24.76188690   227.35444289
 Q    344 332 207     4.947510898550    80.33780929   170.37034480
 Q    356 344 332     2.614933076825    82.28102444   221.03014865
 Q    357 356 344     1.496228779800    29.77296025    24.43308768
 Q    107  90  89     5.077916003338    82.06431423   284.07482909
 Q    359 107  90     2.851984297715    67.79389286    58.06706646
 Q    360 359 107     1.590179558488    26.95594501    27.52785748
 Q    221 204 203     4.313007531712    77.68475351   190.60769931
 Q    362 221 204     2.851796471516   113.75035381   341.87366241
 Q    362 221 204     1.573019657329    98.71613693     2.97241457
 Q    110  76  74     6.398139403270   120.58966956   215.19103133
 Q    365 110  76     2.744530399136   112.55856296   347.53410193
 Q    366 365 110     1.523780290189    26.34105422    72.48349205
 Q    135 134 114     5.481020264974   157.44119516   305.94552635
 Q    368 135 134     2.773845047943    85.41674163   176.83087642
 Q    368 135 134     1.533940884474    74.84757884   200.59279655
 Q     78  77  30     3.864709404609   146.10487720   248.14603493
 Q    371  78  77     2.777961692520   101.72417813   175.08855625
 Q    371  78  77     1.533009388481    75.02138406   183.15341057
 Q    358 357 356     3.807927109203   127.23516072   106.78268591
 Q    374 358 357     2.814804008737   134.01803543   231.85934334
 Q    375 374 358     1.538705950789    26.31076367   187.56724260
 Q     88  86  55     4.306378633008   150.53072344    65.92241968
 Q    377  88  86     2.792769729749    77.83837825   179.80425709
 Q    378 377  88     1.525185775767    26.79552432    48.06533438
 Q    122  62  20     5.068237036019    69.91926518   119.92177646
 Q    380 122  62     2.911466410778   105.44308283     9.16524971
 Q    381 380 122     1.582300089807    26.91508904   215.90109405
 Q    255 254 198     4.338845771506   147.49516250   146.74459005
 Q    383 255 254     2.884603652695    74.71391348   325.39915689
 Q    383 255 254     1.591302011906    62.96873634   299.63505423
 Q    226 224 135     3.911550510721   116.49352144   301.23270418
 Q    386 226 224     2.717594384653   145.90028881   199.05745875
 Q    386 226 224     1.489650866735   172.44014107   228.60246697
 Q    325 323 183     3.840981679360   120.28777909   319.61378367
 Q    389 325 323     2.814930873143   134.63440639   228.35926110
 Q    389 325 323     1.556129519801   159.95907908   225.99587767
 Q     83  56  33     3.702802510017    98.25466621   174.88824726
 Q    392  83  56     2.849290939077   153.32252475   183.45921974
 Q    393 392  83     1.569496907061    26.51060516   159.13842451
 Q    371  78  77     4.820283551780   109.81544299    12.71256841
 Q    395 371  78     3.016703779350    67.03754021   226.26362235
 Q    396 395 371     1.597461407932    23.40943139    17.25998413
 Q    359 107  90     4.425147925949   135.89829827   216.65785502
 Q    398 359 107     3.069045564661    56.64171809     1.20126421
 Q    398 359 107     1.638077573476    54.00409839    28.25636212
 Q    256 254 198     4.036501026362   100.60982077   300.87679405
 Q    401 256 254     2.927734104457   144.65622978   347.05235087
 Q    401 256 254     1.602371877942   132.75190000    19.25629922
 Q    148 147 146     5.994156487341   136.13737629   177.99066734
 Q    404 148 147     2.926392086461   103.17159402   324.74897463
 Q    405 404 148     1.610818341144    25.14817221   243.36756690
 Q    393 392  83     5.060092395894    96.23094447    19.00657733
 Q    407 393 392     2.981877663145   151.79106843   356.73727151
 Q    407 393 392     1.629224512260   130.60153700    17.11042428
 Q     48  47  20     4.449853654785   133.25064335   240.81826350
 Q    410  48  47     2.915143744356    87.96485337   297.16024595
 Q    411 410  48     1.556244257462    23.34476686   312.26834620
 Q    391 389 325     4.551377049531   103.00154477   152.00530600
 Q    413 391 389     2.674746968029    98.82840934    20.08817097
 Q    413 391 389     1.483765981193   126.39984568    11.02405462
 Q    295 293 260     4.127829802553   121.74304010   139.40776908
 Q    416 295 293     2.914102304311   160.13479493   249.37411938
 Q    417 416 295     1.585231321557    25.27100249   214.51615701
 Q    409 407 393     3.639771479389   114.32087653    35.31898866
 Q    419 409 407     2.917959894964   138.70188762     6.91066410
 Q    419 409 407     1.583991847042   161.15220836   342.03368359
 Q    171 170 109     4.329906525715   148.65234397   354.05723794
 Q    422 171 170     3.064096380117    78.01632261   217.10191346
 Q    422 171 170     1.651430360178    66.99945214   194.99862963
 Q     69  68  34     3.595449178842   145.78284168   335.13384266
 Q    425  69  68     3.064970346339   118.78213748    67.85350247
 Q    425  69  68     1.647966876779   109.77648967    44.05649035
 Q     92  19  17     3.663388984939   101.28497029   217.72212184
 Q    428  92  19     2.879895508555   121.56270916   246.83957620
 Q    429 428  92     1.549690652735    24.54709203   214.86765830
 Q    174 173 175     4.564148306253    76.27480214   154.45026058
 Q    431 174 173     3.009830118122    98.98826535   128.09560030
 Q    432 431 174     1.595672035869    22.82282508    30.41354980
 Q    296  48  47     3.896136870298    92.22447582   167.04787663
 Q    434 296  48     2.918938788738    83.88939113   107.89167010
 Q    434 296  48     1.595672035869    67.94894938   126.54316522
 Q    312 311 305     5.824159244372   120.46322116   207.66524175
 Q    437 312 311     3.016585400643   106.13461905    18.07754457
 Q    437 312 311     1.606267213833   116.31663363    38.80117754
 Q    117 116  27     4.529867084042   117.32149023    86.01900231
 Q    440 117 116     2.792577920836    83.98012111   154.86548459
 Q    441 440 117     1.538241716067    27.27133597   348.86023304
 Q    363 362 221     4.214767152781   137.27214200   228.69256644
 Q    443 363 362     2.974383312083    82.52825132   153.49170839
 Q    443 363 362     1.611926422957    62.82104559   140.40515301
 Q    206 180 179     3.936939524196    57.80166127   141.05470724
 Q    446 206 180     2.938144345590    92.50901663   167.76307267
 Q    447 446 206     1.600364870419    26.43953079    52.86043920
 Q    317 261 260     5.152025621734    87.48859583    40.79535983
 Q    449 317 261     3.004189112518    96.74429007    50.50583897
 Q    450 449 317     1.613033743568    23.04376230   147.58726610
 Q    124 123 122     3.918118264157    79.94133143   120.78339439
 Q    452 124 123     3.076251270987   156.19214439    60.09766196
 Q    452 124 123     1.640256158790   166.93802411   348.03812575
 Q    394 393 392     3.885398254277   110.14110492   233.99980552
 Q    455 394 393     2.847222214978   144.31883464   153.77178993
 Q    455 394 393     1.575854848803   162.15763890   107.85508771
 Q    235 234 233     4.200593837280    90.49587460   259.43749569
 Q    458 235 234     2.993948882022   121.62975881    46.38614413
 Q    458 235 234     1.629772390176   134.16998070    20.53778139
 Q    145 143 144     3.495176073357   111.56785745   243.32116916
 Q    461 145 143     3.029284630716   159.56366162   285.36534769
 Q    461 145 143     1.634476559233   168.53112766    10.53607427
 Q    430 429 428     4.246841541854    83.33500252   265.07115977
 Q    464 430 429     2.841446910421   155.98291673   129.29972380
 Q    464 430 429     1.544843890740   130.07251172   125.26527712
 Q    273 272 225     3.671422261901   131.37046443   116.86656042
 Q    467 273 272     3.003832482822    82.44568010   310.38210397
 Q    467 273 272     1.595000503805    89.17538315   330.48313519
 Q    208 206 180     3.510722612516    94.76016381   242.88977201
 Q    470 208 206     3.033290064426   141.46097823   292.65688491
 Q    471 470 208     1.610374894930    22.83070201   186.03072631
 Q    469 467 273     3.841214104109    96.02231557   194.20070509
 Q    473 469 467     2.561886045172   157.26606476   145.83702392
 Q    474 473 469     1.481598316075    31.22776855   257.75844679
 Q    263  40  38     3.776522056438   144.31704348   319.22051390
 Q    476 263  40     2.853799313636    91.08789163   352.03990159
 Q    476 263  40     1.561169999643    72.14167032   334.98504927
 Q    214 213 212     3.829435709425   118.40135932   209.64944545
 Q    479 214 213     2.948638943246   152.91862193   207.57196041
 Q    479 214 213     1.590291839481   172.61363545   157.72893271
 Q    322 321 320     4.022676138114    89.99054536   271.63050328
 Q    482 322 321     2.859549670706   161.44284726   170.12774356
 Q    482 322 321     1.579815568828   159.26166315   251.35938664
 Q    354 353 194     4.079445607712   171.37239632     4.92858360
 Q    485 354 355     3.026513071018    81.67643420   194.56245657
 Q    485 354 355     1.622525505407    59.61213659   189.60101628
 Q    144 143  99     7.214572467221   122.32732964   261.23030587
 Q    488 144 143     2.955534089981    55.25659215   353.55434774
 Q    488 144 143     1.580832435739    58.70851744   324.82700435
 Q    331 329 139     3.579572296876    88.48614575   292.93943855
 Q    491 331 329     2.664580859551   122.93883674   104.55552460
 Q    491 331 329     1.512371331259   149.55159605    83.24610144
 Q    182  37  35     4.173386472357   101.14791125    72.55906570
 Q    494 182  37     2.751872116344   113.30614265   255.42903165
 Q    494 182  37     1.532659931529   138.28290895   271.95480175
 Q    421 419 409     4.101532926633    80.52775033   133.35362795
 Q    497 421 419     2.894798922784   142.36011701   171.14065796
 Q    497 421 419     1.520025975177   163.78824576   198.91327257
 Q    190 189 188     4.165078149248   116.62800424   198.26648505
 Q    500 190 189     3.058380321511   164.81083514    21.61297547
 Q    501 500 190     1.606378370348    20.93941867   167.56787297
 Q    443 363 362     3.978759923621    94.31472624   324.68504832
 Q    503 443 363     2.919978503801    84.08617607   166.82693095
 Q    503 443 363     1.594104687669    62.79457913   180.46132386
 Q    234 233 106     4.581173232854   146.03421329   340.39591688
 Q    506 234 233     2.759906039885    70.56465285   134.04246920
 Q    506 234 233     1.538938015634    64.60710648   162.10817859
 Q     27  26  15     4.919970127483    94.17805981   262.87036999
 Q    509  27  26     2.869647290171   167.91601978    68.84083757
 Q    510 509  27     1.592423674138    27.94838082   298.37185850
 Q    250 249 248     3.768949695204   118.22527483   206.41052390
 Q    512 250 249     3.000620908180   145.64651806   190.12713252
 Q    512 250 249     1.607489512744   162.56258294   152.68201087
 Q    262 261 260     3.910089511809   106.35635826   140.66978399
 Q    515 262 261     2.951725605204   136.75102875   203.18625182
 Q    515 262 261     1.611150845708   158.08230051   225.40571078
 Q    357 356 344     4.084519655807   146.84587437   242.80371894
 Q    518 357 356     2.853173576502    94.25974856   258.65852325
 Q    519 518 357     1.551417969622    25.58439945    55.18245563
 Q    410  48  47     4.128132583173   128.54242192    49.73820910
 Q    521 410  48     3.041519936315    81.17848581   138.06099824
 Q    522 521 410     1.623625597407    24.00073637   315.39997823
 Q    448 447 446     3.810739463434   107.47405090   143.15952476
 Q    524 448 447     2.918082274644   150.33496399   117.40808601
 Q    525 524 448     1.607711649070    25.34337703   176.03397666
 Q    290 286 284     3.515957228139   106.60872781   115.04608624
 Q    527 290 286     2.893441629039   111.22172965    53.12198797
 Q    527 290 286     1.577100718357   113.61822982    26.38146130
 Q    139 137 116     3.709499188537    81.18615942   209.41810623
 Q    530 139 137     2.957225175507   153.31182873   285.76033231
 Q    530 139 137     1.602706134848   166.47990829   217.86653387
 Q    179 140  70     4.201018882445   105.21329832   120.60390282
 Q    533 179 140     2.961328077014    66.10720315   354.01452167
 Q    534 533 179     1.607600584744    25.21378967   288.57184399
 Q    313 312 311     3.511129464136   100.46262347   223.86444249
 Q    536 313 312     3.018715507111   155.18024408   236.50019387
 Q    537 536 313     1.624944724718    23.51900152   223.34137092
 Q    457 455 394     3.804221005226    98.64379207   198.49422773
 Q    539 457 455     2.848476166512   164.55715657    71.02539080
 Q    540 539 457     1.551302874999    24.97464710   207.24857300
 Q    131  88  86     4.189612764013    91.33309600   132.41306982
 Q    542 131  88     3.141722978944   138.23375599    93.23775172
 Q    542 131  88     1.671740219171   120.54282833    77.86227205
 Q    159 158  91     4.205691544102    83.43057359   143.12476262
 Q    545 159 158     3.014749936281   172.39724548   145.75000482
 Q    545 159 158     1.648616834161   148.08536743   178.26831462
 Q    477 476 263     4.313628468691   136.98455647    42.76370326
 Q    548 477 476     2.923767272681    73.15734079    57.60648127
 Q    548 477 476     1.595000503805    70.86974476    85.50565850
 Q    226 224 135     4.190465038883    95.82167164    70.43477964
 Q    551 226 224     2.843582628529   136.77684268   187.69401345
 Q    552 551 226     1.600587995533    27.66657020   226.68059813
 Q    220 219 218     4.373766952536   113.73639011   128.46276049
 Q    554 220 219     2.619776623453   156.16090944   113.18445667
 Q    554 220 219     1.493003243927   165.15921026   213.97091755
 Q    279 278 122     3.768286389617   112.58769731   105.70266316
 Q    557 279 278     2.934130734552    98.85110509   192.55753488
 Q    558 557 279     1.584442677234    24.18240856     9.05189860
 Q    368 135 134     3.835119925625    88.11033732    33.23487742
 Q    560 368 135     2.765464247970    89.30547720   210.67168801
 Q    560 368 135     1.536499586644    68.46522940   228.24197138
 Q    509  27  26     3.932265358429   103.59229972   233.12893121
 Q    563 509  27     2.996393043993    77.64821897   273.46444377
 Q    564 563 509     1.634476559233    24.03912706    82.76407099
 Q    111 110  76     3.949030292232   116.99022791   298.30866205
 Q    566 111 110     3.009414825934    59.69870257   168.37287366
 Q    567 566 111     1.634148800821    22.98484358   262.97473881
 Q    394 393 392     3.595498839399   102.54733262   126.55184205
 Q    569 394 393     2.913734648364   149.98306591    79.55268046
 Q    570 569 394     1.597908437857    26.19274026   193.30425337
 Q    293 260 141     4.382616736903    80.52411817   232.29398800
 Q    572 293 260     2.846908640796    75.59145361    69.94011842
 Q    573 572 293     1.597796692101    27.40869693   292.40745022
 Q     41  16  15     3.820659868822   113.76910099    77.34377413
 Q    575  41  16     2.918938788738   138.68711620    37.14192260
 Q    575  41  16     1.587144969153   159.63134159    14.48952850
 Q     47  20  15     3.227727470859   107.93891001   126.28994279
 Q    578  47  20     2.918082274644   140.18414336   305.89167185
 Q    579 578  47     1.601034152474    27.41049271   156.37972978
 Q    501 500 190     4.372827907192   141.06469777   324.87273938
 Q    581 501 500     2.984750493642    91.94740001   210.82430196
 Q    581 501 500     1.625933367874    76.09673219   193.03931882
 Q    244 242 153     3.791715592089    99.36665790    33.93926810
 Q    584 244 242     3.060072920553   146.21923423    22.35217879
 Q    584 244 242     1.629991489779   161.70247004    58.62975838
 Q    339 338 287     4.130164963909   135.00607563   349.77394002
 Q    587 339 338     2.914714961168    62.95471772   285.45545202
 Q    587 339 338     1.590291839481    63.80174790   258.82270051
 Q    121 120 119     3.976560361920   135.54556210   169.93506154
 Q    590 121 120     2.751612566981   129.14753520   125.38585922
 Q    591 590 121     1.523545916537    26.14750086   169.58142181
 Q     38  12  10     3.678370244102   140.71782397    72.34094666
 Q    593  38  12     3.115298215797   162.92720732   144.33521108
 Q    593  38  12     1.651105967241   146.82454150   171.84703317
 Q    595 593  38     4.047015181528    98.98404462   328.26584179
 Q    596 595 593     2.898189376160   160.42345889    96.18015181
 Q    596 595 593     1.577553517884   171.59335629   329.41927506
 Q     62  20  15     3.302968838945   124.70333323   197.80369547
 Q    599  62  20     2.980080737728   120.69912282   225.21372270
 Q    600 599  62     1.638404545948    25.05540304   217.43831324
 Q    538 537 536     3.804361809300   118.46571441   146.54721307
 Q    602 538 537     3.024742662518   142.09699237   314.54741088
 Q    603 602 538     1.638513522272    23.24362762   232.20562036
 Q    477 476 263     6.068375231925   141.22245250   193.05346274
 Q    605 477 476     2.960785372386    60.12429212   201.34431419
 Q    605 477 476     1.593768626805    75.92153649   180.91637878
 Q     86  55  53     3.473910849752   114.84517558   331.64565533
 Q    608  86  55     2.684475533498   154.05267671   243.73985317
 Q    609 608  86     1.516968752669    28.68472525   159.18447967
 Q    210 209 167     4.324501077783   125.34195396   166.83670973
 Q    611 210 209     2.900160179653    65.87632759   108.38893721
 Q    612 611 210     1.591638593574    24.46023743    51.08352361
 Q    337 336 335     3.440806785395    94.80411717   231.59960435
 Q    614 337 336     2.766561641653   139.91963645   122.78160992
 Q    615 614 337     1.534057281703    28.56440149   159.41623931
 Q    490 488 144     4.006263972678    93.39744331   197.63493437
 Q    617 490 488     2.869647290171   126.40812529    20.98564941
 Q    618 617 490     1.542183256807    26.31990885   156.56090926
 Q    244 242 153     3.664899610636   115.80454529   272.92762922
 Q    620 244 242     2.904896946033   152.20260193   179.55950879
 Q    621 620 244     1.556129519801    25.34483202   156.94698322
 Q    147 146 101     3.777609335538    95.40925843   209.09892831
 Q    623 147 146     3.289752143920   147.41967876   172.76685685
 Q    623 147 146     1.714243061617   131.02126160   156.63460653
 Q    290 286 284     4.110447564185    60.90009017   241.69935333
 Q    626 290 286     2.729722319107    96.59934698   205.69406525
 Q    627 626 290     1.539981874679    28.46022978   218.52306292

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final054.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2532
Number of shells                            ...   1012
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2250
   # of shells in Aux-J                     ...    790
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 1012
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 820
Organizing shell pair data                  ... done (  2.2 sec)
Shell pair information
Total number of shell pairs                 ...    512578
Shell pairs after pre-screening             ...    215197
Total number of primitive shell pairs       ...    720882
Primitive shell pairs kept                  ...    256034
          la=0 lb=0:  56797 shell pairs
          la=1 lb=0:  61562 shell pairs
          la=1 lb=1:  16682 shell pairs
          la=2 lb=0:  32307 shell pairs
          la=2 lb=1:  18222 shell pairs
          la=2 lb=2:   4887 shell pairs
          la=3 lb=0:  12738 shell pairs
          la=3 lb=1:   7353 shell pairs
          la=3 lb=2:   3841 shell pairs
          la=3 lb=3:    808 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4431.170765789994 Eh

SHARK setup successfully completed in   7.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 299.4 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2250
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final054.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  310
 Basis Dimension        Dim             .... 2340
 Nuclear Repulsion      ENuc            ....   4431.1707657900 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.982e-06
Time for diagonalization                   ...    0.874 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.021 sec
Total time needed                          ...    1.932 sec

Time for model grid setup =    1.754 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    309.977664583
     EX              =   -268.437911800
     EC              =    -10.576418318
     EX+EC           =   -279.014330118
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.4 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   400594
Total number of batches                      ...     6439
Average number of points per batch           ...       62
Average number of grid points per atom       ...      638
Time for grid setup =    6.083 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                  ...    51002
Total number of batches                      ...     1036
Average number of points per batch           ...       49
Average number of grid points per atom       ...       81
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                  ...   111334
Total number of batches                      ...     1918
Average number of points per batch           ...       58
Average number of grid points per atom       ...      177
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                  ...   237905
Total number of batches                      ...     3893
Average number of points per batch           ...       61
Average number of grid points per atom       ...      379
UseSFitting                                  ... on

Time for X-Grid setup             =   11.015 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.193 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2466.0120511887   0.000000000000 1.71209522  0.00153748  0.3985584 0.7000
  1  -2467.4016008555  -1.389549666797 1.30880285  0.00113275  0.1533972 0.7000
                               ***Turning on DIIS***
  2  -2467.8447619769  -0.443161121483 0.71143483  0.00079601  0.0353518 0.0000
  3  -2468.6439474036  -0.799185426669 1.19033186  0.00099987  0.0900377 0.0000
  4  -2468.7944757308  -0.150528327210 0.28336079  0.00023778  0.0161044 0.0000
  5  -2468.7994056890  -0.004929958143 0.07663230  0.00006373  0.0055403 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  -2468.79973903  -0.0003333396  0.000223  0.000223  0.008237  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2468.79971873   0.0000202940  0.000084  0.000272  0.044734  0.000051
  8  -2468.79972079  -0.0000020532  0.000095  0.000107  0.010391  0.000012
  9  -2468.79972634  -0.0000055549  0.000019  0.000052  0.015031  0.000014
 10  -2468.79972645  -0.0000001091  0.000016  0.000013  0.002296  0.000002
 11  -2468.79972661  -0.0000001612  0.000003  0.000012  0.002748  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -54.580232398 Eh
New exchange energy                            =    -54.580283015 Eh
Exchange energy change after final integration =     -0.000050617 Eh
Total energy after final integration           =  -2468.799777233 Eh
Final COS-X integration done in                =    68.161 sec

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

Total Energy       :        -2468.79977723 Eh          -67179.45728 eV

Components:
Nuclear Repulsion  :         4431.17076579 Eh          120578.28662 eV
Electronic Energy  :        -6899.97054302 Eh         -187757.74389 eV
One Electron Energy:       -12340.73000239 Eh         -335808.33553 eV
Two Electron Energy:         5440.75945936 Eh          148050.59164 eV
Max COSX asymmetry :            0.00001192 Eh               0.00032 eV

Virial components:
Potential Energy   :        -4752.66443189 Eh         -129326.57403 eV
Kinetic Energy     :         2283.86465465 Eh           62147.11675 eV
Virial Ratio       :            2.08097464


DFT components:
N(Alpha)           :      155.000202082511 electrons
N(Beta)            :      155.000202082511 electrons
N(Total)           :      310.000404165021 electrons
E(X)               :     -217.375313899814 Eh       
E(C)               :      -12.554734061463 Eh       
E(XC)              :     -229.930047961277 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.4379e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.7732e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7606e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7648e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2901e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final054.orca.gbw) ****
             **** DENSITY final054.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final054.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final054.orca.gbw) ****
             **** DENSITY final054.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.176194      -521.8108 
   1   2.0000     -19.166615      -521.5501 
   2   2.0000     -19.161905      -521.4219 
   3   2.0000     -19.159163      -521.3473 
   4   2.0000     -19.158666      -521.3338 
   5   2.0000     -19.157356      -521.2982 
   6   2.0000     -19.152135      -521.1561 
   7   2.0000     -19.151969      -521.1516 
   8   2.0000     -19.150762      -521.1187 
   9   2.0000     -19.150727      -521.1178 
  10   2.0000     -19.148276      -521.0511 
  11   2.0000     -19.148192      -521.0488 
  12   2.0000     -19.147218      -521.0223 
  13   2.0000     -19.143414      -520.9188 
  14   2.0000     -19.138888      -520.7956 
  15   2.0000     -19.138007      -520.7716 
  16   2.0000     -19.137736      -520.7643 
  17   2.0000     -19.137172      -520.7489 
  18   2.0000     -19.136339      -520.7262 
  19   2.0000     -19.135068      -520.6917 
  20   2.0000     -19.134905      -520.6872 
  21   2.0000     -19.133270      -520.6427 
  22   2.0000     -19.127782      -520.4934 
  23   2.0000     -19.126868      -520.4685 
  24   2.0000     -19.123013      -520.3636 
  25   2.0000     -19.118407      -520.2383 
  26   2.0000     -19.116053      -520.1742 
  27   2.0000     -19.097490      -519.6691 
  28   2.0000     -10.227339      -278.3000 
  29   2.0000     -10.224109      -278.2122 
  30   2.0000     -10.175909      -276.9006 
  31   2.0000     -10.175751      -276.8963 
  32   2.0000      -1.066136       -29.0110 
  33   2.0000      -1.056066       -28.7370 
  34   2.0000      -1.051340       -28.6084 
  35   2.0000      -1.050751       -28.5924 
  36   2.0000      -1.046709       -28.4824 
  37   2.0000      -1.039360       -28.2824 
  38   2.0000      -1.035470       -28.1766 
  39   2.0000      -1.033170       -28.1140 
  40   2.0000      -1.032328       -28.0911 
  41   2.0000      -1.030173       -28.0324 
  42   2.0000      -1.029640       -28.0179 
  43   2.0000      -1.028602       -27.9897 
  44   2.0000      -1.027816       -27.9683 
  45   2.0000      -1.025668       -27.9098 
  46   2.0000      -1.024374       -27.8746 
  47   2.0000      -1.021187       -27.7879 
  48   2.0000      -1.021128       -27.7863 
  49   2.0000      -1.021098       -27.7855 
  50   2.0000      -1.019114       -27.7315 
  51   2.0000      -1.017742       -27.6942 
  52   2.0000      -1.012436       -27.5498 
  53   2.0000      -1.010654       -27.5013 
  54   2.0000      -1.009399       -27.4671 
  55   2.0000      -1.008770       -27.4500 
  56   2.0000      -1.008380       -27.4394 
  57   2.0000      -1.000163       -27.2158 
  58   2.0000      -0.997915       -27.1547 
  59   2.0000      -0.983179       -26.7537 
  60   2.0000      -0.799306       -21.7502 
  61   2.0000      -0.738117       -20.0852 
  62   2.0000      -0.643450       -17.5092 
  63   2.0000      -0.607658       -16.5352 
  64   2.0000      -0.583573       -15.8798 
  65   2.0000      -0.577440       -15.7129 
  66   2.0000      -0.574351       -15.6289 
  67   2.0000      -0.570944       -15.5362 
  68   2.0000      -0.564339       -15.3565 
  69   2.0000      -0.563116       -15.3232 
  70   2.0000      -0.561840       -15.2884 
  71   2.0000      -0.557717       -15.1762 
  72   2.0000      -0.557491       -15.1701 
  73   2.0000      -0.555947       -15.1281 
  74   2.0000      -0.554920       -15.1001 
  75   2.0000      -0.551039       -14.9945 
  76   2.0000      -0.546571       -14.8729 
  77   2.0000      -0.543869       -14.7994 
  78   2.0000      -0.542014       -14.7490 
  79   2.0000      -0.540935       -14.7196 
  80   2.0000      -0.539282       -14.6746 
  81   2.0000      -0.539047       -14.6682 
  82   2.0000      -0.536209       -14.5910 
  83   2.0000      -0.535108       -14.5610 
  84   2.0000      -0.534444       -14.5430 
  85   2.0000      -0.533700       -14.5227 
  86   2.0000      -0.531319       -14.4579 
  87   2.0000      -0.530993       -14.4491 
  88   2.0000      -0.528403       -14.3786 
  89   2.0000      -0.522960       -14.2305 
  90   2.0000      -0.510421       -13.8893 
  91   2.0000      -0.502428       -13.6718 
  92   2.0000      -0.483520       -13.1573 
  93   2.0000      -0.461748       -12.5648 
  94   2.0000      -0.461281       -12.5521 
  95   2.0000      -0.455012       -12.3815 
  96   2.0000      -0.448183       -12.1957 
  97   2.0000      -0.444528       -12.0962 
  98   2.0000      -0.443472       -12.0675 
  99   2.0000      -0.441282       -12.0079 
 100   2.0000      -0.433853       -11.8057 
 101   2.0000      -0.431335       -11.7372 
 102   2.0000      -0.424850       -11.5608 
 103   2.0000      -0.423674       -11.5288 
 104   2.0000      -0.422588       -11.4992 
 105   2.0000      -0.422212       -11.4890 
 106   2.0000      -0.414030       -11.2663 
 107   2.0000      -0.412903       -11.2357 
 108   2.0000      -0.409857       -11.1528 
 109   2.0000      -0.408854       -11.1255 
 110   2.0000      -0.407259       -11.0821 
 111   2.0000      -0.404462       -11.0060 
 112   2.0000      -0.404190       -10.9986 
 113   2.0000      -0.401431       -10.9235 
 114   2.0000      -0.397970       -10.8293 
 115   2.0000      -0.396088       -10.7781 
 116   2.0000      -0.392360       -10.6767 
 117   2.0000      -0.390014       -10.6128 
 118   2.0000      -0.388395       -10.5688 
 119   2.0000      -0.387994       -10.5578 
 120   2.0000      -0.377964       -10.2849 
 121   2.0000      -0.374342       -10.1864 
 122   2.0000      -0.370366       -10.0782 
 123   2.0000      -0.368040       -10.0149 
 124   2.0000      -0.367503       -10.0003 
 125   2.0000      -0.361585        -9.8392 
 126   2.0000      -0.355812        -9.6821 
 127   2.0000      -0.354991        -9.6598 
 128   2.0000      -0.350743        -9.5442 
 129   2.0000      -0.349967        -9.5231 
 130   2.0000      -0.348080        -9.4717 
 131   2.0000      -0.345652        -9.4057 
 132   2.0000      -0.343786        -9.3549 
 133   2.0000      -0.343406        -9.3446 
 134   2.0000      -0.342919        -9.3313 
 135   2.0000      -0.342341        -9.3156 
 136   2.0000      -0.341181        -9.2840 
 137   2.0000      -0.340488        -9.2652 
 138   2.0000      -0.338512        -9.2114 
 139   2.0000      -0.337834        -9.1929 
 140   2.0000      -0.335878        -9.1397 
 141   2.0000      -0.335155        -9.1200 
 142   2.0000      -0.333774        -9.0825 
 143   2.0000      -0.333374        -9.0716 
 144   2.0000      -0.330225        -8.9859 
 145   2.0000      -0.328350        -8.9349 
 146   2.0000      -0.324082        -8.8187 
 147   2.0000      -0.323599        -8.8056 
 148   2.0000      -0.319602        -8.6968 
 149   2.0000      -0.319157        -8.6847 
 150   2.0000      -0.312206        -8.4955 
 151   2.0000      -0.308009        -8.3814 
 152   2.0000      -0.299041        -8.1373 
 153   2.0000      -0.292921        -7.9708 
 154   2.0000      -0.286728        -7.8023 
 155   0.0000      -0.033251        -0.9048 
 156   0.0000      -0.022171        -0.6033 
 157   0.0000      -0.018665        -0.5079 
 158   0.0000      -0.012348        -0.3360 
 159   0.0000      -0.000094        -0.0026 
 160   0.0000       0.002973         0.0809 
 161   0.0000       0.007446         0.2026 
 162   0.0000       0.013516         0.3678 
 163   0.0000       0.017252         0.4694 
 164   0.0000       0.026714         0.7269 
 165   0.0000       0.029417         0.8005 
 166   0.0000       0.031570         0.8591 
 167   0.0000       0.037165         1.0113 
 168   0.0000       0.039282         1.0689 
 169   0.0000       0.039672         1.0795 
 170   0.0000       0.045397         1.2353 
 171   0.0000       0.049664         1.3514 
 172   0.0000       0.050710         1.3799 
 173   0.0000       0.056830         1.5464 
 174   0.0000       0.058025         1.5790 
 175   0.0000       0.060101         1.6354 
 176   0.0000       0.063945         1.7400 
 177   0.0000       0.066908         1.8207 
 178   0.0000       0.068094         1.8529 
 179   0.0000       0.071664         1.9501 
 180   0.0000       0.073393         1.9971 
 181   0.0000       0.077037         2.0963 
 182   0.0000       0.080592         2.1930 
 183   0.0000       0.082683         2.2499 
 184   0.0000       0.085587         2.3289 
 185   0.0000       0.088669         2.4128 
 186   0.0000       0.090165         2.4535 
 187   0.0000       0.092856         2.5267 
 188   0.0000       0.093934         2.5561 
 189   0.0000       0.097744         2.6598 
 190   0.0000       0.099324         2.7027 
 191   0.0000       0.102341         2.7849 
 192   0.0000       0.102477         2.7885 
 193   0.0000       0.105660         2.8751 
 194   0.0000       0.106585         2.9003 
 195   0.0000       0.110067         2.9951 
 196   0.0000       0.110465         3.0059 
 197   0.0000       0.112822         3.0700 
 198   0.0000       0.115257         3.1363 
 199   0.0000       0.117815         3.2059 
 200   0.0000       0.119641         3.2556 
 201   0.0000       0.120118         3.2686 
 202   0.0000       0.121143         3.2965 
 203   0.0000       0.122550         3.3348 
 204   0.0000       0.122990         3.3467 
 205   0.0000       0.124311         3.3827 
 206   0.0000       0.126965         3.4549 
 207   0.0000       0.129367         3.5203 
 208   0.0000       0.131863         3.5882 
 209   0.0000       0.132904         3.6165 
 210   0.0000       0.134016         3.6468 
 211   0.0000       0.137949         3.7538 
 212   0.0000       0.139683         3.8010 
 213   0.0000       0.140806         3.8315 
 214   0.0000       0.141647         3.8544 
 215   0.0000       0.143236         3.8977 
 216   0.0000       0.144859         3.9418 
 217   0.0000       0.145604         3.9621 
 218   0.0000       0.147242         4.0066 
 219   0.0000       0.147753         4.0206 
 220   0.0000       0.149338         4.0637 
 221   0.0000       0.151302         4.1171 
 222   0.0000       0.153467         4.1760 
 223   0.0000       0.154361         4.2004 
 224   0.0000       0.156012         4.2453 
 225   0.0000       0.156797         4.2667 
 226   0.0000       0.157943         4.2978 
 227   0.0000       0.160271         4.3612 
 228   0.0000       0.160668         4.3720 
 229   0.0000       0.163756         4.4560 
 230   0.0000       0.165671         4.5081 
 231   0.0000       0.167103         4.5471 
 232   0.0000       0.168783         4.5928 
 233   0.0000       0.168953         4.5975 
 234   0.0000       0.171106         4.6560 
 235   0.0000       0.171544         4.6679 
 236   0.0000       0.173917         4.7325 
 237   0.0000       0.175373         4.7721 
 238   0.0000       0.175765         4.7828 
 239   0.0000       0.178226         4.8498 
 240   0.0000       0.180935         4.9235 
 241   0.0000       0.182176         4.9573 
 242   0.0000       0.183717         4.9992 
 243   0.0000       0.185218         5.0400 
 244   0.0000       0.187858         5.1119 
 245   0.0000       0.188286         5.1235 
 246   0.0000       0.190263         5.1773 
 247   0.0000       0.191843         5.2203 
 248   0.0000       0.192994         5.2516 
 249   0.0000       0.195739         5.3263 
 250   0.0000       0.196284         5.3412 
 251   0.0000       0.199615         5.4318 
 252   0.0000       0.201192         5.4747 
 253   0.0000       0.201849         5.4926 
 254   0.0000       0.202654         5.5145 
 255   0.0000       0.204468         5.5639 
 256   0.0000       0.205268         5.5856 
 257   0.0000       0.206997         5.6327 
 258   0.0000       0.208433         5.6717 
 259   0.0000       0.209305         5.6955 
 260   0.0000       0.211930         5.7669 
 261   0.0000       0.213001         5.7960 
 262   0.0000       0.214495         5.8367 
 263   0.0000       0.214658         5.8411 
 264   0.0000       0.218029         5.9329 
 265   0.0000       0.218870         5.9558 
 266   0.0000       0.220200         5.9919 
 267   0.0000       0.221683         6.0323 
 268   0.0000       0.222266         6.0482 
 269   0.0000       0.224850         6.1185 
 270   0.0000       0.227563         6.1923 
 271   0.0000       0.229169         6.2360 
 272   0.0000       0.229551         6.2464 
 273   0.0000       0.230342         6.2679 
 274   0.0000       0.231979         6.3125 
 275   0.0000       0.235270         6.4020 
 276   0.0000       0.236131         6.4255 
 277   0.0000       0.239505         6.5173 
 278   0.0000       0.240520         6.5449 
 279   0.0000       0.242333         6.5942 
 280   0.0000       0.243960         6.6385 
 281   0.0000       0.246042         6.6951 
 282   0.0000       0.247315         6.7298 
 283   0.0000       0.250251         6.8097 
 284   0.0000       0.252764         6.8781 
 285   0.0000       0.254519         6.9258 
 286   0.0000       0.256103         6.9689 
 287   0.0000       0.257738         7.0134 
 288   0.0000       0.260673         7.0933 
 289   0.0000       0.262909         7.1541 
 290   0.0000       0.263020         7.1571 
 291   0.0000       0.264812         7.2059 
 292   0.0000       0.266068         7.2401 
 293   0.0000       0.267498         7.2790 
 294   0.0000       0.269213         7.3257 
 295   0.0000       0.272388         7.4121 
 296   0.0000       0.273445         7.4408 
 297   0.0000       0.277838         7.5604 
 298   0.0000       0.278991         7.5917 
 299   0.0000       0.280516         7.6332 
 300   0.0000       0.282157         7.6779 
 301   0.0000       0.285008         7.7554 
 302   0.0000       0.286521         7.7966 
 303   0.0000       0.287635         7.8270 
 304   0.0000       0.289238         7.8706 
 305   0.0000       0.290241         7.8978 
 306   0.0000       0.292473         7.9586 
 307   0.0000       0.293599         7.9892 
 308   0.0000       0.296841         8.0774 
 309   0.0000       0.298374         8.1192 
 310   0.0000       0.298894         8.1333 
 311   0.0000       0.300469         8.1762 
 312   0.0000       0.304537         8.2869 
 313   0.0000       0.306098         8.3294 
 314   0.0000       0.309256         8.4153 
 315   0.0000       0.310075         8.4376 
 316   0.0000       0.314794         8.5660 
 317   0.0000       0.316424         8.6103 
 318   0.0000       0.318644         8.6708 
 319   0.0000       0.319939         8.7060 
 320   0.0000       0.321751         8.7553 
 321   0.0000       0.323822         8.8116 
 322   0.0000       0.324778         8.8376 
 323   0.0000       0.327640         8.9155 
 324   0.0000       0.330353         8.9894 
 325   0.0000       0.334225         9.0947 
 326   0.0000       0.335222         9.1219 
 327   0.0000       0.339710         9.2440 
 328   0.0000       0.339937         9.2502 
 329   0.0000       0.342129         9.3098 
 330   0.0000       0.343896         9.3579 
 331   0.0000       0.346784         9.4365 
 332   0.0000       0.348866         9.4931 
 333   0.0000       0.353799         9.6274 
 334   0.0000       0.355795         9.6817 
 335   0.0000       0.358915         9.7666 
 336   0.0000       0.359766         9.7897 
 337   0.0000       0.362764         9.8713 
 338   0.0000       0.368559        10.0290 
 339   0.0000       0.372603        10.1390 
 340   0.0000       0.373424        10.1614 
 341   0.0000       0.378263        10.2931 
 342   0.0000       0.378836        10.3086 
 343   0.0000       0.381787        10.3890 
 344   0.0000       0.382770        10.4157 
 345   0.0000       0.384234        10.4555 
 346   0.0000       0.385383        10.4868 
 347   0.0000       0.389712        10.6046 
 348   0.0000       0.394163        10.7257 
 349   0.0000       0.399596        10.8736 
 350   0.0000       0.400308        10.8929 
 351   0.0000       0.402085        10.9413 
 352   0.0000       0.405556        11.0357 
 353   0.0000       0.408293        11.1102 
 354   0.0000       0.411081        11.1861 
 355   0.0000       0.411289        11.1917 
 356   0.0000       0.415168        11.2973 
 357   0.0000       0.419778        11.4227 
 358   0.0000       0.420818        11.4510 
 359   0.0000       0.422015        11.4836 
 360   0.0000       0.424759        11.5583 
 361   0.0000       0.427814        11.6414 
 362   0.0000       0.431096        11.7307 
 363   0.0000       0.432242        11.7619 
 364   0.0000       0.432650        11.7730 
 365   0.0000       0.435792        11.8585 
 366   0.0000       0.439756        11.9664 
 367   0.0000       0.441101        12.0030 
 368   0.0000       0.443027        12.0554 
 369   0.0000       0.445598        12.1253 
 370   0.0000       0.447740        12.1836 
 371   0.0000       0.450583        12.2610 
 372   0.0000       0.452670        12.3178 
 373   0.0000       0.453471        12.3396 
 374   0.0000       0.457331        12.4446 
 375   0.0000       0.459161        12.4944 
 376   0.0000       0.461536        12.5590 
 377   0.0000       0.464756        12.6466 
 378   0.0000       0.467086        12.7100 
 379   0.0000       0.468160        12.7393 
 380   0.0000       0.469649        12.7798 
 381   0.0000       0.473913        12.8958 
 382   0.0000       0.474580        12.9140 
 383   0.0000       0.476893        12.9769 
 384   0.0000       0.479239        13.0407 
 385   0.0000       0.480205        13.0670 
 386   0.0000       0.481731        13.1086 
 387   0.0000       0.484369        13.1803 
 388   0.0000       0.486424        13.2363 
 389   0.0000       0.488880        13.3031 
 390   0.0000       0.490597        13.3498 
 391   0.0000       0.492370        13.3981 
 392   0.0000       0.494123        13.4458 
 393   0.0000       0.496302        13.5051 
 394   0.0000       0.499651        13.5962 
 395   0.0000       0.500757        13.6263 
 396   0.0000       0.501130        13.6364 
 397   0.0000       0.505658        13.7597 
 398   0.0000       0.506237        13.7754 
 399   0.0000       0.509099        13.8533 
 400   0.0000       0.511815        13.9272 
 401   0.0000       0.512905        13.9568 
 402   0.0000       0.516798        14.0628 
 403   0.0000       0.517759        14.0890 
 404   0.0000       0.518881        14.1195 
 405   0.0000       0.520082        14.1522 
 406   0.0000       0.522403        14.2153 
 407   0.0000       0.524718        14.2783 
 408   0.0000       0.527832        14.3630 
 409   0.0000       0.529720        14.4144 
 410   0.0000       0.530465        14.4347 
 411   0.0000       0.532152        14.4806 
 412   0.0000       0.534261        14.5380 
 413   0.0000       0.535842        14.5810 
 414   0.0000       0.536663        14.6033 
 415   0.0000       0.541436        14.7332 
 416   0.0000       0.542384        14.7590 
 417   0.0000       0.543437        14.7877 
 418   0.0000       0.544583        14.8189 
 419   0.0000       0.546965        14.8837 
 420   0.0000       0.548536        14.9264 
 421   0.0000       0.551411        15.0047 
 422   0.0000       0.552366        15.0306 
 423   0.0000       0.553131        15.0514 
 424   0.0000       0.555183        15.1073 
 425   0.0000       0.556156        15.1338 
 426   0.0000       0.558076        15.1860 
 427   0.0000       0.558365        15.1939 
 428   0.0000       0.560600        15.2547 
 429   0.0000       0.561236        15.2720 
 430   0.0000       0.563045        15.3212 
 431   0.0000       0.565275        15.3819 
 432   0.0000       0.567713        15.4483 
 433   0.0000       0.569040        15.4844 
 434   0.0000       0.571873        15.5615 
 435   0.0000       0.573888        15.6163 
 436   0.0000       0.575165        15.6510 
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 1266   0.0000       2.930665        79.7474 
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 1322   0.0000       3.390616        92.2633 
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 1324   0.0000       3.393570        92.3437 
 1325   0.0000       3.401665        92.5640 
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 1330   0.0000       3.417079        92.9834 
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 1335   0.0000       3.434709        93.4632 
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 1338   0.0000       3.443878        93.7127 
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 1358   0.0000       3.505065        95.3777 
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 1387   0.0000       3.607051        98.1528 
 1388   0.0000       3.608384        98.1891 
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 1398   0.0000       3.637775        98.9889 
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 1400   0.0000       3.645496        99.1990 
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 1407   0.0000       3.663030        99.6761 
 1408   0.0000       3.669388        99.8491 
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 1414   0.0000       3.686415       100.3124 
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 1447   0.0000       3.791656       103.1762 
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 1507   0.0000       3.962727       107.8313 
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 1522   0.0000       3.996707       108.7559 
 1523   0.0000       3.998604       108.8075 
 1524   0.0000       4.000819       108.8678 
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 1527   0.0000       4.005412       108.9928 
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 1536   0.0000       4.024730       109.5185 
 1537   0.0000       4.027190       109.5854 
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 1542   0.0000       4.041508       109.9750 
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 1547   0.0000       4.052577       110.2762 
 1548   0.0000       4.053807       110.3097 
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 1556   0.0000       4.072906       110.8294 
 1557   0.0000       4.073996       110.8591 
 1558   0.0000       4.077613       110.9575 
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 1566   0.0000       4.096145       111.4618 
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 1576   0.0000       4.121778       112.1593 
 1577   0.0000       4.125079       112.2491 
 1578   0.0000       4.129445       112.3679 
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 1686   0.0000       4.552268       123.8735 
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 1705   0.0000       4.668152       127.0269 
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 1717   0.0000       4.717278       128.3637 
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 1720   0.0000       4.725673       128.5921 
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 1729   0.0000       4.753743       129.3559 
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 1738   0.0000       4.777615       130.0055 
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 1747   0.0000       4.809274       130.8670 
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 1752   0.0000       4.820732       131.1788 
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 1756   0.0000       4.835488       131.5803 
 1757   0.0000       4.837705       131.6407 
 1758   0.0000       4.839096       131.6785 
 1759   0.0000       4.841353       131.7399 
 1760   0.0000       4.843588       131.8007 
 1761   0.0000       4.848531       131.9352 
 1762   0.0000       4.850030       131.9760 
 1763   0.0000       4.852881       132.0536 
 1764   0.0000       4.855399       132.1221 
 1765   0.0000       4.858519       132.2070 
 1766   0.0000       4.860857       132.2707 
 1767   0.0000       4.866367       132.4206 
 1768   0.0000       4.870671       132.5377 
 1769   0.0000       4.875507       132.6693 
 1770   0.0000       4.876133       132.6863 
 1771   0.0000       4.880423       132.8030 
 1772   0.0000       4.883268       132.8805 
 1773   0.0000       4.884853       132.9236 
 1774   0.0000       4.888136       133.0129 
 1775   0.0000       4.891149       133.0949 
 1776   0.0000       4.895839       133.2225 
 1777   0.0000       4.901323       133.3718 
 1778   0.0000       4.902978       133.4168 
 1779   0.0000       4.909583       133.5966 
 1780   0.0000       4.910870       133.6316 
 1781   0.0000       4.912890       133.6865 
 1782   0.0000       4.917609       133.8150 
 1783   0.0000       4.919553       133.8678 
 1784   0.0000       4.923318       133.9703 
 1785   0.0000       4.927600       134.0868 
 1786   0.0000       4.929764       134.1457 
 1787   0.0000       4.935173       134.2929 
 1788   0.0000       4.942130       134.4822 
 1789   0.0000       4.944617       134.5499 
 1790   0.0000       4.945651       134.5780 
 1791   0.0000       4.954698       134.8242 
 1792   0.0000       4.956767       134.8805 
 1793   0.0000       4.959736       134.9613 
 1794   0.0000       4.964804       135.0992 
 1795   0.0000       4.967490       135.1723 
 1796   0.0000       4.971667       135.2859 
 1797   0.0000       4.974032       135.3503 
 1798   0.0000       4.982794       135.5887 
 1799   0.0000       4.983739       135.6144 
 1800   0.0000       4.986697       135.6949 
 1801   0.0000       4.990059       135.7864 
 1802   0.0000       4.992520       135.8534 
 1803   0.0000       4.994744       135.9139 
 1804   0.0000       5.000889       136.0811 
 1805   0.0000       5.005606       136.2095 
 1806   0.0000       5.008467       136.2873 
 1807   0.0000       5.011378       136.3665 
 1808   0.0000       5.013952       136.4366 
 1809   0.0000       5.021164       136.6328 
 1810   0.0000       5.023626       136.6998 
 1811   0.0000       5.026735       136.7844 
 1812   0.0000       5.034181       136.9870 
 1813   0.0000       5.034648       136.9997 
 1814   0.0000       5.047238       137.3423 
 1815   0.0000       5.049044       137.3915 
 1816   0.0000       5.050135       137.4212 
 1817   0.0000       5.059802       137.6842 
 1818   0.0000       5.064609       137.8150 
 1819   0.0000       5.066548       137.8678 
 1820   0.0000       5.073759       138.0640 
 1821   0.0000       5.077803       138.1740 
 1822   0.0000       5.083878       138.3394 
 1823   0.0000       5.087408       138.4354 
 1824   0.0000       5.093134       138.5912 
 1825   0.0000       5.094576       138.6305 
 1826   0.0000       5.100271       138.7854 
 1827   0.0000       5.102347       138.8419 
 1828   0.0000       5.103759       138.8803 
 1829   0.0000       5.111772       139.0984 
 1830   0.0000       5.115448       139.1984 
 1831   0.0000       5.121061       139.3512 
 1832   0.0000       5.125235       139.4647 
 1833   0.0000       5.125630       139.4755 
 1834   0.0000       5.134021       139.7038 
 1835   0.0000       5.138575       139.8277 
 1836   0.0000       5.143737       139.9682 
 1837   0.0000       5.152264       140.2002 
 1838   0.0000       5.158030       140.3571 
 1839   0.0000       5.164948       140.5454 
 1840   0.0000       5.173321       140.7732 
 1841   0.0000       5.177650       140.8910 
 1842   0.0000       5.187108       141.1484 
 1843   0.0000       5.188634       141.1899 
 1844   0.0000       5.200877       141.5231 
 1845   0.0000       5.208058       141.7185 
 1846   0.0000       5.210115       141.7744 
 1847   0.0000       5.218731       142.0089 
 1848   0.0000       5.221391       142.0813 
 1849   0.0000       5.230747       142.3359 
 1850   0.0000       5.231167       142.3473 
 1851   0.0000       5.235794       142.4732 
 1852   0.0000       5.238301       142.5414 
 1853   0.0000       5.242285       142.6498 
 1854   0.0000       5.247685       142.7968 
 1855   0.0000       5.252447       142.9264 
 1856   0.0000       5.262413       143.1975 
 1857   0.0000       5.267256       143.3293 
 1858   0.0000       5.272110       143.4614 
 1859   0.0000       5.274601       143.5292 
 1860   0.0000       5.280652       143.6938 
 1861   0.0000       5.286949       143.8652 
 1862   0.0000       5.295301       144.0925 
 1863   0.0000       5.300862       144.2438 
 1864   0.0000       5.303971       144.3284 
 1865   0.0000       5.311213       144.5255 
 1866   0.0000       5.320616       144.7813 
 1867   0.0000       5.328168       144.9868 
 1868   0.0000       5.334082       145.1478 
 1869   0.0000       5.335145       145.1767 
 1870   0.0000       5.342405       145.3742 
 1871   0.0000       5.346488       145.4853 
 1872   0.0000       5.354373       145.6999 
 1873   0.0000       5.367524       146.0577 
 1874   0.0000       5.375365       146.2711 
 1875   0.0000       5.384415       146.5174 
 1876   0.0000       5.388862       146.6384 
 1877   0.0000       5.396732       146.8525 
 1878   0.0000       5.402535       147.0104 
 1879   0.0000       5.407993       147.1590 
 1880   0.0000       5.409710       147.2057 
 1881   0.0000       5.415263       147.3568 
 1882   0.0000       5.420647       147.5033 
 1883   0.0000       5.448097       148.2503 
 1884   0.0000       5.458254       148.5267 
 1885   0.0000       5.475486       148.9956 
 1886   0.0000       5.482996       149.1999 
 1887   0.0000       5.499792       149.6570 
 1888   0.0000       5.504273       149.7789 
 1889   0.0000       5.523604       150.3049 
 1890   0.0000       5.527309       150.4057 
 1891   0.0000       5.534381       150.5982 
 1892   0.0000       5.554987       151.1589 
 1893   0.0000       5.569192       151.5454 
 1894   0.0000       5.594390       152.2311 
 1895   0.0000       5.602778       152.4593 
 1896   0.0000       5.607703       152.5934 
 1897   0.0000       5.622223       152.9885 
 1898   0.0000       5.634034       153.3099 
 1899   0.0000       5.649390       153.7277 
 1900   0.0000       5.655213       153.8862 
 1901   0.0000       5.663510       154.1119 
 1902   0.0000       5.683606       154.6588 
 1903   0.0000       5.687409       154.7623 
 1904   0.0000       5.693698       154.9334 
 1905   0.0000       5.706869       155.2918 
 1906   0.0000       5.712690       155.4502 
 1907   0.0000       5.720274       155.6566 
 1908   0.0000       5.721004       155.6764 
 1909   0.0000       5.736301       156.0927 
 1910   0.0000       5.739445       156.1782 
 1911   0.0000       5.741357       156.2303 
 1912   0.0000       5.753822       156.5694 
 1913   0.0000       5.757996       156.6830 
 1914   0.0000       5.763083       156.8215 
 1915   0.0000       5.766135       156.9045 
 1916   0.0000       5.768373       156.9654 
 1917   0.0000       5.773962       157.1175 
 1918   0.0000       5.782077       157.3383 
 1919   0.0000       5.792625       157.6253 
 1920   0.0000       5.798357       157.7813 
 1921   0.0000       5.804533       157.9494 
 1922   0.0000       5.811734       158.1453 
 1923   0.0000       5.815884       158.2582 
 1924   0.0000       5.823942       158.4775 
 1925   0.0000       5.844506       159.0371 
 1926   0.0000       5.854073       159.2974 
 1927   0.0000       5.887001       160.1934 
 1928   0.0000       5.892674       160.3478 
 1929   0.0000       5.914512       160.9420 
 1930   0.0000       5.922875       161.1696 
 1931   0.0000       5.944899       161.7689 
 1932   0.0000       5.959322       162.1614 
 1933   0.0000       5.961431       162.2188 
 1934   0.0000       5.968014       162.3979 
 1935   0.0000       5.973532       162.5481 
 1936   0.0000       5.975028       162.5888 
 1937   0.0000       5.980234       162.7304 
 1938   0.0000       5.989594       162.9851 
 1939   0.0000       5.996401       163.1704 
 1940   0.0000       6.003686       163.3686 
 1941   0.0000       6.005688       163.4231 
 1942   0.0000       6.008990       163.5129 
 1943   0.0000       6.011812       163.5897 
 1944   0.0000       6.014463       163.6619 
 1945   0.0000       6.015871       163.7002 
 1946   0.0000       6.018464       163.7707 
 1947   0.0000       6.021405       163.8508 
 1948   0.0000       6.024562       163.9367 
 1949   0.0000       6.027887       164.0272 
 1950   0.0000       6.029520       164.0716 
 1951   0.0000       6.031473       164.1247 
 1952   0.0000       6.033381       164.1766 
 1953   0.0000       6.041749       164.4043 
 1954   0.0000       6.046643       164.5375 
 1955   0.0000       6.053549       164.7254 
 1956   0.0000       6.055369       164.7750 
 1957   0.0000       6.061294       164.9362 
 1958   0.0000       6.065004       165.0371 
 1959   0.0000       6.067924       165.1166 
 1960   0.0000       6.074632       165.2992 
 1961   0.0000       6.080398       165.4561 
 1962   0.0000       6.083841       165.5497 
 1963   0.0000       6.085767       165.6021 
 1964   0.0000       6.092928       165.7970 
 1965   0.0000       6.095202       165.8589 
 1966   0.0000       6.104175       166.1030 
 1967   0.0000       6.111997       166.3159 
 1968   0.0000       6.121596       166.5771 
 1969   0.0000       6.123171       166.6199 
 1970   0.0000       6.130186       166.8108 
 1971   0.0000       6.140517       167.0920 
 1972   0.0000       6.146552       167.2562 
 1973   0.0000       6.150342       167.3593 
 1974   0.0000       6.152327       167.4133 
 1975   0.0000       6.168457       167.8523 
 1976   0.0000       6.190650       168.4562 
 1977   0.0000       6.192365       168.5028 
 1978   0.0000       6.196053       168.6032 
 1979   0.0000       6.204249       168.8262 
 1980   0.0000       6.210132       168.9863 
 1981   0.0000       6.222503       169.3229 
 1982   0.0000       6.224488       169.3769 
 1983   0.0000       6.228082       169.4747 
 1984   0.0000       6.228984       169.4993 
 1985   0.0000       6.240698       169.8180 
 1986   0.0000       6.245732       169.9550 
 1987   0.0000       6.248854       170.0400 
 1988   0.0000       6.267885       170.5578 
 1989   0.0000       6.272208       170.6755 
 1990   0.0000       6.283330       170.9781 
 1991   0.0000       6.290039       171.1607 
 1992   0.0000       6.304681       171.5591 
 1993   0.0000       6.308246       171.6561 
 1994   0.0000       6.315792       171.8614 
 1995   0.0000       6.323740       172.0777 
 1996   0.0000       6.326300       172.1474 
 1997   0.0000       6.335532       172.3986 
 1998   0.0000       6.336162       172.4157 
 1999   0.0000       6.339154       172.4972 
 2000   0.0000       6.346174       172.6882 
 2001   0.0000       6.351740       172.8396 
 2002   0.0000       6.354471       172.9139 
 2003   0.0000       6.359837       173.0600 
 2004   0.0000       6.361613       173.1083 
 2005   0.0000       6.368371       173.2922 
 2006   0.0000       6.369638       173.3267 
 2007   0.0000       6.379446       173.5936 
 2008   0.0000       6.384901       173.7420 
 2009   0.0000       6.391202       173.9135 
 2010   0.0000       6.398029       174.0992 
 2011   0.0000       6.404161       174.2661 
 2012   0.0000       6.407885       174.3674 
 2013   0.0000       6.419055       174.6714 
 2014   0.0000       6.422588       174.7675 
 2015   0.0000       6.424708       174.8252 
 2016   0.0000       6.435425       175.1168 
 2017   0.0000       6.442457       175.3082 
 2018   0.0000       6.458493       175.7445 
 2019   0.0000       6.469041       176.0316 
 2020   0.0000       6.475873       176.2175 
 2021   0.0000       6.483154       176.4156 
 2022   0.0000       6.497352       176.8019 
 2023   0.0000       6.505738       177.0301 
 2024   0.0000       6.512881       177.2245 
 2025   0.0000       6.518513       177.3777 
 2026   0.0000       6.523240       177.5064 
 2027   0.0000       6.528791       177.6574 
 2028   0.0000       6.529980       177.6898 
 2029   0.0000       6.540496       177.9759 
 2030   0.0000       6.541090       177.9921 
 2031   0.0000       6.554252       178.3503 
 2032   0.0000       6.557631       178.4422 
 2033   0.0000       6.565187       178.6478 
 2034   0.0000       6.569165       178.7561 
 2035   0.0000       6.572015       178.8336 
 2036   0.0000       6.574331       178.8966 
 2037   0.0000       6.576596       178.9583 
 2038   0.0000       6.579701       179.0428 
 2039   0.0000       6.583502       179.1462 
 2040   0.0000       6.588097       179.2712 
 2041   0.0000       6.590311       179.3315 
 2042   0.0000       6.591869       179.3739 
 2043   0.0000       6.594780       179.4531 
 2044   0.0000       6.598585       179.5566 
 2045   0.0000       6.599600       179.5842 
 2046   0.0000       6.607562       179.8009 
 2047   0.0000       6.608646       179.8304 
 2048   0.0000       6.611376       179.9047 
 2049   0.0000       6.613402       179.9598 
 2050   0.0000       6.614057       179.9776 
 2051   0.0000       6.619451       180.1244 
 2052   0.0000       6.621821       180.1889 
 2053   0.0000       6.623027       180.2217 
 2054   0.0000       6.627677       180.3483 
 2055   0.0000       6.630154       180.4157 
 2056   0.0000       6.633880       180.5171 
 2057   0.0000       6.637596       180.6182 
 2058   0.0000       6.638211       180.6349 
 2059   0.0000       6.639779       180.6776 
 2060   0.0000       6.642093       180.7405 
 2061   0.0000       6.644427       180.8041 
 2062   0.0000       6.647367       180.8840 
 2063   0.0000       6.647564       180.8894 
 2064   0.0000       6.649532       180.9430 
 2065   0.0000       6.651641       181.0004 
 2066   0.0000       6.653054       181.0388 
 2067   0.0000       6.655111       181.0948 
 2068   0.0000       6.657784       181.1675 
 2069   0.0000       6.660942       181.2535 
 2070   0.0000       6.663931       181.3348 
 2071   0.0000       6.664225       181.3428 
 2072   0.0000       6.666855       181.4143 
 2073   0.0000       6.668731       181.4654 
 2074   0.0000       6.673300       181.5897 
 2075   0.0000       6.676493       181.6766 
 2076   0.0000       6.678774       181.7387 
 2077   0.0000       6.679227       181.7510 
 2078   0.0000       6.682766       181.8473 
 2079   0.0000       6.684829       181.9035 
 2080   0.0000       6.685302       181.9163 
 2081   0.0000       6.691435       182.0832 
 2082   0.0000       6.692431       182.1103 
 2083   0.0000       6.694178       182.1578 
 2084   0.0000       6.696833       182.2301 
 2085   0.0000       6.698363       182.2717 
 2086   0.0000       6.700106       182.3191 
 2087   0.0000       6.703504       182.4116 
 2088   0.0000       6.704444       182.4372 
 2089   0.0000       6.704968       182.4515 
 2090   0.0000       6.707603       182.5232 
 2091   0.0000       6.707748       182.5271 
 2092   0.0000       6.710439       182.6003 
 2093   0.0000       6.713324       182.6788 
 2094   0.0000       6.715163       182.7289 
 2095   0.0000       6.717392       182.7895 
 2096   0.0000       6.719299       182.8414 
 2097   0.0000       6.723201       182.9476 
 2098   0.0000       6.724954       182.9953 
 2099   0.0000       6.727519       183.0651 
 2100   0.0000       6.727912       183.0758 
 2101   0.0000       6.732568       183.2025 
 2102   0.0000       6.734806       183.2634 
 2103   0.0000       6.737382       183.3335 
 2104   0.0000       6.738520       183.3645 
 2105   0.0000       6.738935       183.3757 
 2106   0.0000       6.742775       183.4802 
 2107   0.0000       6.746176       183.5728 
 2108   0.0000       6.747370       183.6053 
 2109   0.0000       6.749228       183.6558 
 2110   0.0000       6.753779       183.7797 
 2111   0.0000       6.756953       183.8660 
 2112   0.0000       6.757413       183.8785 
 2113   0.0000       6.760585       183.9649 
 2114   0.0000       6.761967       184.0025 
 2115   0.0000       6.768590       184.1827 
 2116   0.0000       6.769680       184.2123 
 2117   0.0000       6.770402       184.2320 
 2118   0.0000       6.774084       184.3322 
 2119   0.0000       6.778177       184.4436 
 2120   0.0000       6.781056       184.5219 
 2121   0.0000       6.783681       184.5933 
 2122   0.0000       6.787380       184.6940 
 2123   0.0000       6.788034       184.7118 
 2124   0.0000       6.791788       184.8140 
 2125   0.0000       6.793625       184.8639 
 2126   0.0000       6.794456       184.8865 
 2127   0.0000       6.798982       185.0097 
 2128   0.0000       6.801855       185.0879 
 2129   0.0000       6.802528       185.1062 
 2130   0.0000       6.808405       185.2661 
 2131   0.0000       6.809478       185.2953 
 2132   0.0000       6.816541       185.4875 
 2133   0.0000       6.817875       185.5238 
 2134   0.0000       6.820175       185.5864 
 2135   0.0000       6.822644       185.6536 
 2136   0.0000       6.823962       185.6895 
 2137   0.0000       6.825920       185.7427 
 2138   0.0000       6.825951       185.7436 
 2139   0.0000       6.832067       185.9100 
 2140   0.0000       6.833450       185.9476 
 2141   0.0000       6.834853       185.9858 
 2142   0.0000       6.838248       186.0782 
 2143   0.0000       6.840709       186.1452 
 2144   0.0000       6.842572       186.1958 
 2145   0.0000       6.844075       186.2367 
 2146   0.0000       6.847959       186.3425 
 2147   0.0000       6.849153       186.3749 
 2148   0.0000       6.856159       186.5656 
 2149   0.0000       6.858849       186.6388 
 2150   0.0000       6.864489       186.7922 
 2151   0.0000       6.867244       186.8672 
 2152   0.0000       6.871320       186.9781 
 2153   0.0000       6.872072       186.9986 
 2154   0.0000       6.874257       187.0581 
 2155   0.0000       6.874492       187.0644 
 2156   0.0000       6.876504       187.1192 
 2157   0.0000       6.879359       187.1969 
 2158   0.0000       6.884798       187.3449 
 2159   0.0000       6.886365       187.3875 
 2160   0.0000       6.889154       187.4634 
 2161   0.0000       6.891855       187.5369 
 2162   0.0000       6.894636       187.6126 
 2163   0.0000       6.899205       187.7369 
 2164   0.0000       6.899918       187.7563 
 2165   0.0000       6.908292       187.9842 
 2166   0.0000       6.911923       188.0830 
 2167   0.0000       6.914295       188.1475 
 2168   0.0000       6.917649       188.2388 
 2169   0.0000       6.922023       188.3578 
 2170   0.0000       6.932914       188.6542 
 2171   0.0000       6.939036       188.8208 
 2172   0.0000       6.942703       188.9205 
 2173   0.0000       6.946740       189.0304 
 2174   0.0000       6.949192       189.0971 
 2175   0.0000       6.956518       189.2965 
 2176   0.0000       6.958961       189.3630 
 2177   0.0000       6.961690       189.4372 
 2178   0.0000       6.964862       189.5235 
 2179   0.0000       6.967348       189.5912 
 2180   0.0000       6.969491       189.6495 
 2181   0.0000       6.976781       189.8479 
 2182   0.0000       6.983059       190.0187 
 2183   0.0000       6.987654       190.1437 
 2184   0.0000       6.997373       190.4082 
 2185   0.0000       7.001233       190.5132 
 2186   0.0000       7.006503       190.6566 
 2187   0.0000       7.013307       190.8418 
 2188   0.0000       7.023197       191.1109 
 2189   0.0000       7.027936       191.2399 
 2190   0.0000       7.032981       191.3771 
 2191   0.0000       7.038353       191.5233 
 2192   0.0000       7.045978       191.7308 
 2193   0.0000       7.050653       191.8580 
 2194   0.0000       7.054765       191.9699 
 2195   0.0000       7.060360       192.1222 
 2196   0.0000       7.074055       192.4948 
 2197   0.0000       7.076502       192.5614 
 2198   0.0000       7.085231       192.7989 
 2199   0.0000       7.100388       193.2114 
 2200   0.0000       7.103270       193.2898 
 2201   0.0000       7.110995       193.5000 
 2202   0.0000       7.119126       193.7213 
 2203   0.0000       7.121435       193.7841 
 2204   0.0000       7.142930       194.3690 
 2205   0.0000       7.148464       194.5196 
 2206   0.0000       7.152761       194.6365 
 2207   0.0000       7.161602       194.8771 
 2208   0.0000       7.168383       195.0616 
 2209   0.0000       7.175152       195.2458 
 2210   0.0000       7.182106       195.4351 
 2211   0.0000       7.184183       195.4916 
 2212   0.0000       7.197243       195.8469 
 2213   0.0000       7.206585       196.1012 
 2214   0.0000       7.210527       196.2084 
 2215   0.0000       7.226565       196.6448 
 2216   0.0000       7.238463       196.9686 
 2217   0.0000       7.248619       197.2449 
 2218   0.0000       7.255299       197.4267 
 2219   0.0000       7.260844       197.5776 
 2220   0.0000       7.275783       197.9841 
 2221   0.0000       7.279668       198.0898 
 2222   0.0000       7.281838       198.1489 
 2223   0.0000       7.286343       198.2715 
 2224   0.0000       7.305403       198.7901 
 2225   0.0000       7.309194       198.8933 
 2226   0.0000       7.318678       199.1514 
 2227   0.0000       7.325118       199.3266 
 2228   0.0000       7.326506       199.3644 
 2229   0.0000       7.329564       199.4476 
 2230   0.0000       7.333551       199.5561 
 2231   0.0000       7.338940       199.7027 
 2232   0.0000       7.341380       199.7691 
 2233   0.0000       7.344840       199.8633 
 2234   0.0000       7.346712       199.9142 
 2235   0.0000       7.350997       200.0308 
 2236   0.0000       7.354663       200.1305 
 2237   0.0000       7.362050       200.3316 
 2238   0.0000       7.365213       200.4176 
 2239   0.0000       7.367381       200.4766 
 2240   0.0000       7.375118       200.6872 
 2241   0.0000       7.385658       200.9740 
 2242   0.0000       7.393995       201.2008 
 2243   0.0000       7.397934       201.3080 
 2244   0.0000       7.402220       201.4246 
 2245   0.0000       7.411845       201.6865 
 2246   0.0000       7.419237       201.8877 
 2247   0.0000       7.424497       202.0308 
 2248   0.0000       7.430361       202.1904 
 2249   0.0000       7.432495       202.2485 
 2250   0.0000       7.435620       202.3335 
 2251   0.0000       7.448767       202.6913 
 2252   0.0000       7.452629       202.7963 
 2253   0.0000       7.460080       202.9991 
 2254   0.0000       7.467507       203.2012 
 2255   0.0000       7.472731       203.3434 
 2256   0.0000       7.476495       203.4458 
 2257   0.0000       7.481420       203.5798 
 2258   0.0000       7.486951       203.7303 
 2259   0.0000       7.488721       203.7785 
 2260   0.0000       7.492907       203.8924 
 2261   0.0000       7.507924       204.3010 
 2262   0.0000       7.514492       204.4797 
 2263   0.0000       7.530393       204.9124 
 2264   0.0000       7.533771       205.0043 
 2265   0.0000       7.543686       205.2741 
 2266   0.0000       7.569665       205.9810 
 2267   0.0000       7.573506       206.0856 
 2268   0.0000       7.579549       206.2500 
 2269   0.0000       7.591816       206.5838 
 2270   0.0000       7.598209       206.7578 
 2271   0.0000       7.603810       206.9102 
 2272   0.0000       7.640924       207.9201 
 2273   0.0000       7.647367       208.0954 
 2274   0.0000       7.656719       208.3499 
 2275   0.0000       7.690162       209.2599 
 2276   0.0000       7.702776       209.6032 
 2277   0.0000       7.742876       210.6944 
 2278   0.0000       7.761104       211.1904 
 2279   0.0000       7.765107       211.2993 
 2280   0.0000       8.035654       218.6613 
 2281   0.0000       8.039773       218.7734 
 2282   0.0000       8.046165       218.9473 
 2283   0.0000       8.105673       220.5666 
 2284   0.0000       8.107339       220.6119 
 2285   0.0000       8.114561       220.8084 
 2286   0.0000       8.134433       221.3492 
 2287   0.0000       8.142460       221.5676 
 2288   0.0000       8.168230       222.2688 
 2289   0.0000       8.181876       222.6402 
 2290   0.0000       8.198959       223.1050 
 2291   0.0000       8.206018       223.2971 
 2292   0.0000       8.214149       223.5184 
 2293   0.0000       8.233605       224.0478 
 2294   0.0000       8.236037       224.1140 
 2295   0.0000       8.243399       224.3143 
 2296   0.0000       8.249508       224.4805 
 2297   0.0000       8.250447       224.5061 
 2298   0.0000       8.275497       225.1877 
 2299   0.0000       8.287681       225.5193 
 2300   0.0000       8.300845       225.8775 
 2301   0.0000       8.306153       226.0219 
 2302   0.0000       8.319082       226.3737 
 2303   0.0000       8.325524       226.5490 
 2304   0.0000       8.357501       227.4192 
 2305   0.0000       8.371938       227.8120 
 2306   0.0000       8.467303       230.4070 
 2307   0.0000       8.483541       230.8489 
 2308   0.0000      12.956743       352.5709 
 2309   0.0000      13.018928       354.2630 
 2310   0.0000      13.115746       356.8976 
 2311   0.0000      13.153876       357.9352 
 2312   0.0000      13.437529       365.6537 
 2313   0.0000      13.472737       366.6118 
 2314   0.0000      13.640444       371.1753 
 2315   0.0000      13.701672       372.8414 
 2316   0.0000      13.709252       373.0477 
 2317   0.0000      13.737861       373.8262 
 2318   0.0000      13.807112       375.7106 
 2319   0.0000      13.864808       377.2806 
 2320   0.0000      13.904606       378.3636 
 2321   0.0000      13.953354       379.6901 
 2322   0.0000      13.965263       380.0141 
 2323   0.0000      13.986299       380.5866 
 2324   0.0000      14.100292       383.6885 
 2325   0.0000      14.122866       384.3027 
 2326   0.0000      14.321012       389.6946 
 2327   0.0000      14.682011       399.5178 
 2328   0.0000      14.772523       401.9808 
 2329   0.0000      14.867216       404.5575 
 2330   0.0000      14.966564       407.2609 
 2331   0.0000      15.071044       410.1040 
 2332   0.0000      15.110974       411.1905 
 2333   0.0000      15.254839       415.1053 
 2334   0.0000      15.384121       418.6232 
 2335   0.0000      15.653248       425.9465 
 2336   0.0000      15.885266       432.2601 
 2337   0.0000      16.201660       440.8696 
 2338   0.0000      16.331608       444.4057 
 2339   0.0000      16.878148       459.2778 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.641941
   1 H :    0.242010
   2 H :    0.181706
   3 C :    0.191995
   4 H :    0.197610
   5 H :    0.117623
   6 C :   -0.135995
   7 H :    0.174232
   8 H :    0.167474
   9 C :   -0.270698
  10 H :    0.149453
  11 H :    0.233778
  12 O :   -0.508144
  13 H :    0.206015
  14 O :   -0.454679
  15 H :    0.156823
  16 O :   -0.567056
  17 H :    0.289824
  18 H :    0.252484
  19 O :   -0.510862
  20 H :    0.361398
  21 H :    0.183874
  22 O :   -0.651187
  23 H :    0.321598
  24 H :    0.294957
  25 O :   -0.454966
  26 H :    0.241995
  27 H :    0.213353
  28 O :   -0.550076
  29 H :    0.197371
  30 H :    0.276266
  31 O :   -0.573451
  32 H :    0.251805
  33 H :    0.300925
  34 O :   -0.524579
  35 H :    0.339113
  36 H :    0.231103
  37 O :   -0.593202
  38 H :    0.294995
  39 H :    0.294252
  40 O :   -0.568314
  41 H :    0.263201
  42 H :    0.290621
  43 O :   -0.596691
  44 H :    0.287007
  45 H :    0.297726
  46 O :   -0.644757
  47 H :    0.282345
  48 H :    0.330672
  49 O :   -0.505279
  50 H :    0.274737
  51 H :    0.209729
  52 O :   -0.559452
  53 H :    0.280708
  54 H :    0.266792
  55 O :   -0.448345
  56 H :    0.260065
  57 H :    0.237726
  58 O :   -0.540104
  59 H :    0.242333
  60 H :    0.310327
  61 O :   -0.664819
  62 H :    0.305637
  63 H :    0.338911
  64 O :   -0.507531
  65 H :    0.279911
  66 H :    0.220445
  67 O :   -0.432669
  68 H :    0.153266
  69 H :    0.307639
  70 O :   -0.553429
  71 H :    0.236879
  72 H :    0.295248
  73 O :   -0.589461
  74 H :    0.290096
  75 H :    0.353079
  76 O :   -0.572457
  77 H :    0.308199
  78 H :    0.303033
  79 O :   -0.545662
  80 H :    0.286850
  81 H :    0.262900
  82 O :   -0.638824
  83 H :    0.288251
  84 H :    0.315850
  85 O :   -0.611242
  86 H :    0.285472
  87 H :    0.338182
  88 O :   -0.508867
  89 H :    0.279186
  90 H :    0.275058
  91 O :   -0.519360
  92 H :    0.240460
  93 H :    0.281530
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.563513
   1 H :    0.119258
   2 H :    0.164286
   3 C :   -0.373826
   4 H :    0.140712
   5 H :    0.185956
   6 C :   -0.363585
   7 H :    0.191635
   8 H :    0.146056
   9 C :   -0.638600
  10 H :    0.166879
  11 H :    0.144952
  12 O :    0.334190
  13 H :   -0.058500
  14 O :    0.319485
  15 H :   -0.059188
  16 O :    0.288233
  17 H :   -0.136181
  18 H :   -0.171593
  19 O :    0.347757
  20 H :   -0.126507
  21 H :   -0.155759
  22 O :    0.279296
  23 H :   -0.113157
  24 H :   -0.186579
  25 O :    0.298816
  26 H :   -0.136236
  27 H :   -0.148660
  28 O :    0.292635
  29 H :   -0.235626
  30 H :   -0.175826
  31 O :    0.339149
  32 H :   -0.193926
  33 H :   -0.135153
  34 O :    0.238326
  35 H :   -0.054429
  36 H :   -0.093222
  37 O :    0.243500
  38 H :   -0.146272
  39 H :   -0.136076
  40 O :    0.163062
  41 H :   -0.114051
  42 H :   -0.056997
  43 O :    0.262712
  44 H :   -0.187449
  45 H :   -0.098711
  46 O :    0.204951
  47 H :   -0.160979
  48 H :   -0.154023
  49 O :    0.208103
  50 H :   -0.166060
  51 H :   -0.103878
  52 O :    0.224190
  53 H :   -0.130304
  54 H :   -0.117933
  55 O :    0.347166
  56 H :   -0.063778
  57 H :   -0.127257
  58 O :    0.247937
  59 H :   -0.151632
  60 H :   -0.083621
  61 O :    0.121238
  62 H :   -0.089193
  63 H :   -0.103633
  64 O :    0.343934
  65 H :   -0.198351
  66 H :   -0.129211
  67 O :    0.330557
  68 H :   -0.141093
  69 H :   -0.070773
  70 O :    0.191080
  71 H :   -0.153622
  72 H :   -0.119767
  73 O :    0.276470
  74 H :   -0.140103
  75 H :   -0.008587
  76 O :    0.262827
  77 H :   -0.062191
  78 H :   -0.111246
  79 O :    0.240116
  80 H :   -0.143923
  81 H :   -0.078228
  82 O :    0.092016
  83 H :   -0.039567
  84 H :   -0.166335
  85 O :    0.153241
  86 H :   -0.106733
  87 H :   -0.026859
  88 O :    0.301287
  89 H :   -0.073823
  90 H :   -0.122168
  91 O :    0.248737
  92 H :   -0.138794
  93 H :   -0.117457
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.577177  s :     2.577177
      pz      :     0.868416  p :     2.509611
      px      :     0.870588
      py      :     0.770607
      dz2     :     0.232195  d :     1.005218
      dxz     :     0.180781
      dyz     :     0.244143
      dx2y2   :     0.233962
      dxy     :     0.114138
      f0      :     0.068327  f :     0.471507
      f+1     :     0.073325
      f-1     :     0.098773
      f+2     :     0.079506
      f-2     :     0.066830
      f+3     :     0.041807
      f-3     :     0.042939
  1 H s       :     0.681256  s :     0.681256
      pz      :     0.044141  p :     0.166716
      px      :     0.081092
      py      :     0.041483
      dz2     :     0.003890  d :     0.032770
      dxz     :     0.010135
      dyz     :     0.000259
      dx2y2   :     0.008984
      dxy     :     0.009502
  2 H s       :     0.666901  s :     0.666901
      pz      :     0.039766  p :     0.142105
      px      :     0.041509
      py      :     0.060830
      dz2     :     0.004413  d :     0.026707
      dxz     :     0.001445
      dyz     :     0.007448
      dx2y2   :     0.006723
      dxy     :     0.006679
  3 C s       :     2.568594  s :     2.568594
      pz      :     0.877789  p :     2.603796
      px      :     0.867433
      py      :     0.858574
      dz2     :     0.232416  d :     0.857762
      dxz     :     0.177981
      dyz     :     0.162989
      dx2y2   :     0.183381
      dxy     :     0.100995
      f0      :     0.054443  f :     0.343674
      f+1     :     0.073035
      f-1     :     0.080155
      f+2     :     0.052266
      f-2     :     0.026473
      f+3     :     0.032464
      f-3     :     0.024837
  4 H s       :     0.658378  s :     0.658378
      pz      :     0.043949  p :     0.168576
      px      :     0.073346
      py      :     0.051281
      dz2     :     0.003493  d :     0.032334
      dxz     :     0.008962
      dyz     :     0.001220
      dx2y2   :     0.009848
      dxy     :     0.008810
  5 H s       :     0.643613  s :     0.643613
      pz      :     0.036941  p :     0.142936
      px      :     0.037902
      py      :     0.068092
      dz2     :     0.003866  d :     0.027495
      dxz     :     0.000665
      dyz     :     0.007690
      dx2y2   :     0.006935
      dxy     :     0.008339
  6 C s       :     2.569514  s :     2.569514
      pz      :     0.893122  p :     2.604352
      px      :     0.859404
      py      :     0.851827
      dz2     :     0.232664  d :     0.848682
      dxz     :     0.187186
      dyz     :     0.154160
      dx2y2   :     0.143227
      dxy     :     0.131445
      f0      :     0.060650  f :     0.341036
      f+1     :     0.078505
      f-1     :     0.067067
      f+2     :     0.036336
      f-2     :     0.043059
      f+3     :     0.030195
      f-3     :     0.025224
  7 H s       :     0.634492  s :     0.634492
      pz      :     0.042398  p :     0.147967
      px      :     0.036300
      py      :     0.069269
      dz2     :     0.003865  d :     0.025905
      dxz     :     0.000846
      dyz     :     0.007279
      dx2y2   :     0.006369
      dxy     :     0.007545
  8 H s       :     0.656749  s :     0.656749
      pz      :     0.042545  p :     0.164757
      px      :     0.068924
      py      :     0.053289
      dz2     :     0.004018  d :     0.032438
      dxz     :     0.007666
      dyz     :     0.002223
      dx2y2   :     0.010036
      dxy     :     0.008494
  9 C s       :     2.577792  s :     2.577792
      pz      :     0.910244  p :     2.535190
      px      :     0.878000
      py      :     0.746946
      dz2     :     0.240075  d :     1.043606
      dxz     :     0.195359
      dyz     :     0.260964
      dx2y2   :     0.105812
      dxy     :     0.241396
      f0      :     0.060051  f :     0.482012
      f+1     :     0.057721
      f-1     :     0.135376
      f+2     :     0.054208
      f-2     :     0.075089
      f+3     :     0.045223
      f-3     :     0.054345
 10 H s       :     0.662677  s :     0.662677
      pz      :     0.037094  p :     0.142986
      px      :     0.061815
      py      :     0.044077
      dz2     :     0.003121  d :     0.027457
      dxz     :     0.005758
      dyz     :     0.003107
      dx2y2   :     0.007648
      dxy     :     0.007824
 11 H s       :     0.678914  s :     0.678914
      pz      :     0.049051  p :     0.148640
      px      :     0.058229
      py      :     0.041360
      dz2     :     0.005659  d :     0.027494
      dxz     :     0.006197
      dyz     :     0.004424
      dx2y2   :     0.005841
      dxy     :     0.005373
 12 O s       :     3.095128  s :     3.095128
      pz      :     1.491444  p :     4.177759
      px      :     1.386825
      py      :     1.299490
      dz2     :     0.056058  d :     0.320977
      dxz     :     0.032745
      dyz     :     0.057697
      dx2y2   :     0.069334
      dxy     :     0.105143
      f0      :     0.004714  f :     0.071945
      f+1     :     0.004535
      f-1     :     0.015393
      f+2     :     0.008478
      f-2     :     0.009737
      f+3     :     0.013253
      f-3     :     0.015835
 13 H s       :     0.576207  s :     0.576207
      pz      :     0.099622  p :     0.382618
      px      :     0.161639
      py      :     0.121356
      dz2     :     0.011174  d :     0.099675
      dxz     :     0.020092
      dyz     :     0.014738
      dx2y2   :     0.028454
      dxy     :     0.025216
 14 O s       :     3.119393  s :     3.119393
      pz      :     1.246116  p :     4.193153
      px      :     1.512530
      py      :     1.434506
      dz2     :     0.100760  d :     0.302549
      dxz     :     0.027159
      dyz     :     0.049707
      dx2y2   :     0.076180
      dxy     :     0.048743
      f0      :     0.008005  f :     0.065421
      f+1     :     0.005630
      f-1     :     0.016659
      f+2     :     0.008396
      f-2     :     0.007977
      f+3     :     0.006302
      f-3     :     0.012452
 15 H s       :     0.593423  s :     0.593423
      pz      :     0.166409  p :     0.364876
      px      :     0.103856
      py      :     0.094611
      dz2     :     0.032909  d :     0.100889
      dxz     :     0.033748
      dyz     :     0.031747
      dx2y2   :     0.001530
      dxy     :     0.000955
 16 O s       :     3.161420  s :     3.161420
      pz      :     1.523539  p :     4.422273
      px      :     1.537114
      py      :     1.361620
      dz2     :     0.011272  d :     0.111150
      dxz     :     0.018781
      dyz     :     0.040635
      dx2y2   :     0.008948
      dxy     :     0.031514
      f0      :     0.002977  f :     0.016924
      f+1     :     0.001266
      f-1     :     0.002542
      f+2     :     0.001713
      f-2     :     0.004920
      f+3     :     0.001684
      f-3     :     0.001820
 17 H s       :     0.602291  s :     0.602291
      pz      :     0.133800  p :     0.436958
      px      :     0.135406
      py      :     0.167752
      dz2     :     0.016836  d :     0.096933
      dxz     :     0.012767
      dyz     :     0.024970
      dx2y2   :     0.022047
      dxy     :     0.020314
 18 H s       :     0.628502  s :     0.628502
      pz      :     0.149301  p :     0.437440
      px      :     0.143070
      py      :     0.145069
      dz2     :     0.018832  d :     0.105651
      dxz     :     0.017491
      dyz     :     0.023315
      dx2y2   :     0.026616
      dxy     :     0.019397
 19 O s       :     3.146570  s :     3.146570
      pz      :     1.463301  p :     4.362581
      px      :     1.570151
      py      :     1.329130
      dz2     :     0.025436  d :     0.121282
      dxz     :     0.029577
      dyz     :     0.026899
      dx2y2   :     0.022860
      dxy     :     0.016509
      f0      :     0.002921  f :     0.021809
      f+1     :     0.003048
      f-1     :     0.005458
      f+2     :     0.002914
      f-2     :     0.002807
      f+3     :     0.001516
      f-3     :     0.003144
 20 H s       :     0.589616  s :     0.589616
      pz      :     0.097488  p :     0.439742
      px      :     0.114051
      py      :     0.228203
      dz2     :     0.008585  d :     0.097149
      dxz     :     0.003702
      dyz     :     0.029451
      dx2y2   :     0.025143
      dxy     :     0.030268
 21 H s       :     0.637624  s :     0.637624
      pz      :     0.182694  p :     0.410173
      px      :     0.122955
      py      :     0.104524
      dz2     :     0.033250  d :     0.107962
      dxz     :     0.027032
      dyz     :     0.023253
      dx2y2   :     0.012416
      dxy     :     0.012011
 22 O s       :     3.149701  s :     3.149701
      pz      :     1.505514  p :     4.401962
      px      :     1.406196
      py      :     1.490252
      dz2     :     0.016111  d :     0.146963
      dxz     :     0.029903
      dyz     :     0.021340
      dx2y2   :     0.031358
      dxy     :     0.048252
      f0      :     0.002751  f :     0.022077
      f+1     :     0.002497
      f-1     :     0.001753
      f+2     :     0.000523
      f-2     :     0.006129
      f+3     :     0.002598
      f-3     :     0.005825
 23 H s       :     0.567925  s :     0.567925
      pz      :     0.117471  p :     0.447872
      px      :     0.198555
      py      :     0.131845
      dz2     :     0.017730  d :     0.097360
      dxz     :     0.018045
      dyz     :     0.015625
      dx2y2   :     0.023719
      dxy     :     0.022242
 24 H s       :     0.604333  s :     0.604333
      pz      :     0.152738  p :     0.478025
      px      :     0.162195
      py      :     0.163092
      dz2     :     0.024918  d :     0.104221
      dxz     :     0.017837
      dyz     :     0.019683
      dx2y2   :     0.020052
      dxy     :     0.021731
 25 O s       :     3.165418  s :     3.165418
      pz      :     1.516426  p :     4.433006
      px      :     1.531070
      py      :     1.385509
      dz2     :     0.006088  d :     0.084015
      dxz     :     0.020703
      dyz     :     0.028985
      dx2y2   :     0.009633
      dxy     :     0.018607
      f0      :     0.002529  f :     0.018746
      f+1     :     0.001793
      f-1     :     0.003107
      f+2     :     0.003130
      f-2     :     0.005489
      f+3     :     0.000787
      f-3     :     0.001912
 26 H s       :     0.615035  s :     0.615035
      pz      :     0.144414  p :     0.419118
      px      :     0.138759
      py      :     0.135944
      dz2     :     0.020436  d :     0.102084
      dxz     :     0.020210
      dyz     :     0.019706
      dx2y2   :     0.025326
      dxy     :     0.016407
 27 H s       :     0.633243  s :     0.633243
      pz      :     0.148677  p :     0.406031
      px      :     0.116011
      py      :     0.141343
      dz2     :     0.022510  d :     0.109386
      dxz     :     0.014954
      dyz     :     0.027646
      dx2y2   :     0.022898
      dxy     :     0.021378
 28 O s       :     3.156520  s :     3.156520
      pz      :     1.408241  p :     4.420730
      px      :     1.565483
      py      :     1.447006
      dz2     :     0.031330  d :     0.111492
      dxz     :     0.024371
      dyz     :     0.020603
      dx2y2   :     0.012445
      dxy     :     0.022743
      f0      :     0.004980  f :     0.018623
      f+1     :     0.003792
      f-1     :     0.002311
      f+2     :     0.000735
      f-2     :     0.002812
      f+3     :     0.003281
      f-3     :     0.000713
 29 H s       :     0.628249  s :     0.628249
      pz      :     0.239306  p :     0.492261
      px      :     0.143383
      py      :     0.109572
      dz2     :     0.036716  d :     0.115116
      dxz     :     0.036620
      dyz     :     0.033100
      dx2y2   :     0.004378
      dxy     :     0.004302
 30 H s       :     0.598674  s :     0.598674
      pz      :     0.104836  p :     0.478712
      px      :     0.147605
      py      :     0.226271
      dz2     :     0.012971  d :     0.098440
      dxz     :     0.008515
      dyz     :     0.020855
      dx2y2   :     0.029681
      dxy     :     0.026419
 31 O s       :     3.126386  s :     3.126386
      pz      :     1.476027  p :     4.396782
      px      :     1.353320
      py      :     1.567435
      dz2     :     0.028704  d :     0.117313
      dxz     :     0.021719
      dyz     :     0.011140
      dx2y2   :     0.021469
      dxy     :     0.034281
      f0      :     0.001337  f :     0.020370
      f+1     :     0.005150
      f-1     :     0.003274
      f+2     :     0.000555
      f-2     :     0.002483
      f+3     :     0.004447
      f-3     :     0.003122
 32 H s       :     0.630543  s :     0.630543
      pz      :     0.107385  p :     0.449483
      px      :     0.203699
      py      :     0.138399
      dz2     :     0.009740  d :     0.113900
      dxz     :     0.033488
      dyz     :     0.002390
      dx2y2   :     0.029060
      dxy     :     0.039222
 33 H s       :     0.602288  s :     0.602288
      pz      :     0.201761  p :     0.433512
      px      :     0.112316
      py      :     0.119435
      dz2     :     0.033546  d :     0.099352
      dxz     :     0.021145
      dyz     :     0.026340
      dx2y2   :     0.009488
      dxy     :     0.008834
 34 O s       :     3.204314  s :     3.204314
      pz      :     1.456499  p :     4.422042
      px      :     1.535847
      py      :     1.429695
      dz2     :     0.016460  d :     0.115593
      dxz     :     0.032578
      dyz     :     0.026460
      dx2y2   :     0.021149
      dxy     :     0.018946
      f0      :     0.002303  f :     0.019725
      f+1     :     0.002235
      f-1     :     0.002624
      f+2     :     0.002187
      f-2     :     0.005359
      f+3     :     0.003658
      f-3     :     0.001360
 35 H s       :     0.587685  s :     0.587685
      pz      :     0.089931  p :     0.382746
      px      :     0.102230
      py      :     0.190585
      dz2     :     0.013580  d :     0.083998
      dxz     :     0.009483
      dyz     :     0.019205
      dx2y2   :     0.020218
      dxy     :     0.021511
 36 H s       :     0.630172  s :     0.630172
      pz      :     0.134289  p :     0.365235
      px      :     0.132183
      py      :     0.098763
      dz2     :     0.026964  d :     0.097816
      dxz     :     0.022993
      dyz     :     0.016792
      dx2y2   :     0.015378
      dxy     :     0.015688
 37 O s       :     3.179961  s :     3.179961
      pz      :     1.611357  p :     4.495782
      px      :     1.419221
      py      :     1.465205
      dz2     :     0.005847  d :     0.065770
      dxz     :     0.007684
      dyz     :     0.009847
      dx2y2   :     0.034005
      dxy     :     0.008387
      f0      :     0.002011  f :     0.014988
      f+1     :     0.001467
      f-1     :     0.001193
      f+2     :     0.002828
      f-2     :     0.000200
      f+3     :     0.004377
      f-3     :     0.002911
 38 H s       :     0.630706  s :     0.630706
      pz      :     0.123867  p :     0.414811
      px      :     0.090808
      py      :     0.200135
      dz2     :     0.015574  d :     0.100756
      dxz     :     0.005219
      dyz     :     0.030019
      dx2y2   :     0.026627
      dxy     :     0.023317
 39 H s       :     0.635624  s :     0.635624
      pz      :     0.121927  p :     0.395401
      px      :     0.179829
      py      :     0.093646
      dz2     :     0.013426  d :     0.105051
      dxz     :     0.033815
      dyz     :     0.003324
      dx2y2   :     0.026653
      dxy     :     0.027833
 40 O s       :     3.242062  s :     3.242062
      pz      :     1.447786  p :     4.514466
      px      :     1.558205
      py      :     1.508475
      dz2     :     0.003572  d :     0.063112
      dxz     :     0.025428
      dyz     :     0.016532
      dx2y2   :     0.011682
      dxy     :     0.005899
      f0      :     0.002456  f :     0.017298
      f+1     :     0.002688
      f-1     :     0.000170
      f+2     :     0.004567
      f-2     :     0.003487
      f+3     :     0.003115
      f-3     :     0.000815
 41 H s       :     0.618569  s :     0.618569
      pz      :     0.143625  p :     0.400811
      px      :     0.163301
      py      :     0.093886
      dz2     :     0.024920  d :     0.094671
      dxz     :     0.024860
      dyz     :     0.014644
      dx2y2   :     0.015707
      dxy     :     0.014539
 42 H s       :     0.614652  s :     0.614652
      pz      :     0.099909  p :     0.351753
      px      :     0.107827
      py      :     0.144017
      dz2     :     0.017623  d :     0.090591
      dxz     :     0.011723
      dyz     :     0.020053
      dx2y2   :     0.020184
      dxy     :     0.021008
 43 O s       :     3.184558  s :     3.184558
      pz      :     1.601802  p :     4.472007
      px      :     1.293278
      py      :     1.576927
      dz2     :     0.005078  d :     0.063759
      dxz     :     0.020353
      dyz     :     0.005020
      dx2y2   :     0.012417
      dxy     :     0.020892
      f0      :     0.002168  f :     0.016963
      f+1     :     0.000190
      f-1     :     0.000649
      f+2     :     0.003053
      f-2     :     0.005552
      f+3     :     0.001576
      f-3     :     0.003776
 44 H s       :     0.642328  s :     0.642328
      pz      :     0.145295  p :     0.429868
      px      :     0.146786
      py      :     0.137786
      dz2     :     0.017582  d :     0.115254
      dxz     :     0.032904
      dyz     :     0.008022
      dx2y2   :     0.023687
      dxy     :     0.033059
 45 H s       :     0.613201  s :     0.613201
      pz      :     0.132816  p :     0.391310
      px      :     0.120283
      py      :     0.138212
      dz2     :     0.015846  d :     0.094200
      dxz     :     0.019307
      dyz     :     0.014662
      dx2y2   :     0.023776
      dxy     :     0.020608
 46 O s       :     3.187538  s :     3.187538
      pz      :     1.390128  p :     4.517838
      px      :     1.519212
      py      :     1.608497
      dz2     :     0.023119  d :     0.073751
      dxz     :     0.018252
      dyz     :     0.011821
      dx2y2   :     0.007287
      dxy     :     0.013272
      f0      :     0.004791  f :     0.015923
      f+1     :     0.002144
      f-1     :     0.001729
      f+2     :     0.002849
      f-2     :     0.001402
      f+3     :     0.000611
      f-3     :     0.002397
 47 H s       :     0.645287  s :     0.645287
      pz      :     0.172149  p :     0.406644
      px      :     0.108412
      py      :     0.126083
      dz2     :     0.036231  d :     0.109048
      dxz     :     0.031612
      dyz     :     0.032636
      dx2y2   :     0.003733
      dxy     :     0.004835
 48 H s       :     0.598235  s :     0.598235
      pz      :     0.110604  p :     0.462128
      px      :     0.221272
      py      :     0.130252
      dz2     :     0.015350  d :     0.093660
      dxz     :     0.020239
      dyz     :     0.008414
      dx2y2   :     0.025105
      dxy     :     0.024552
 49 O s       :     3.206975  s :     3.206975
      pz      :     1.647082  p :     4.495218
      px      :     1.302701
      py      :     1.545435
      dz2     :     0.011556  d :     0.072197
      dxz     :     0.006047
      dyz     :     0.005708
      dx2y2   :     0.012808
      dxy     :     0.036078
      f0      :     0.001410  f :     0.017508
      f+1     :     0.001910
      f-1     :     0.000832
      f+2     :     0.000372
      f-2     :     0.003499
      f+3     :     0.003236
      f-3     :     0.006249
 50 H s       :     0.611663  s :     0.611663
      pz      :     0.114813  p :     0.454796
      px      :     0.195833
      py      :     0.144150
      dz2     :     0.008282  d :     0.099601
      dxz     :     0.027667
      dyz     :     0.007625
      dx2y2   :     0.025837
      dxy     :     0.030189
 51 H s       :     0.632873  s :     0.632873
      pz      :     0.124453  p :     0.373147
      px      :     0.102108
      py      :     0.146586
      dz2     :     0.016197  d :     0.097857
      dxz     :     0.016369
      dyz     :     0.017696
      dx2y2   :     0.025187
      dxy     :     0.022407
 52 O s       :     3.191560  s :     3.191560
      pz      :     1.339442  p :     4.499187
      px      :     1.543379
      py      :     1.616366
      dz2     :     0.010542  d :     0.068189
      dxz     :     0.034846
      dyz     :     0.010236
      dx2y2   :     0.003112
      dxy     :     0.009453
      f0      :     0.001754  f :     0.016875
      f+1     :     0.005919
      f-1     :     0.000403
      f+2     :     0.003556
      f-2     :     0.003486
      f+3     :     0.000543
      f-3     :     0.001215
 53 H s       :     0.629212  s :     0.629212
      pz      :     0.116029  p :     0.395309
      px      :     0.148550
      py      :     0.130730
      dz2     :     0.025229  d :     0.105783
      dxz     :     0.024001
      dyz     :     0.018141
      dx2y2   :     0.019452
      dxy     :     0.018959
 54 H s       :     0.620921  s :     0.620921
      pz      :     0.138147  p :     0.398007
      px      :     0.149646
      py      :     0.110214
      dz2     :     0.027411  d :     0.099006
      dxz     :     0.027369
      dyz     :     0.021406
      dx2y2   :     0.010718
      dxy     :     0.012101
 55 O s       :     3.158929  s :     3.158929
      pz      :     1.307845  p :     4.353587
      px      :     1.437248
      py      :     1.608494
      dz2     :     0.024860  d :     0.116119
      dxz     :     0.042101
      dyz     :     0.012917
      dx2y2   :     0.014098
      dxy     :     0.022143
      f0      :     0.005041  f :     0.024198
      f+1     :     0.004967
      f-1     :     0.002106
      f+2     :     0.004608
      f-2     :     0.003388
      f+3     :     0.002021
      f-3     :     0.002067
 56 H s       :     0.611254  s :     0.611254
      pz      :     0.145695  p :     0.355606
      px      :     0.100876
      py      :     0.109036
      dz2     :     0.029244  d :     0.096918
      dxz     :     0.029790
      dyz     :     0.029305
      dx2y2   :     0.003921
      dxy     :     0.004658
 57 H s       :     0.619975  s :     0.619975
      pz      :     0.102612  p :     0.401870
      px      :     0.181783
      py      :     0.117475
      dz2     :     0.020156  d :     0.105411
      dxz     :     0.023783
      dyz     :     0.009699
      dx2y2   :     0.023046
      dxy     :     0.028728
 58 O s       :     3.190456  s :     3.190456
      pz      :     1.492704  p :     4.466192
      px      :     1.600475
      py      :     1.373013
      dz2     :     0.019754  d :     0.078953
      dxz     :     0.006500
      dyz     :     0.025430
      dx2y2   :     0.011985
      dxy     :     0.015284
      f0      :     0.002818  f :     0.016462
      f+1     :     0.001259
      f-1     :     0.006046
      f+2     :     0.001303
      f-2     :     0.001295
      f+3     :     0.002523
      f-3     :     0.001217
 59 H s       :     0.635954  s :     0.635954
      pz      :     0.113380  p :     0.406609
      px      :     0.133625
      py      :     0.159604
      dz2     :     0.009066  d :     0.109070
      dxz     :     0.007550
      dyz     :     0.029718
      dx2y2   :     0.032221
      dxy     :     0.030514
 60 H s       :     0.600345  s :     0.600345
      pz      :     0.189752  p :     0.391719
      px      :     0.101728
      py      :     0.100239
      dz2     :     0.029577  d :     0.091558
      dxz     :     0.024016
      dyz     :     0.021793
      dx2y2   :     0.007490
      dxy     :     0.008682
 61 O s       :     3.238888  s :     3.238888
      pz      :     1.381899  p :     4.555824
      px      :     1.644255
      py      :     1.529670
      dz2     :     0.012998  d :     0.067431
      dxz     :     0.016349
      dyz     :     0.025646
      dx2y2   :     0.008533
      dxy     :     0.003905
      f0      :     0.002345  f :     0.016620
      f+1     :     0.002572
      f-1     :     0.002566
      f+2     :     0.004427
      f-2     :     0.002577
      f+3     :     0.000187
      f-3     :     0.001945
 62 H s       :     0.620386  s :     0.620386
      pz      :     0.102564  p :     0.372233
      px      :     0.106340
      py      :     0.163329
      dz2     :     0.020044  d :     0.096574
      dxz     :     0.010505
      dyz     :     0.023873
      dx2y2   :     0.019656
      dxy     :     0.022497
 63 H s       :     0.599780  s :     0.599780
      pz      :     0.179121  p :     0.415037
      px      :     0.134376
      py      :     0.101540
      dz2     :     0.024857  d :     0.088816
      dxz     :     0.023252
      dyz     :     0.022847
      dx2y2   :     0.008948
      dxy     :     0.008914
 64 O s       :     3.142748  s :     3.142748
      pz      :     1.623377  p :     4.377357
      px      :     1.295224
      py      :     1.458756
      dz2     :     0.020385  d :     0.114598
      dxz     :     0.010908
      dyz     :     0.010353
      dx2y2   :     0.027901
      dxy     :     0.045050
      f0      :     0.002234  f :     0.021363
      f+1     :     0.002246
      f-1     :     0.001520
      f+2     :     0.000279
      f-2     :     0.002220
      f+3     :     0.007798
      f-3     :     0.005066
 65 H s       :     0.602947  s :     0.602947
      pz      :     0.124659  p :     0.487837
      px      :     0.129854
      py      :     0.233324
      dz2     :     0.009388  d :     0.107567
      dxz     :     0.009963
      dyz     :     0.029579
      dx2y2   :     0.034482
      dxy     :     0.024156
 66 H s       :     0.629620  s :     0.629620
      pz      :     0.122758  p :     0.392852
      px      :     0.158776
      py      :     0.111319
      dz2     :     0.008430  d :     0.106739
      dxz     :     0.036832
      dyz     :     0.002309
      dx2y2   :     0.023858
      dxy     :     0.035311
 67 O s       :     3.171956  s :     3.171956
      pz      :     1.347087  p :     4.370614
      px      :     1.493452
      py      :     1.530075
      dz2     :     0.027773  d :     0.105462
      dxz     :     0.023904
      dyz     :     0.018167
      dx2y2   :     0.012893
      dxy     :     0.022725
      f0      :     0.004354  f :     0.021412
      f+1     :     0.002181
      f-1     :     0.005028
      f+2     :     0.001931
      f-2     :     0.003128
      f+3     :     0.001867
      f-3     :     0.002923
 68 H s       :     0.638641  s :     0.638641
      pz      :     0.095262  p :     0.395136
      px      :     0.148453
      py      :     0.151421
      dz2     :     0.016883  d :     0.107317
      dxz     :     0.016602
      dyz     :     0.014578
      dx2y2   :     0.033823
      dxy     :     0.025430
 69 H s       :     0.602610  s :     0.602610
      pz      :     0.157843  p :     0.368257
      px      :     0.096149
      py      :     0.114266
      dz2     :     0.031306  d :     0.099905
      dxz     :     0.028271
      dyz     :     0.032397
      dx2y2   :     0.004059
      dxy     :     0.003873
 70 O s       :     3.213247  s :     3.213247
      pz      :     1.506152  p :     4.496248
      px      :     1.434884
      py      :     1.555212
      dz2     :     0.016212  d :     0.082047
      dxz     :     0.022855
      dyz     :     0.012724
      dx2y2   :     0.005069
      dxy     :     0.025187
      f0      :     0.000302  f :     0.017378
      f+1     :     0.004157
      f-1     :     0.003290
      f+2     :     0.001194
      f-2     :     0.002818
      f+3     :     0.003846
      f-3     :     0.001771
 71 H s       :     0.630771  s :     0.630771
      pz      :     0.100945  p :     0.419503
      px      :     0.146434
      py      :     0.172125
      dz2     :     0.009760  d :     0.103348
      dxz     :     0.015604
      dyz     :     0.017679
      dx2y2   :     0.034931
      dxy     :     0.025374
 72 H s       :     0.603082  s :     0.603082
      pz      :     0.193491  p :     0.425740
      px      :     0.117493
      py      :     0.114757
      dz2     :     0.028066  d :     0.090945
      dxz     :     0.020881
      dyz     :     0.019046
      dx2y2   :     0.010153
      dxy     :     0.012800
 73 O s       :     3.196923  s :     3.196923
      pz      :     1.340512  p :     4.416707
      px      :     1.595502
      py      :     1.480694
      dz2     :     0.023890  d :     0.090202
      dxz     :     0.012816
      dyz     :     0.021930
      dx2y2   :     0.010143
      dxy     :     0.021423
      f0      :     0.005628  f :     0.019698
      f+1     :     0.003834
      f-1     :     0.000726
      f+2     :     0.001363
      f-2     :     0.003695
      f+3     :     0.003056
      f-3     :     0.001397
 74 H s       :     0.632334  s :     0.632334
      pz      :     0.095369  p :     0.399912
      px      :     0.152225
      py      :     0.152318
      dz2     :     0.017078  d :     0.107857
      dxz     :     0.013879
      dyz     :     0.017689
      dx2y2   :     0.033453
      dxy     :     0.025760
 75 H s       :     0.594527  s :     0.594527
      pz      :     0.150078  p :     0.328211
      px      :     0.099322
      py      :     0.078811
      dz2     :     0.029833  d :     0.085849
      dxz     :     0.027709
      dyz     :     0.023560
      dx2y2   :     0.002383
      dxy     :     0.002363
 76 O s       :     3.194038  s :     3.194038
      pz      :     1.558902  p :     4.436065
      px      :     1.365475
      py      :     1.511687
      dz2     :     0.018117  d :     0.087221
      dxz     :     0.022126
      dyz     :     0.012916
      dx2y2   :     0.022463
      dxy     :     0.011598
      f0      :     0.002773  f :     0.019850
      f+1     :     0.002803
      f-1     :     0.000669
      f+2     :     0.004587
      f-2     :     0.002988
      f+3     :     0.005069
      f-3     :     0.000961
 77 H s       :     0.611759  s :     0.611759
      pz      :     0.120447  p :     0.356727
      px      :     0.084021
      py      :     0.152259
      dz2     :     0.016595  d :     0.093706
      dxz     :     0.009552
      dyz     :     0.024532
      dx2y2   :     0.025060
      dxy     :     0.017967
 78 H s       :     0.621227  s :     0.621227
      pz      :     0.119890  p :     0.386383
      px      :     0.166359
      py      :     0.100135
      dz2     :     0.011949  d :     0.103636
      dxz     :     0.034893
      dyz     :     0.002305
      dx2y2   :     0.023513
      dxy     :     0.030976
 79 O s       :     3.194697  s :     3.194697
      pz      :     1.364713  p :     4.445095
      px      :     1.482967
      py      :     1.597416
      dz2     :     0.024594  d :     0.099573
      dxz     :     0.025188
      dyz     :     0.011234
      dx2y2   :     0.011651
      dxy     :     0.026907
      f0      :     0.004427  f :     0.020518
      f+1     :     0.005196
      f-1     :     0.001361
      f+2     :     0.002546
      f-2     :     0.002388
      f+3     :     0.001122
      f-3     :     0.003477
 80 H s       :     0.609793  s :     0.609793
      pz      :     0.104783  p :     0.433970
      px      :     0.209538
      py      :     0.119649
      dz2     :     0.017396  d :     0.100160
      dxz     :     0.020983
      dyz     :     0.009446
      dx2y2   :     0.026429
      dxy     :     0.025906
 81 H s       :     0.617893  s :     0.617893
      pz      :     0.151379  p :     0.363620
      px      :     0.105430
      py      :     0.106811
      dz2     :     0.030161  d :     0.096715
      dxz     :     0.029870
      dyz     :     0.028255
      dx2y2   :     0.003592
      dxy     :     0.004836
 82 O s       :     3.253523  s :     3.253523
      pz      :     1.561110  p :     4.557837
      px      :     1.332706
      py      :     1.664022
      dz2     :     0.011263  d :     0.079474
      dxz     :     0.025576
      dyz     :     0.012249
      dx2y2   :     0.020515
      dxy     :     0.009871
      f0      :     0.002101  f :     0.017150
      f+1     :     0.003956
      f-1     :     0.001785
      f+2     :     0.003168
      f-2     :     0.002451
      f+3     :     0.003083
      f-3     :     0.000607
 83 H s       :     0.618722  s :     0.618722
      pz      :     0.097918  p :     0.335313
      px      :     0.143336
      py      :     0.094058
      dz2     :     0.008803  d :     0.085532
      dxz     :     0.027025
      dyz     :     0.002878
      dx2y2   :     0.021421
      dxy     :     0.025404
 84 H s       :     0.593852  s :     0.593852
      pz      :     0.206839  p :     0.479052
      px      :     0.132623
      py      :     0.139590
      dz2     :     0.026878  d :     0.093430
      dxz     :     0.020269
      dyz     :     0.021958
      dx2y2   :     0.013018
      dxy     :     0.011308
 85 O s       :     3.237737  s :     3.237737
      pz      :     1.504254  p :     4.518687
      px      :     1.685540
      py      :     1.328892
      dz2     :     0.020103  d :     0.074113
      dxz     :     0.006108
      dyz     :     0.022715
      dx2y2   :     0.022933
      dxy     :     0.002254
      f0      :     0.002997  f :     0.016222
      f+1     :     0.000444
      f-1     :     0.006590
      f+2     :     0.001888
      f-2     :     0.000484
      f+3     :     0.001085
      f-3     :     0.002734
 86 H s       :     0.628273  s :     0.628273
      pz      :     0.178778  p :     0.383253
      px      :     0.112636
      py      :     0.091839
      dz2     :     0.031999  d :     0.095207
      dxz     :     0.025362
      dyz     :     0.022249
      dx2y2   :     0.007019
      dxy     :     0.008578
 87 H s       :     0.602830  s :     0.602830
      pz      :     0.084388  p :     0.337362
      px      :     0.098488
      py      :     0.154486
      dz2     :     0.007460  d :     0.086667
      dxz     :     0.001000
      dyz     :     0.026806
      dx2y2   :     0.022519
      dxy     :     0.028881
 88 O s       :     3.182561  s :     3.182561
      pz      :     1.383425  p :     4.421145
      px      :     1.483561
      py      :     1.554159
      dz2     :     0.027956  d :     0.077999
      dxz     :     0.008252
      dyz     :     0.011657
      dx2y2   :     0.008961
      dxy     :     0.021173
      f0      :     0.005147  f :     0.017009
      f+1     :     0.002597
      f-1     :     0.002376
      f+2     :     0.001363
      f-2     :     0.001384
      f+3     :     0.001124
      f-3     :     0.003018
 89 H s       :     0.617975  s :     0.617975
      pz      :     0.163737  p :     0.359739
      px      :     0.090315
      py      :     0.105686
      dz2     :     0.033837  d :     0.096109
      dxz     :     0.027118
      dyz     :     0.029354
      dx2y2   :     0.002558
      dxy     :     0.003243
 90 H s       :     0.626595  s :     0.626595
      pz      :     0.090241  p :     0.390222
      px      :     0.173287
      py      :     0.126693
      dz2     :     0.013881  d :     0.105352
      dxz     :     0.022244
      dyz     :     0.007957
      dx2y2   :     0.032458
      dxy     :     0.028811
 91 O s       :     3.193192  s :     3.193192
      pz      :     1.553925  p :     4.479570
      px      :     1.324580
      py      :     1.601065
      dz2     :     0.007449  d :     0.062257
      dxz     :     0.020318
      dyz     :     0.009298
      dx2y2   :     0.017697
      dxy     :     0.007495
      f0      :     0.001820  f :     0.016244
      f+1     :     0.002279
      f-1     :     0.001651
      f+2     :     0.003752
      f-2     :     0.003317
      f+3     :     0.003104
      f-3     :     0.000322
 92 H s       :     0.642042  s :     0.642042
      pz      :     0.122067  p :     0.394608
      px      :     0.159113
      py      :     0.113428
      dz2     :     0.011767  d :     0.102144
      dxz     :     0.032306
      dyz     :     0.004391
      dx2y2   :     0.022821
      dxy     :     0.030859
 93 H s       :     0.628119  s :     0.628119
      pz      :     0.153992  p :     0.386963
      px      :     0.096515
      py      :     0.136457
      dz2     :     0.027420  d :     0.102375
      dxz     :     0.019246
      dyz     :     0.022422
      dx2y2   :     0.019286
      dxy     :     0.014000
 94 Q 
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                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.6419     6.0000    -0.6419     3.5432     3.5432     0.0000
  1 H      0.7580     1.0000     0.2420     0.9160     0.9160     0.0000
  2 H      0.8183     1.0000     0.1817     0.9574     0.9574     0.0000
  3 C      5.8080     6.0000     0.1920     2.9503     2.9503    -0.0000
  4 H      0.8024     1.0000     0.1976     0.9448     0.9448    -0.0000
  5 H      0.8824     1.0000     0.1176     1.0338     1.0338    -0.0000
  6 C      6.1360     6.0000    -0.1360     3.2565     3.2565    -0.0000
  7 H      0.8258     1.0000     0.1742     0.9442     0.9442     0.0000
  8 H      0.8325     1.0000     0.1675     0.9593     0.9593    -0.0000
  9 C      6.2707     6.0000    -0.2707     3.7448     3.7448     0.0000
 10 H      0.8505     1.0000     0.1495     0.9828     0.9828     0.0000
 11 H      0.7662     1.0000     0.2338     0.8837     0.8837    -0.0000
 12 O      8.5081     8.0000    -0.5081     1.8524     1.8524    -0.0000
 13 H      0.7940     1.0000     0.2060     1.0013     1.0013     0.0000
 14 O      8.4547     8.0000    -0.4547     1.7654     1.7654    -0.0000
 15 H      0.8432     1.0000     0.1568     1.0503     1.0503    -0.0000
 16 O      8.5671     8.0000    -0.5671     1.9161     1.9161    -0.0000
 17 H      0.7102     1.0000     0.2898     0.9661     0.9661    -0.0000
 18 H      0.7475     1.0000     0.2525     0.9589     0.9589     0.0000
 19 O      8.5109     8.0000    -0.5109     1.9984     1.9984    -0.0000
 20 H      0.6386     1.0000     0.3614     0.8752     0.8752     0.0000
 21 H      0.8161     1.0000     0.1839     1.0250     1.0250     0.0000
 22 O      8.6512     8.0000    -0.6512     1.9889     1.9889     0.0000
 23 H      0.6784     1.0000     0.3216     0.9474     0.9474     0.0000
 24 H      0.7050     1.0000     0.2950     0.9295     0.9295    -0.0000
 25 O      8.4550     8.0000    -0.4550     1.9355     1.9355     0.0000
 26 H      0.7580     1.0000     0.2420     0.9789     0.9789     0.0000
 27 H      0.7866     1.0000     0.2134     0.9853     0.9853    -0.0000
 28 O      8.5501     8.0000    -0.5501     2.0121     2.0121     0.0000
 29 H      0.8026     1.0000     0.1974     0.9939     0.9939    -0.0000
 30 H      0.7237     1.0000     0.2763     0.9620     0.9620     0.0000
 31 O      8.5735     8.0000    -0.5735     2.0540     2.0540    -0.0000
 32 H      0.7482     1.0000     0.2518     0.9188     0.9188    -0.0000
 33 H      0.6991     1.0000     0.3009     0.9226     0.9226     0.0000
 34 O      8.5246     8.0000    -0.5246     1.9121     1.9121    -0.0000
 35 H      0.6609     1.0000     0.3391     0.9244     0.9244     0.0000
 36 H      0.7689     1.0000     0.2311     0.9824     0.9824    -0.0000
 37 O      8.5932     8.0000    -0.5932     1.8773     1.8773    -0.0000
 38 H      0.7050     1.0000     0.2950     0.9496     0.9496    -0.0000
 39 H      0.7057     1.0000     0.2943     0.9512     0.9512     0.0000
 40 O      8.5683     8.0000    -0.5683     1.8513     1.8513     0.0000
 41 H      0.7368     1.0000     0.2632     0.9736     0.9736     0.0000
 42 H      0.7094     1.0000     0.2906     0.9442     0.9442    -0.0000
 43 O      8.5967     8.0000    -0.5967     1.8444     1.8444     0.0000
 44 H      0.7130     1.0000     0.2870     0.9505     0.9505     0.0000
 45 H      0.7023     1.0000     0.2977     0.9595     0.9595    -0.0000
 46 O      8.6448     8.0000    -0.6448     1.8265     1.8265    -0.0000
 47 H      0.7177     1.0000     0.2823     0.9469     0.9469    -0.0000
 48 H      0.6693     1.0000     0.3307     0.9770     0.9770    -0.0000
 49 O      8.5053     8.0000    -0.5053     1.8920     1.8920     0.0000
 50 H      0.7253     1.0000     0.2747     0.9727     0.9727     0.0000
 51 H      0.7903     1.0000     0.2097     1.0065     1.0065    -0.0000
 52 O      8.5595     8.0000    -0.5595     1.8795     1.8795     0.0000
 53 H      0.7193     1.0000     0.2807     0.9671     0.9671     0.0000
 54 H      0.7332     1.0000     0.2668     1.0025     1.0025     0.0000
 55 O      8.4483     8.0000    -0.4483     1.9700     1.9700    -0.0000
 56 H      0.7399     1.0000     0.2601     0.9655     0.9655    -0.0000
 57 H      0.7623     1.0000     0.2377     0.9774     0.9774    -0.0000
 58 O      8.5401     8.0000    -0.5401     1.8924     1.8924    -0.0000
 59 H      0.7577     1.0000     0.2423     1.0018     1.0018     0.0000
 60 H      0.6897     1.0000     0.3103     0.9355     0.9355    -0.0000
 61 O      8.6648     8.0000    -0.6648     1.8614     1.8614    -0.0000
 62 H      0.6944     1.0000     0.3056     0.9757     0.9757     0.0000
 63 H      0.6611     1.0000     0.3389     0.9611     0.9611    -0.0000
 64 O      8.5075     8.0000    -0.5075     1.9690     1.9690     0.0000
 65 H      0.7201     1.0000     0.2799     0.9445     0.9445     0.0000
 66 H      0.7796     1.0000     0.2204     0.9861     0.9861     0.0000
 67 O      8.4327     8.0000    -0.4327     1.9485     1.9485    -0.0000
 68 H      0.8467     1.0000     0.1533     1.0120     1.0120    -0.0000
 69 H      0.6924     1.0000     0.3076     0.9332     0.9332    -0.0000
 70 O      8.5534     8.0000    -0.5534     1.8446     1.8446    -0.0000
 71 H      0.7631     1.0000     0.2369     0.9433     0.9433     0.0000
 72 H      0.7048     1.0000     0.2952     0.9638     0.9638     0.0000
 73 O      8.5895     8.0000    -0.5895     1.9396     1.9396    -0.0000
 74 H      0.7099     1.0000     0.2901     0.9555     0.9555    -0.0000
 75 H      0.6469     1.0000     0.3531     0.8953     0.8953    -0.0000
 76 O      8.5725     8.0000    -0.5725     1.8939     1.8939     0.0000
 77 H      0.6918     1.0000     0.3082     0.9533     0.9533     0.0000
 78 H      0.6970     1.0000     0.3030     0.9485     0.9485     0.0000
 79 O      8.5457     8.0000    -0.5457     1.9063     1.9063    -0.0000
 80 H      0.7132     1.0000     0.2868     0.9846     0.9846    -0.0000
 81 H      0.7371     1.0000     0.2629     0.9816     0.9816     0.0000
 82 O      8.6388     8.0000    -0.6388     1.7847     1.7847     0.0000
 83 H      0.7117     1.0000     0.2883     0.9635     0.9635    -0.0000
 84 H      0.6841     1.0000     0.3159     0.9506     0.9506    -0.0000
 85 O      8.6112     8.0000    -0.6112     1.9065     1.9065    -0.0000
 86 H      0.7145     1.0000     0.2855     0.9913     0.9913    -0.0000
 87 H      0.6618     1.0000     0.3382     0.9283     0.9283     0.0000
 88 O      8.5089     8.0000    -0.5089     1.9709     1.9709     0.0000
 89 H      0.7208     1.0000     0.2792     0.9574     0.9574    -0.0000
 90 H      0.7249     1.0000     0.2751     0.9529     0.9529     0.0000
 91 O      8.5194     8.0000    -0.5194     1.9192     1.9192    -0.0000
 92 H      0.7595     1.0000     0.2405     1.0073     1.0073    -0.0000
 93 H      0.7185     1.0000     0.2815     0.9695     0.9695    -0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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
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445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0422 B(  0-C ,  2-H ) :   1.0520 B(  0-C ,  3-C ) :   0.3885 
B(  0-C ,  6-C ) :   0.1128 B(  0-C , 14-O ) :   0.8171 B(  3-C ,  4-H ) :   0.9577 
B(  3-C ,  5-H ) :   0.9655 B(  3-C ,  6-C ) :   0.8066 B(  6-C ,  7-H ) :   1.0046 
B(  6-C ,  8-H ) :   1.0364 B(  6-C ,  9-C ) :   0.6302 B(  9-C , 10-H ) :   1.0432 
B(  9-C , 11-H ) :   0.9720 B(  9-C , 12-O ) :   0.8044 B( 12-O , 13-H ) :   0.9464 
B( 14-O , 15-H ) :   0.9828 B( 16-O , 17-H ) :   0.8988 B( 16-O , 18-H ) :   0.9282 
B( 19-O , 20-H ) :   0.8300 B( 19-O , 21-H ) :   0.9642 B( 22-O , 23-H ) :   0.8699 
B( 22-O , 24-H ) :   0.9067 B( 25-O , 26-H ) :   0.9394 B( 25-O , 27-H ) :   0.9668 
B( 28-O , 29-H ) :   0.9981 B( 28-O , 30-H ) :   0.9050 B( 31-O , 32-H ) :   0.9205 
B( 31-O , 33-H ) :   0.9570 B( 34-O , 35-H ) :   0.8261 B( 34-O , 36-H ) :   0.9665 
B( 37-O , 38-H ) :   0.9060 B( 37-O , 39-H ) :   0.9375 B( 40-O , 41-H ) :   0.9123 
B( 40-O , 42-H ) :   0.9338 B( 43-O , 44-H ) :   0.9373 B( 43-O , 45-H ) :   0.9105 
B( 46-O , 47-H ) :   0.9358 B( 46-O , 48-H ) :   0.8850 B( 49-O , 50-H ) :   0.8801 
B( 49-O , 51-H ) :   0.9915 B( 52-O , 53-H ) :   0.9536 B( 52-O , 54-H ) :   0.9425 
B( 55-O , 56-H ) :   0.9482 B( 55-O , 57-H ) :   0.9374 B( 58-O , 59-H ) :   0.9841 
B( 58-O , 60-H ) :   0.8815 B( 61-O , 62-H ) :   0.9707 B( 61-O , 63-H ) :   0.8794 
B( 64-O , 65-H ) :   0.9118 B( 64-O , 66-H ) :   0.9710 B( 67-O , 68-H ) :   0.9960 
B( 67-O , 69-H ) :   0.9296 B( 70-O , 71-H ) :   0.9107 B( 70-O , 72-H ) :   0.8812 
B( 73-O , 74-H ) :   0.9474 B( 73-O , 75-H ) :   0.8911 B( 76-O , 77-H ) :   0.9445 
B( 76-O , 78-H ) :   0.9347 B( 79-O , 80-H ) :   0.9011 B( 79-O , 81-H ) :   0.9629 
B( 82-O , 83-H ) :   0.9388 B( 82-O , 84-H ) :   0.8483 B( 85-O , 86-H ) :   0.9214 
B( 85-O , 87-H ) :   0.9185 B( 88-O , 89-H ) :   0.9452 B( 88-O , 90-H ) :   0.9458 
B( 91-O , 92-H ) :   0.9655 B( 91-O , 93-H ) :   0.9581 

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

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

Total SCF time: 0 days 0 hours 8 min 26 sec 

Total time                  ....     506.780 sec
Sum of individual times     ....     492.385 sec  ( 97.2%)

Fock matrix formation       ....     437.685 sec  ( 86.4%)
  Split-RI-J                ....      36.161 sec  (  8.3% of F)
  Chain of spheres X        ....     368.348 sec  ( 84.2% of F)
  XC integration            ....      26.871 sec  (  6.1% of F)
    Basis function eval.    ....       5.103 sec  ( 19.0% of XC)
    Density eval.           ....      10.815 sec  ( 40.2% of XC)
    XC-Functional eval.     ....       0.263 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.176 sec  ( 26.7% of XC)
Diagonalization             ....       8.701 sec  (  1.7%)
Density matrix formation    ....       1.528 sec  (  0.3%)
Population analysis         ....       2.658 sec  (  0.5%)
Initial guess               ....       4.651 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.396 sec  (  1.9%)
SOSCF solution              ....       8.914 sec  (  1.8%)
Grid generation             ....      18.852 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 894.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2468.799777233146
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2340
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 23.0 sec)
RI-J gradient            (SHARK) ... done (  8.4 sec)
COSX-gradient                    ... done ( 93.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :   -0.036892273   -0.014455356   -0.024736413
   2   H   :    0.037629197    0.013739342   -0.005136185
   3   H   :   -0.002330427    0.002383284    0.007838848
   4   C   :    0.026153354    0.004264140    0.002027681
   5   H   :   -0.019400698   -0.013763545    0.007982085
   6   H   :    0.010134786   -0.008383738    0.002678220
   7   C   :   -0.035819544   -0.013267380   -0.026928847
   8   H   :   -0.005580678    0.020536136   -0.005578629
   9   H   :    0.026256808    0.013380186    0.004198125
  10   C   :   -0.011569181    0.007230321    0.028309742
  11   H   :   -0.001557557    0.002592167   -0.005143610
  12   H   :    0.009244197    0.003134341   -0.004332936
  13   O   :   -0.012139596   -0.013655300    0.000539611
  14   H   :    0.013949073    0.002737936   -0.004444473
  15   O   :    0.003985061    0.001984085    0.024960416
  16   H   :    0.004708093   -0.009951754   -0.005153236
  17   O   :   -0.019710619    0.018376742   -0.019165756
  18   H   :    0.005125327   -0.009133106    0.006325711
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 577   Q   :    0.090731973    0.204989528   -0.041270653
 578   Q   :    0.028029878    0.143329074    0.180601632
 579   Q   :   -0.107830490    0.093371937   -0.236597765
 580   Q   :    0.087334420   -0.234871897    0.040573786
 581   Q   :   -0.042417270   -0.047074180   -0.274067600
 582   Q   :    0.183395994    0.157336467    0.105444552
 583   Q   :   -0.135157193   -0.112311937    0.165824648
 584   Q   :   -0.164755149   -0.167926321   -0.130383664
 585   Q   :   -0.005254675    0.269062384    0.046179119
 586   Q   :    0.173399812   -0.093549556    0.093963294
 587   Q   :    0.228527515   -0.128228176   -0.123042810
 588   Q   :   -0.203719342   -0.142663568    0.157719327
 589   Q   :   -0.021898064    0.275564342   -0.020945965
 590   Q   :   -0.223860725   -0.004661650   -0.192924894
 591   Q   :   -0.013747452   -0.129036156    0.286823296
 592   Q   :    0.247002811    0.142500040   -0.093573434
 593   Q   :    0.153191005   -0.103857296    0.180377432
 594   Q   :   -0.147294793   -0.080338197   -0.199320359
 595   Q   :   -0.000043592    0.169388400    0.015470626
 596   Q   :    0.176492671   -0.096799484   -0.199749596
 597   Q   :   -0.044102783    0.251656280    0.043448110
 598   Q   :   -0.129095532   -0.149983217    0.155249283
 599   Q   :   -0.097407619    0.113933563   -0.196907754
 600   Q   :   -0.128472040   -0.105944182    0.219657662
 601   Q   :    0.222113417   -0.015399909   -0.021437420
 602   Q   :   -0.191719876   -0.039972842    0.160377179
 603   Q   :    0.201746923    0.172237394    0.010297590
 604   Q   :   -0.007967845   -0.132075994   -0.172560357
 605   Q   :    0.191563677    0.158613914   -0.176202528
 606   Q   :   -0.060413617    0.060164542    0.248315419
 607   Q   :   -0.131773830   -0.222221885   -0.080810863
 608   Q   :   -0.157700839    0.093135985    0.226437784
 609   Q   :    0.177912502   -0.246252898    0.057648657
 610   Q   :   -0.012068323    0.149652629   -0.294241396
 611   Q   :    0.145805242    0.030037691    0.251574236
 612   Q   :   -0.258592924    0.090075565   -0.044622552
 613   Q   :    0.119196256   -0.124251398   -0.196647916
 614   Q   :    0.181977929   -0.151697343   -0.105026578
 615   Q   :    0.082300380    0.280503550    0.117805622
 616   Q   :   -0.260267802   -0.131124340   -0.010318738
 617   Q   :   -0.159565973   -0.121714255   -0.173960312
 618   Q   :   -0.065346136    0.019498063    0.301166274
 619   Q   :    0.221494097    0.106225983   -0.127248551
 620   Q   :   -0.016026243    0.181821477    0.171765235
 621   Q   :    0.225052060   -0.197078176   -0.038240240
 622   Q   :   -0.202449404   -0.003298812   -0.136803840
 623   Q   :   -0.130760535   -0.034285258   -0.195263651
 624   Q   :    0.025214424    0.114781458    0.172103575
 625   Q   :    0.091002245   -0.089387682    0.030577038
 626   Q   :    0.015527186   -0.085261383   -0.289822614
 627   Q   :    0.052853192    0.317136205    0.031676033
 628   Q   :   -0.068451258   -0.228549754    0.261732264

Difference to translation invariance:
           :    0.0001512500    0.0003082177   -0.0008269484

Difference to rotation invariance:
           :   -0.0228545532    0.0149281935    0.0019538656

Norm of the cartesian gradient     ...    6.3741951625
RMS gradient                       ...    0.1468537048
MAX gradient                       ...    0.3364573342

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

Total SCF gradient time            ...      156.295 sec

One electron gradient       ....      23.016 sec  ( 14.7%)
RI-J Coulomb gradient       ....       8.417 sec  (  5.4%)
COSX gradient               ....      93.827 sec  ( 60.0%)
XC gradient                 ....      13.637 sec  (  8.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 644.9 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                                         ... final054.orca.gbw
Electron density                                ... final054.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.292067, 19.879953 19.536060)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.26396      -1.13579      -0.56982
Nuclear contribution   :     15.26237       2.08515      14.55928
                        -----------------------------------------
Total Dipole Moment    :     14.99841       0.94936      13.98947
                        -----------------------------------------
Magnitude (a.u.)       :     20.53190
Magnitude (Debye)      :     52.18794



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002073     0.001927     0.001662 
Rotational constants in MHz :    62.143558    57.771484    49.812395 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -16.710089    11.517849    -3.109813 
x,y,z [Debye]:   -42.473672    29.276044    -7.904516 

 

Timings for individual modules:

Sum of individual times         ...      683.953 sec (=  11.399 min)
GTO integral calculation        ...       11.757 sec (=   0.196 min)   1.7 %
SCF iterations                  ...      511.450 sec (=   8.524 min)  74.8 %
SCF Gradient evaluation         ...      160.746 sec (=   2.679 min)  23.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 31 seconds 284 msec
