
                                 *****************
                                 * 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 = final061.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  11.49  11.06  12.03  #1
| 28>   H  12.32  10.68  11.47  #2
| 29>   H  10.81  10.24  12.25  #3
| 30>   C  10.62  12.22  11.45  #4
| 31>   H  9.94  12.62  12.23  #5
| 32>   H  11.45  12.93  11.25  #6
| 33>   C  9.75  11.87  10.17  #7
| 34>   H  9.87  12.73  9.53  #8
| 35>   H  8.69  11.94  10.29  #9
| 36>   C  10.23  10.71  9.37  #10
| 37>   H  11.25  10.88  9.09  #11
| 38>   H  9.64  10.67  8.44  #12
| 39>   O  10.02  9.47  10  #13
| 40>   H  10.45  8.81  9.44  #14
| 41>   O  11.99  11.51  13.29  #15
| 42>   H  13.04  11.5  13.28  #16
| 43>   O  14.94  11.48  12.87  #17
| 44>   H  14.85  10.79  12.2  #18
| 45>   H  15.38  11.04  13.56  #19
| 46>   O  10.09  7.42  8.05  #20
| 47>   H  10.84  7.86  7.7  #21
| 48>   H  9.28  7.88  7.73  #22
| 49>   O  9.93  9.87  14.96  #23
| 50>   H  9.46  10.44  15.55  #24
| 51>   H  10.85  10.2  14.83  #25
| 52>   O  13.8  14.05  9.87  #26
| 53>   H  13.05  14.55  9.54  #27
| 54>   H  14.02  14.53  10.71  #28
| 55>   O  14.5  9.69  10.84  #29
| 56>   H  14.04  8.84  10.96  #30
| 57>   H  14.04  10.18  10.14  #31
| 58>   O  12.17  5.95  9.28  #32
| 59>   H  13.02  5.58  8.93  #33
| 60>   H  11.8  6.46  8.54  #34
| 61>   O  12.5  7.9  7.26  #35
| 62>   H  13.39  7.93  7.65  #36
| 63>   H  12.67  7.85  6.3  #37
| 64>   O  8.54  15.71  11.67  #38
| 65>   H  8.2  15.02  12.24  #39
| 66>   H  8.55  16.46  12.3  #40
| 67>   O  7.91  5.85  6.04  #41
| 68>   H  7.74  6.72  6.4  #42
| 69>   H  8.16  5.36  6.85  #43
| 70>   O  10.29  9.98  6.28  #44
| 71>   H  10.98  10.67  6.28  #45
| 72>   H  9.84  9.97  5.39  #46
| 73>   O  14.92  9.53  15.03  #47
| 74>   H  14.82  8.65  14.74  #48
| 75>   H  15.89  9.59  15.12  #49
| 76>   O  7.23  8.24  7.04  #50
| 77>   H  7.22  9.02  6.42  #51
| 78>   H  6.7  8.51  7.75  #52
| 79>   O  14  11.59  8.73  #53
| 80>   H  14.15  12.34  9.32  #54
| 81>   H  14.8  11.69  8.17  #55
| 82>   O  12.3  11.83  6.45  #56
| 83>   H  12.92  11.83  7.21  #57
| 84>   H  12.28  12.83  6.34  #58
| 85>   O  16.04  14.66  8.37  #59
| 86>   H  15.32  14.29  8.92  #60
| 87>   H  15.58  14.89  7.54  #61
| 88>   O  11.74  12.83  15.68  #62
| 89>   H  11.95  12.34  14.9  #63
| 90>   H  10.8  12.83  15.85  #64
| 91>   O  10.26  7.86  12.94  #65
| 92>   H  9.55  8.16  12.35  #66
| 93>   H  10.15  8.49  13.68  #67
| 94>   O  16.74  8.61  10.07  #68
| 95>   H  16.89  7.9  10.66  #69
| 96>   H  15.95  9.04  10.44  #70
| 97>   O  8.01  9.23  11.51  #71
| 98>   H  7.15  9.66  11.52  #72
| 99>   H  8.57  9.52  10.77  #73
|100>   O  12.62  16.26  8.45  #74
|101>   H  12.23  15.77  7.76  #75
|102>   H  11.84  16.54  9.03  #76
|103>   O  12.91  7.49  11.47  #77
|104>   H  12.75  6.92  10.71  #78
|105>   H  12.02  7.72  11.79  #79
|106>   O  8.45  12.24  5.7  #80
|107>   H  7.57  11.94  5.88  #81
|108>   H  8.92  11.53  6.17  #82
|109>   O  8.94  11.52  17.15  #83
|110>   H  8.47  12.31  16.97  #84
|111>   H  8.48  11.02  17.84  #85
|112>   O  11.43  7.97  16.96  #86
|113>   H  10.84  8.45  16.41  #87
|114>   H  11.92  8.72  17.27  #88
|115>   O  17.2  15.59  11.33  #89
|116>   H  16.21  15.58  11.32  #90
|117>   H  17.48  14.88  11.9  #91
|118>   O  7.66  13.55  13.5  #92
|119>   H  7.41  12.72  13.06  #93
|120>   H  6.82  13.98  13.76  #94
|121>   O  14.68  14.23  12.53  #95
|122>   H  15.15  14.55  13.28  #96
|123>   H  14.93  13.31  12.49  #97
|124>   O  7.03  8.75  14.98  #98
|125>   H  6.6  8.1  14.44  #99
|126>   H  7.64  9.14  14.37  #100
|127>   O  17.23  11.03  15.07  #101
|128>   H  17.4  11.22  16.01  #102
|129>   H  17.77  10.24  14.83  #103
|130>   Q  0.6645  15.41$  7.46$  7.3$
|131>   Q  0.6645  15.55$  8.27$  8.62$
|132>   Q  -1.3290  15.23$  8.07$  7.85$
|133>   Q  0.6645  3.22$  13.62$  16.49$
|134>   Q  0.6645  3.6$  12.13$  16.61$
|135>   Q  -1.3290  3.07$  12.8$  16.64$
|136>   Q  0.6645  13.01$  1.8$  7.29$
|137>   Q  0.6645  11.94$  3$  6.94$
|138>   Q  -1.3290  12.57$  2.54$  7.38$
|139>   Q  0.6645  11.86$  6.94$  4.18$
|140>   Q  0.6645  11.48$  8.26$  4.85$
|141>   Q  -1.3290  12$  7.68$  4.5$
|142>   Q  0.6645  18.4$  5.52$  7.04$
|143>   Q  0.6645  19.13$  5.39$  8.4$
|144>   Q  -1.3290  19.06$  5.4$  7.58$
|145>   Q  0.6645  10.61$  18.09$  10.03$
|146>   Q  0.6645  9.34$  19.02$  10.4$
|147>   Q  -1.3290  10.18$  18.79$  10.23$
|148>   Q  0.6645  4.21$  12.01$  14.31$
|149>   Q  0.6645  5.37$  11.6$  15.32$
|150>   Q  -1.3290  4.76$  11.49$  14.74$
|151>   Q  0.6645  4.93$  4.32$  10.67$
|152>   Q  0.6645  6.45$  4.55$  10.33$
|153>   Q  -1.3290  5.75$  4.09$  10.51$
|154>   Q  0.6645  8.71$  15.47$  6.04$
|155>   Q  0.6645  8.4$  14.09$  6.58$
|156>   Q  -1.3290  8.76$  14.88$  6.61$
|157>   Q  0.6645  16.51$  17.79$  10.18$
|158>   Q  0.6645  15.96$  19.1$  10.65$
|159>   Q  -1.3290  15.95$  18.26$  10.54$
|160>   Q  0.6645  13.05$  14.85$  13.16$
|161>   Q  0.6645  11.75$  15.45$  13.86$
|162>   Q  -1.3290  12.4$  15.41$  13.28$
|163>   Q  0.6645  5.2$  6.58$  3.5$
|164>   Q  0.6645  6.5$  6.99$  3.97$
|165>   Q  -1.3290  5.69$  7.11$  3.93$
|166>   Q  0.6645  10.23$  19.59$  8.32$
|167>   Q  0.6645  10.61$  19.4$  6.87$
|168>   Q  -1.3290  10.1$  19.56$  7.51$
|169>   Q  0.6645  17.16$  4.5$  16.14$
|170>   Q  0.6645  16.23$  4.17$  14.93$
|171>   Q  -1.3290  16.8$  4.61$  15.32$
|172>   Q  0.6645  9.14$  4.15$  15.77$
|173>   Q  0.6645  8.85$  3.1$  16.91$
|174>   Q  -1.3290  9.29$  3.52$  16.31$
|175>   Q  0.6645  4.26$  15.85$  16.59$
|176>   Q  0.6645  4.31$  15.1$  15.3$
|177>   Q  -1.3290  3.94$  15.35$  15.99$
|178>   Q  0.6645  9.8$  17.32$  4.7$
|179>   Q  0.6645  8.62$  16.8$  3.69$
|180>   Q  -1.3290  9.23$  16.76$  4.34$
|181>   Q  0.6645  6.14$  15.46$  8.28$
|182>   Q  0.6645  5$  14.46$  8.8$
|183>   Q  -1.3290  5.49$  14.9$  8.22$
|184>   Q  0.6645  19.39$  11.35$  8.22$
|185>   Q  0.6645  18.74$  12.63$  8.83$
|186>   Q  -1.3290  18.88$  11.78$  8.77$
|187>   Q  0.6645  17.75$  5.61$  11.04$
|188>   Q  0.6645  16.37$  5.17$  11.26$
|189>   Q  -1.3290  16.99$  5.72$  11.28$
|190>   Q  0.6645  17.57$  7.46$  14.67$
|191>   Q  0.6645  17.63$  7.93$  16.06$
|192>   Q  -1.3290  17.67$  8.03$  15.23$
|193>   Q  0.6645  14.83$  4.18$  9.4$
|194>   Q  0.6645  13.9$  3.76$  8.24$
|195>   Q  -1.3290  14.48$  4.22$  8.63$
|196>   Q  0.6645  2.41$  10.73$  8.43$
|197>   Q  0.6645  1.69$  10.24$  9.7$
|198>   Q  -1.3290  1.73$  10.49$  8.9$
|199>   Q  0.6645  8.89$  17.37$  16.15$
|200>   Q  0.6645  9.79$  17.23$  14.93$
|201>   Q  -1.3290  9.55$  17.07$  15.68$
|202>   Q  0.6645  11.32$  21.86$  11.34$
|203>   Q  0.6645  10.36$  20.97$  10.56$
|204>   Q  -1.3290  10.98$  21.52$  10.65$
|205>   Q  0.6645  3.63$  10.71$  11.37$
|206>   Q  0.6645  2.69$  10.3$  12.53$
|207>   Q  -1.3290  2.96$  10.79$  11.86$
|208>   Q  0.6645  14.97$  12.87$  17.81$
|209>   Q  0.6645  15.07$  11.55$  16.95$
|210>   Q  -1.3290  15.28$  12.37$  17.2$
|211>   Q  0.6645  16.1$  15.39$  4.87$
|212>   Q  0.6645  15.11$  15.34$  3.7$
|213>   Q  -1.3290  15.35$  15.4$  4.52$
|214>   Q  0.6645  13.71$  14.46$  19.99$
|215>   Q  0.6645  15.29$  14.21$  20.1$
|216>   Q  -1.3290  14.53$  14.38$  19.7$
|217>   Q  0.6645  5.91$  11.13$  13.26$
|218>   Q  0.6645  6.02$  11.8$  11.83$
|219>   Q  -1.3290  6.27$  11.34$  12.5$
|220>   Q  0.6645  6.93$  21.77$  12.88$
|221>   Q  0.6645  8.22$  21.1$  13.46$
|222>   Q  -1.3290  7.38$  21.16$  13.27$
|223>   Q  0.6645  2.58$  13.82$  13.22$
|224>   Q  0.6645  3$  12.5$  12.52$
|225>   Q  -1.3290  3.02$  13.13$  13.11$
|226>   Q  0.6645  20.27$  17.25$  15.58$
|227>   Q  0.6645  19.54$  15.84$  15.72$
|228>   Q  -1.3290  19.63$  16.67$  15.49$
|229>   Q  0.6645  10.86$  5.11$  18.32$
|230>   Q  0.6645  10.64$  6.64$  17.92$
|231>   Q  -1.3290  10.51$  5.89$  18.34$
|232>   Q  0.6645  11.7$  19.49$  14.25$
|233>   Q  0.6645  11.86$  18.91$  12.89$
|234>   Q  -1.3290  11.51$  18.98$  13.64$
|235>   Q  0.6645  4.63$  14.22$  13.48$
|236>   Q  0.6645  5.45$  15.58$  13.53$
|237>   Q  -1.3290  5.22$  14.8$  13.76$
|238>   Q  0.6645  0.28$  11.29$  6.36$
|239>   Q  0.6645  1.52$  11.68$  5.61$
|240>   Q  -1.3290  0.86$  11.83$  6.11$
|241>   Q  0.6645  2.39$  8.8$  14.46$
|242>   Q  0.6645  1.23$  8.53$  13.48$
|243>   Q  -1.3290  2.04$  8.78$  13.69$
|244>   Q  0.6645  18.99$  13.24$  16.03$
|245>   Q  0.6645  20.14$  12.14$  15.92$
|246>   Q  -1.3290  19.51$  12.6$  16.29$
|247>   Q  0.6645  6.86$  1.42$  7.68$
|248>   Q  0.6645  5.83$  2.48$  7.41$
|249>   Q  -1.3290  6.13$  1.85$  7.83$
|250>   Q  0.6645  6.34$  15$  3.06$
|251>   Q  0.6645  6.27$  16.03$  4.21$
|252>   Q  -1.3290  6.07$  15.34$  3.77$
|253>   Q  0.6645  12.22$  11.6$  2.42$
|254>   Q  0.6645  11.12$  12.61$  2.39$
|255>   Q  -1.3290  11.81$  12.25$  2.1$
|256>   Q  0.6645  3.98$  8.08$  15.57$
|257>   Q  0.6645  4.14$  9.64$  15.32$
|258>   Q  -1.3290  3.84$  8.92$  15.71$
|259>   Q  0.6645  11.76$  2.66$  4.59$
|260>   Q  0.6645  11.15$  4.01$  4.42$
|261>   Q  -1.3290  11.43$  3.38$  4.87$
|262>   Q  0.6645  20.26$  6.84$  10.33$
|263>   Q  0.6645  20.62$  5.53$  11.1$
|264>   Q  -1.3290  20.18$  6.03$  10.54$
|265>   Q  0.6645  17.24$  16.74$  20.05$
|266>   Q  0.6645  15.8$  16.48$  19.84$
|267>   Q  -1.3290  16.46$  16.83$  20.24$
|268>   Q  0.6645  7.12$  5.95$  18.35$
|269>   Q  0.6645  8.48$  5.28$  17.84$
|270>   Q  -1.3290  7.71$  5.71$  17.78$
|271>   Q  0.6645  4.5$  11.55$  7.17$
|272>   Q  0.6645  4.39$  10.16$  7.82$
|273>   Q  -1.3290  4.45$  10.99$  7.83$
|274>   Q  0.6645  16.81$  6.59$  5.47$
|275>   Q  0.6645  15.8$  5.52$  6.07$
|276>   Q  -1.3290  16.46$  6.09$  6.07$
|277>   Q  0.6645  12.11$  18.08$  5.99$
|278>   Q  0.6645  11.66$  18.97$  4.95$
|279>   Q  -1.3290  11.54$  18.5$  5.58$
|280>   Q  0.6645  17.7$  16.29$  8.62$
|281>   Q  0.6645  18.8$  17$  9.32$
|282>   Q  -1.3290  18.07$  16.96$  8.93$
|283>   Q  0.6645  4.54$  5.8$  16$
|284>   Q  0.6645  3.4$  5.88$  14.94$
|285>   Q  -1.3290  4.08$  6.15$  15.36$
|286>   Q  0.6645  12.72$  21.14$  16.23$
|287>   Q  0.6645  12.54$  19.48$  16.13$
|288>   Q  -1.3290  12.31$  20.37$  16.16$
|289>   Q  0.6645  18.91$  5.03$  14.82$
|290>   Q  0.6645  19.94$  4.28$  15.62$
|291>   Q  -1.3290  19.66$  4.9$  15.12$
|292>   Q  0.6645  4.75$  7.77$  11.9$
|293>   Q  0.6645  3.26$  8.43$  11.95$
|294>   Q  -1.3290  3.97$  8.05$  11.58$
|295>   Q  0.6645  15.48$  1.71$  14.53$
|296>   Q  0.6645  14.2$  2.58$  14.95$
|297>   Q  -1.3290  15.04$  2.39$  14.81$
|298>   Q  0.6645  11.86$  15.06$  5.24$
|299>   Q  0.6645  10.67$  14.89$  6.32$
|300>   Q  -1.3290  11.49$  14.81$  5.99$
|301>   Q  0.6645  16$  20.07$  14.8$
|302>   Q  0.6645  16.35$  18.64$  14.32$
|303>   Q  -1.3290  16.02$  19.25$  14.86$
|304>   Q  0.6645  13.25$  16.93$  16.17$
|305>   Q  0.6645  14.09$  17.94$  15.32$
|306>   Q  -1.3290  13.51$  17.7$  15.94$
|307>   Q  0.6645  1.69$  8.54$  8.35$
|308>   Q  0.6645  1.43$  6.95$  8.23$
|309>   Q  -1.3290  1.61$  7.76$  7.95$
|310>   Q  0.6645  20.94$  10.84$  11.78$
|311>   Q  0.6645  22.5$  11.2$  12.01$
|312>   Q  -1.3290  21.67$  11.04$  12.21$
|313>   Q  0.6645  8.51$  15.99$  19.21$
|314>   Q  0.6645  9.42$  15.1$  19.97$
|315>   Q  -1.3290  8.75$  15.26$  19.56$
|316>   Q  0.6645  7.4$  3.48$  8.61$
|317>   Q  0.6645  8.62$  4.2$  9.04$
|318>   Q  -1.3290  7.98$  4.03$  8.54$
|319>   Q  0.6645  4.36$  5.5$  6.71$
|320>   Q  0.6645  5.08$  6.68$  5.92$
|321>   Q  -1.3290  4.47$  6.3$  6.43$
|322>   Q  0.6645  5.66$  14.04$  0.64$
|323>   Q  0.6645  5.96$  13.09$  1.72$
|324>   Q  -1.3290  6.06$  13.81$  1.34$
|325>   Q  0.6645  13.9$  14.74$  17.45$
|326>   Q  0.6645  12.88$  14.17$  16.51$
|327>   Q  -1.3290  13.49$  14.7$  16.74$
|328>   Q  0.6645  2.09$  13.84$  6.27$
|329>   Q  0.6645  3.59$  14.02$  6.2$
|330>   Q  -1.3290  2.79$  14.25$  6.07$
|331>   Q  0.6645  9.79$  7.01$  20.44$
|332>   Q  0.6645  9.49$  5.58$  21.04$
|333>   Q  -1.3290  9.6$  6.44$  21.04$
|334>   Q  0.6645  10.45$  11.89$  20.63$
|335>   Q  0.6645  10.95$  11.59$  22.09$
|336>   Q  -1.3290  10.59$  11.4$  21.35$
|337>   Q  0.6645  9.21$  12.91$  4.25$
|338>   Q  0.6645  9.59$  14.33$  4.01$
|339>   Q  -1.3290  9.6$  13.52$  3.83$
|340>   Q  0.6645  2.87$  15.09$  3.91$
|341>   Q  0.6645  4.03$  15.97$  4.07$
|342>   Q  -1.3290  3.29$  15.81$  3.81$
|343>   Q  0.6645  15.64$  3.13$  11.63$
|344>   Q  0.6645  14.2$  3.81$  11.72$
|345>   Q  -1.3290  15.02$  3.69$  11.43$
|346>   Q  0.6645  14.6$  22.01$  12.4$
|347>   Q  0.6645  14.32$  20.55$  12.97$
|348>   Q  -1.3290  14.36$  21.39$  12.95$
|349>   Q  0.6645  3.91$  16.69$  8.28$
|350>   Q  0.6645  2.69$  17.24$  8.99$
|351>   Q  -1.3290  3.44$  16.89$  8.96$
|352>   Q  0.6645  4.73$  17.73$  10.39$
|353>   Q  0.6645  5.42$  17.94$  11.76$
|354>   Q  -1.3290  5.17$  18.15$  10.99$
|355>   Q  0.6645  5.37$  3.59$  13.02$
|356>   Q  0.6645  4.38$  2.57$  13.73$
|357>   Q  -1.3290  4.63$  3.32$  13.4$
|358>   Q  0.6645  12.48$  0.69$  13.31$
|359>   Q  0.6645  11.9$  2.05$  12.86$
|360>   Q  -1.3290  11.89$  1.22$  12.99$
|361>   Q  0.6645  11.29$  3.13$  15.77$
|362>   Q  0.6645  12.52$  3.97$  15.71$
|363>   Q  -1.3290  12.1$  3.22$  15.65$
|364>   Q  0.6645  13.9$  17.09$  7.31$
|365>   Q  0.6645  14.33$  16.63$  5.95$
|366>   Q  -1.3290  14.1$  17.22$  6.49$
|367>   Q  0.6645  12.11$  4.27$  13.33$
|368>   Q  0.6645  11.75$  4.26$  11.86$
|369>   Q  -1.3290  12.18$  4.01$  12.54$
|370>   Q  0.6645  3.76$  3.02$  7.87$
|371>   Q  0.6645  4.65$  4.26$  8.59$
|372>   Q  -1.3290  3.99$  3.87$  8.12$
|373>   Q  0.6645  7.63$  7.05$  10.77$
|374>   Q  0.6645  8.7$  5.83$  10.77$
|375>   Q  -1.3290  7.93$  6.23$  10.8$
|376>   Q  0.6645  20.96$  7.21$  13.77$
|377>   Q  0.6645  20.77$  8.71$  14.06$
|378>   Q  -1.3290  21.03$  8.04$  13.62$
|379>   Q  0.6645  7.74$  16.32$  9.72$
|380>   Q  0.6645  8.18$  16.22$  8.32$
|381>   Q  -1.3290  7.66$  16.42$  8.92$
|382>   Q  0.6645  17.75$  9.37$  20.24$
|383>   Q  0.6645  18.45$  9.99$  19.05$
|384>   Q  -1.3290  17.86$  9.53$  19.42$
|385>   Q  0.6645  2.28$  7.79$  6.08$
|386>   Q  0.6645  3.01$  7.12$  5.09$
|387>   Q  -1.3290  2.51$  7.74$  5.3$
|388>   Q  0.6645  8.41$  11.94$  22$
|389>   Q  0.6645  7.26$  13.13$  21.93$
|390>   Q  -1.3290  7.8$  12.48$  21.63$
|391>   Q  0.6645  13.48$  9.91$  3.93$
|392>   Q  0.6645  12.75$  10.91$  4.93$
|393>   Q  -1.3290  13$  10.58$  4.17$
|394>   Q  0.6645  17.87$  16.78$  16.85$
|395>   Q  0.6645  17.31$  17.35$  18.17$
|396>   Q  -1.3290  17.68$  16.78$  17.69$
|397>   Q  0.6645  5.9$  0.49$  10.7$
|398>   Q  0.6645  6.06$  2.01$  11.03$
|399>   Q  -1.3290  6.22$  1.18$  11.08$
|400>   Q  0.6645  6.79$  17.79$  17.01$
|401>   Q  0.6645  7$  19.01$  16.05$
|402>   Q  -1.3290  7.18$  18.23$  16.4$
|403>   Q  0.6645  8.51$  15.13$  0.03$
|404>   Q  0.6645  9.38$  14.58$  1.14$
|405>   Q  -1.3290  9.06$  15.17$  0.66$
|406>   Q  0.6645  8.57$  10.07$  2.37$
|407>   Q  0.6645  7.89$  9.5$  1.11$
|408>   Q  -1.3290  8.09$  10.09$  1.69$
|409>   Q  0.6645  14.47$  10.26$  -0.01$
|410>   Q  0.6645  13.4$  9.23$  -0.5$
|411>   Q  -1.3290  14$  9.53$  0.02$
|412>   Q  0.6645  3.59$  6.32$  10.92$
|413>   Q  0.6645  2.75$  5.1$  10.63$
|414>   Q  -1.3290  3.43$  5.52$  10.83$
|415>   Q  0.6645  12.86$  16.98$  3.5$
|416>   Q  0.6645  11.35$  16.84$  3.31$
|417>   Q  -1.3290  12.13$  16.55$  3.5$
|418>   Q  0.6645  13.5$  6.15$  15.16$
|419>   Q  0.6645  12.42$  6.55$  16.2$
|420>   Q  -1.3290  12.91$  6.03$  15.75$
|421>   Q  0.6645  14.81$  15.46$  15.38$
|422>   Q  0.6645  16.36$  15.18$  15.02$
|423>   Q  -1.3290  15.58$  15.6$  15.02$
|424>   Q  0.6645  7.24$  13.88$  19.21$
|425>   Q  0.6645  5.67$  13.87$  19.53$
|426>   Q  -1.3290  6.38$  13.84$  19.01$
|427>   Q  0.6645  14.59$  11.67$  3.93$
|428>   Q  0.6645  15.1$  13.08$  3.34$
|429>   Q  -1.3290  15.17$  12.26$  3.64$
|430>   Q  0.6645  7.29$  18.15$  8.07$
|431>   Q  0.6645  8.23$  19$  7.14$
|432>   Q  -1.3290  7.5$  18.64$  7.39$
|433>   Q  0.6645  5.83$  21.44$  7.62$
|434>   Q  0.6645  6.21$  19.92$  7.62$
|435>   Q  -1.3290  5.7$  20.61$  7.78$
|436>   Q  0.6645  12.61$  15.39$  1.76$
|437>   Q  0.6645  12.63$  13.89$  1.41$
|438>   Q  -1.3290  12.85$  14.72$  1.32$
|439>   Q  0.6645  9.81$  1.84$  12.14$
|440>   Q  0.6645  8.39$  1.35$  11.65$
|441>   Q  -1.3290  9$  1.67$  12.21$
|442>   Q  0.6645  13.36$  17.45$  12.51$
|443>   Q  0.6645  14.54$  18.01$  11.63$
|444>   Q  -1.3290  13.75$  18.05$  12.02$
|445>   Q  0.6645  14.08$  8.61$  1.95$
|446>   Q  0.6645  13.64$  7.88$  3.31$
|447>   Q  -1.3290  14.12$  8.36$  2.78$
|448>   Q  0.6645  17.93$  13.73$  14.04$
|449>   Q  0.6645  17.28$  13.1$  15.25$
|450>   Q  -1.3290  17.57$  13.75$  14.8$
|451>   Q  0.6645  6.97$  17.5$  2.03$
|452>   Q  0.6645  8.25$  16.64$  1.58$
|453>   Q  -1.3290  7.81$  17.27$  2$
|454>   Q  0.6645  21$  14.25$  10.5$
|455>   Q  0.6645  20.7$  15.65$  11.07$
|456>   Q  -1.3290  20.62$  14.81$  11.01$
|457>   Q  0.6645  4.26$  8.04$  9.22$
|458>   Q  0.6645  4.41$  7.57$  7.79$
|459>   Q  -1.3290  4.52$  8.1$  8.42$
|460>   Q  0.6645  9.7$  18.39$  13.3$
|461>   Q  0.6645  8.45$  18.94$  12.63$
|462>   Q  -1.3290  8.88$  18.38$  13.08$
|463>   Q  0.6645  11.1$  16.92$  17.77$
|464>   Q  0.6645  10.73$  18.02$  18.77$
|465>   Q  -1.3290  11.06$  17.28$  18.52$
|466>   Q  0.6645  11.92$  8.42$  19.42$
|467>   Q  0.6645  13.3$  9.14$  18.91$
|468>   Q  -1.3290  12.78$  8.62$  19.38$
|469>   Q  0.6645  16.23$  11.82$  20.97$
|470>   Q  0.6645  16.15$  10.89$  19.91$
|471>   Q  -1.3290  16.02$  11.08$  20.68$
|472>   Q  0.6645  22.06$  12.23$  15.03$
|473>   Q  0.6645  21.65$  11.23$  14.14$
|474>   Q  -1.3290  21.67$  11.57$  14.88$
|475>   Q  0.6645  7.41$  5.42$  2.95$
|476>   Q  0.6645  8.1$  5.83$  4.34$
|477>   Q  -1.3290  7.97$  5.83$  3.47$
|478>   Q  0.6645  6.35$  6.28$  12.53$
|479>   Q  0.6645  5.15$  6.4$  13.53$
|480>   Q  -1.3290  5.8$  6.69$  13.02$
|481>   Q  0.6645  4.85$  12.27$  9.7$
|482>   Q  0.6645  4.3$  13.15$  10.79$
|483>   Q  -1.3290  4.92$  12.73$  10.4$
|484>   Q  0.6645  5.66$  13.64$  6.64$
|485>   Q  0.6645  5.59$  13.4$  5.1$
|486>   Q  -1.3290  5.54$  13.15$  5.9$
|487>   Q  0.6645  16.31$  19.01$  16.82$
|488>   Q  0.6645  16.31$  20.12$  17.88$
|489>   Q  -1.3290  16.33$  19.32$  17.62$
|490>   Q  0.6645  4.98$  3.66$  5.55$
|491>   Q  0.6645  6.38$  4.14$  5.7$
|492>   Q  -1.3290  5.76$  3.63$  5.85$
|493>   Q  0.6645  10.76$  5.13$  9.98$
|494>   Q  0.6645  10.39$  3.62$  10.03$
|495>   Q  -1.3290  10.31$  4.45$  10.25$
|496>   Q  0.6645  12.91$  18.07$  18.78$
|497>   Q  0.6645  14.37$  18.56$  18.37$
|498>   Q  -1.3290  13.72$  18.29$  18.89$
|499>   Q  0.6645  17.26$  8.08$  18.25$
|500>   Q  0.6645  16.21$  7.02$  17.88$
|501>   Q  -1.3290  16.91$  7.46$  17.79$
|502>   Q  0.6645  13.32$  19.32$  10.2$
|503>   Q  0.6645  12.42$  20.29$  9.44$
|504>   Q  -1.3290  13.1$  19.8$  9.56$
|505>   Q  0.6645  8.61$  14$  14.98$
|506>   Q  0.6645  9.05$  15.13$  15.88$
|507>   Q  -1.3290  8.93$  14.32$  15.68$
|508>   Q  0.6645  17.89$  17.4$  12.34$
|509>   Q  0.6645  18.25$  17.16$  13.77$
|510>   Q  -1.3290  18.02$  17.62$  13.13$
|511>   Q  0.6645  18.83$  12.43$  12.33$
|512>   Q  0.6645  19.31$  13.84$  12.14$
|513>   Q  -1.3290  18.74$  13.29$  12.35$
|514>   Q  0.6645  9.99$  5.61$  2.9$
|515>   Q  0.6645  11.58$  5.64$  2.42$
|516>   Q  -1.3290  10.88$  5.56$  2.96$
|517>   Q  0.6645  7.68$  7.34$  1.91$
|518>   Q  0.6645  8.02$  6.93$  0.4$
|519>   Q  -1.3290  7.69$  7.41$  1.04$
|520>   Q  0.6645  14.05$  6.84$  13.17$
|521>   Q  0.6645  15.37$  6.26$  13.88$
|522>   Q  -1.3290  14.65$  6.73$  13.84$
|523>   Q  0.6645  14.88$  20.27$  8.74$
|524>   Q  0.6645  16.05$  19.8$  7.78$
|525>   Q  -1.3290  15.55$  20.37$  8.19$
|526>   Q  0.6645  7.66$  20.37$  11.63$
|527>   Q  0.6645  7.02$  19.31$  10.85$
|528>   Q  -1.3290  7.63$  19.85$  11.01$
|529>   Q  0.6645  10.42$  9.51$  0.46$
|530>   Q  0.6645  10.06$  7.99$  0.47$
|531>   Q  -1.3290  10.41$  8.71$  0.78$
|532>   Q  0.6645  10.25$  12.39$  18.51$
|533>   Q  0.6645  11.16$  13.56$  18.91$
|534>   Q  -1.3290  10.85$  12.79$  18.96$
|535>   Q  0.6645  0.32$  13.8$  8.42$
|536>   Q  0.6645  0.52$  12.49$  9.16$
|537>   Q  -1.3290  0.48$  13.32$  9.07$
|538>   Q  0.6645  12.23$  14.87$  21.19$
|539>   Q  0.6645  11.74$  15.88$  20.1$
|540>   Q  -1.3290  11.86$  15.11$  20.45$
|541>   Q  0.6645  2.04$  14.07$  9.81$
|542>   Q  0.6645  3.05$  15.14$  9.81$
|543>   Q  -1.3290  2.74$  14.41$  10.05$
|544>   Q  0.6645  10.44$  8.83$  3.14$
|545>   Q  0.6645  9.33$  8.25$  3.94$
|546>   Q  -1.3290  9.8$  8.87$  3.7$
|547>   Q  0.6645  10.62$  1.46$  9.51$
|548>   Q  0.6645  11.3$  2.42$  8.49$
|549>   Q  -1.3290  10.67$  2.15$  9.02$
|550>   Q  0.6645  17.67$  14.25$  8.93$
|551>   Q  0.6645  18.99$  14.43$  9.87$
|552>   Q  -1.3290  18.53$  14.31$  9.12$
|553>   Q  0.6645  6.63$  10.66$  4.27$
|554>   Q  0.6645  5.88$  9.52$  4.58$
|555>   Q  -1.3290  6.52$  10.01$  4.7$
|556>   Q  0.6645  19.76$  5.99$  16.68$
|557>   Q  0.6645  18.68$  6.38$  17.67$
|558>   Q  -1.3290  19.41$  6.07$  17.43$
|559>   Q  0.6645  9.19$  -0.16$  7.4$
|560>   Q  0.6645  9.26$  1.36$  7.89$
|561>   Q  -1.3290  8.92$  0.65$  7.48$
|562>   Q  0.6645  8.08$  4.51$  13.49$
|563>   Q  0.6645  7.96$  3.04$  13.03$
|564>   Q  -1.3290  7.69$  3.74$  13.41$
|565>   Q  0.6645  5.39$  17.95$  13.93$
|566>   Q  0.6645  6.76$  17.37$  14.14$
|567>   Q  -1.3290  6.02$  17.47$  13.73$
|568>   Q  0.6645  6.24$  18.9$  4.08$
|569>   Q  0.6645  6.81$  18.5$  5.46$
|570>   Q  -1.3290  6.36$  18.39$  4.75$
|571>   Q  0.6645  12.88$  10.91$  17.09$
|572>   Q  0.6645  13.83$  9.9$  16.36$
|573>   Q  -1.3290  13.36$  10.2$  17$
|574>   Q  0.6645  16.09$  9.87$  7.17$
|575>   Q  0.6645  16.77$  10.86$  8.18$
|576>   Q  -1.3290  16.4$  10.6$  7.46$
|577>   Q  0.6645  7.38$  11.11$  19.87$
|578>   Q  0.6645  6.88$  9.71$  19.53$
|579>   Q  -1.3290  7.32$  10.4$  19.37$
|580>   Q  0.6645  4.83$  17.48$  5.99$
|581>   Q  0.6645  3.6$  16.58$  6.18$
|582>   Q  -1.3290  4.07$  17.26$  6.35$
|583>   Q  0.6645  5.81$  15.68$  18.12$
|584>   Q  0.6645  5.4$  17.09$  18.89$
|585>   Q  -1.3290  5.53$  16.53$  18.2$
|586>   Q  0.6645  17.03$  10.98$  0.98$
|587>   Q  0.6645  16.61$  10.74$  2.45$
|588>   Q  -1.3290  17.15$  10.79$  1.8$
|589>   Q  0.6645  14.61$  20.33$  5.76$
|590>   Q  0.6645  14.4$  18.8$  5.57$
|591>   Q  -1.3290  14.57$  19.6$  5.31$
|592>   Q  0.6645  18.45$  9.88$  11.69$
|593>   Q  0.6645  18.66$  10.78$  10.49$
|594>   Q  -1.3290  18.78$  10.53$  11.3$
|595>   Q  0.6645  2.95$  10.08$  4.77$
|596>   Q  0.6645  3.51$  11.51$  4.37$
|597>   Q  -1.3290  2.92$  10.93$  4.6$
|598>   Q  0.6645  10.16$  15.91$  10.91$
|599>   Q  0.6645  11.48$  15.94$  11.37$
|600>   Q  -1.3290  10.93$  16.08$  10.79$
|601>   Q  0.6645  16.37$  3.6$  7.66$
|602>   Q  0.6645  17.98$  3.57$  7.38$
|603>   Q  -1.3290  17.2$  3.32$  7.66$
|604>   Q  0.6645  4.9$  3.64$  15.93$
|605>   Q  0.6645  6.06$  4.27$  16.9$
|606>   Q  -1.3290  5.33$  3.88$  16.66$
|607>   Q  0.6645  17.91$  19.26$  6.76$
|608>   Q  0.6645  17.4$  18.21$  7.77$
|609>   Q  -1.3290  17.33$  18.72$  7.07$
|610>   Q  0.6645  8.58$  7.25$  17.36$
|611>   Q  0.6645  8.03$  8.56$  16.68$
|612>   Q  -1.3290  8.44$  8.09$  17.28$
|613>   Q  0.6645  20.43$  11.28$  19.29$
|614>   Q  0.6645  19.55$  11.99$  18.24$
|615>   Q  -1.3290  19.71$  11.6$  19$
|616>   Q  0.6645  6.11$  11.07$  17.8$
|617>   Q  0.6645  5.92$  12.56$  17.74$
|618>   Q  -1.3290  5.83$  11.79$  17.49$
|619>   Q  0.6645  10.23$  9.57$  20.11$
|620>   Q  0.6645  9.48$  8.98$  18.92$
|621>   Q  -1.3290  10.04$  8.96$  19.56$
|622>   Q  0.6645  4.92$  10.94$  2.4$
|623>   Q  0.6645  6.4$  10.99$  2.15$
|624>   Q  -1.3290  5.69$  11.26$  2.5$
|625>   Q  0.6645  13.65$  3.84$  5.02$
|626>   Q  0.6645  14.82$  4.45$  4.11$
|627>   Q  -1.3290  14.42$  4.2$  4.81$
|628>   Q  0.6645  16.4$  6.54$  3.28$
|629>   Q  0.6645  16.01$  7.96$  3.74$
|630>   Q  -1.3290  16.51$  7.28$  3.64$
|631>   Q  0.6645  13.53$  6.74$  18.66$
|632>   Q  0.6645  13.99$  5.65$  17.59$
|633>   Q  -1.3290  14.04$  6.16$  18.28$
|634>   Q  0.6645  8.39$  6.31$  15.21$
|635>   Q  0.6645  9.22$  6.58$  13.98$
|636>   Q  -1.3290  8.82$  6.09$  14.54$
|637>   Q  0.6645  16.95$  12.37$  4.69$
|638>   Q  0.6645  17.46$  11.59$  5.86$
|639>   Q  -1.3290  17.49$  12.2$  5.27$
|640>   Q  0.6645  9.57$  1.15$  3.22$
|641>   Q  0.6645  9.72$  2.03$  4.35$
|642>   Q  -1.3290  9.54$  1.33$  4$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.490000   11.060000   12.030000
  H     12.320000   10.680000   11.470000
  H     10.810000   10.240000   12.250000
  C     10.620000   12.220000   11.450000
  H      9.940000   12.620000   12.230000
  H     11.450000   12.930000   11.250000
  C      9.750000   11.870000   10.170000
  H      9.870000   12.730000    9.530000
  H      8.690000   11.940000   10.290000
  C     10.230000   10.710000    9.370000
  H     11.250000   10.880000    9.090000
  H      9.640000   10.670000    8.440000
  O     10.020000    9.470000   10.000000
  H     10.450000    8.810000    9.440000
  O     11.990000   11.510000   13.290000
  H     13.040000   11.500000   13.280000
  O     14.940000   11.480000   12.870000
  H     14.850000   10.790000   12.200000
  H     15.380000   11.040000   13.560000
  O     10.090000    7.420000    8.050000
  H     10.840000    7.860000    7.700000
  H      9.280000    7.880000    7.730000
  O      9.930000    9.870000   14.960000
  H      9.460000   10.440000   15.550000
  H     10.850000   10.200000   14.830000
  O     13.800000   14.050000    9.870000
  H     13.050000   14.550000    9.540000
  H     14.020000   14.530000   10.710000
  O     14.500000    9.690000   10.840000
  H     14.040000    8.840000   10.960000
  H     14.040000   10.180000   10.140000
  O     12.170000    5.950000    9.280000
  H     13.020000    5.580000    8.930000
  H     11.800000    6.460000    8.540000
  O     12.500000    7.900000    7.260000
  H     13.390000    7.930000    7.650000
  H     12.670000    7.850000    6.300000
  O      8.540000   15.710000   11.670000
  H      8.200000   15.020000   12.240000
  H      8.550000   16.460000   12.300000
  O      7.910000    5.850000    6.040000
  H      7.740000    6.720000    6.400000
  H      8.160000    5.360000    6.850000
  O     10.290000    9.980000    6.280000
  H     10.980000   10.670000    6.280000
  H      9.840000    9.970000    5.390000
  O     14.920000    9.530000   15.030000
  H     14.820000    8.650000   14.740000
  H     15.890000    9.590000   15.120000
  O      7.230000    8.240000    7.040000
  H      7.220000    9.020000    6.420000
  H      6.700000    8.510000    7.750000
  O     14.000000   11.590000    8.730000
  H     14.150000   12.340000    9.320000
  H     14.800000   11.690000    8.170000
  O     12.300000   11.830000    6.450000
  H     12.920000   11.830000    7.210000
  H     12.280000   12.830000    6.340000
  O     16.040000   14.660000    8.370000
  H     15.320000   14.290000    8.920000
  H     15.580000   14.890000    7.540000
  O     11.740000   12.830000   15.680000
  H     11.950000   12.340000   14.900000
  H     10.800000   12.830000   15.850000
  O     10.260000    7.860000   12.940000
  H      9.550000    8.160000   12.350000
  H     10.150000    8.490000   13.680000
  O     16.740000    8.610000   10.070000
  H     16.890000    7.900000   10.660000
  H     15.950000    9.040000   10.440000
  O      8.010000    9.230000   11.510000
  H      7.150000    9.660000   11.520000
  H      8.570000    9.520000   10.770000
  O     12.620000   16.260000    8.450000
  H     12.230000   15.770000    7.760000
  H     11.840000   16.540000    9.030000
  O     12.910000    7.490000   11.470000
  H     12.750000    6.920000   10.710000
  H     12.020000    7.720000   11.790000
  O      8.450000   12.240000    5.700000
  H      7.570000   11.940000    5.880000
  H      8.920000   11.530000    6.170000
  O      8.940000   11.520000   17.150000
  H      8.470000   12.310000   16.970000
  H      8.480000   11.020000   17.840000
  O     11.430000    7.970000   16.960000
  H     10.840000    8.450000   16.410000
  H     11.920000    8.720000   17.270000
  O     17.200000   15.590000   11.330000
  H     16.210000   15.580000   11.320000
  H     17.480000   14.880000   11.900000
  O      7.660000   13.550000   13.500000
  H      7.410000   12.720000   13.060000
  H      6.820000   13.980000   13.760000
  O     14.680000   14.230000   12.530000
  H     15.150000   14.550000   13.280000
  H     14.930000   13.310000   12.490000
  O      7.030000    8.750000   14.980000
  H      6.600000    8.100000   14.440000
  H      7.640000    9.140000   14.370000
  O     17.230000   11.030000   15.070000
  H     17.400000   11.220000   16.010000
  H     17.770000   10.240000   14.830000
  Q     15.410000    7.460000    7.300000
  Q     15.550000    8.270000    8.620000
  Q     15.230000    8.070000    7.850000
  Q      3.220000   13.620000   16.490000
  Q      3.600000   12.130000   16.610000
  Q      3.070000   12.800000   16.640000
  Q     13.010000    1.800000    7.290000
  Q     11.940000    3.000000    6.940000
  Q     12.570000    2.540000    7.380000
  Q     11.860000    6.940000    4.180000
  Q     11.480000    8.260000    4.850000
  Q     12.000000    7.680000    4.500000
  Q     18.400000    5.520000    7.040000
  Q     19.130000    5.390000    8.400000
  Q     19.060000    5.400000    7.580000
  Q     10.610000   18.090000   10.030000
  Q      9.340000   19.020000   10.400000
  Q     10.180000   18.790000   10.230000
  Q      4.210000   12.010000   14.310000
  Q      5.370000   11.600000   15.320000
  Q      4.760000   11.490000   14.740000
  Q      4.930000    4.320000   10.670000
  Q      6.450000    4.550000   10.330000
  Q      5.750000    4.090000   10.510000
  Q      8.710000   15.470000    6.040000
  Q      8.400000   14.090000    6.580000
  Q      8.760000   14.880000    6.610000
  Q     16.510000   17.790000   10.180000
  Q     15.960000   19.100000   10.650000
  Q     15.950000   18.260000   10.540000
  Q     13.050000   14.850000   13.160000
  Q     11.750000   15.450000   13.860000
  Q     12.400000   15.410000   13.280000
  Q      5.200000    6.580000    3.500000
  Q      6.500000    6.990000    3.970000
  Q      5.690000    7.110000    3.930000
  Q     10.230000   19.590000    8.320000
  Q     10.610000   19.400000    6.870000
  Q     10.100000   19.560000    7.510000
  Q     17.160000    4.500000   16.140000
  Q     16.230000    4.170000   14.930000
  Q     16.800000    4.610000   15.320000
  Q      9.140000    4.150000   15.770000
  Q      8.850000    3.100000   16.910000
  Q      9.290000    3.520000   16.310000
  Q      4.260000   15.850000   16.590000
  Q      4.310000   15.100000   15.300000
  Q      3.940000   15.350000   15.990000
  Q      9.800000   17.320000    4.700000
  Q      8.620000   16.800000    3.690000
  Q      9.230000   16.760000    4.340000
  Q      6.140000   15.460000    8.280000
  Q      5.000000   14.460000    8.800000
  Q      5.490000   14.900000    8.220000
  Q     19.390000   11.350000    8.220000
  Q     18.740000   12.630000    8.830000
  Q     18.880000   11.780000    8.770000
  Q     17.750000    5.610000   11.040000
  Q     16.370000    5.170000   11.260000
  Q     16.990000    5.720000   11.280000
  Q     17.570000    7.460000   14.670000
  Q     17.630000    7.930000   16.060000
  Q     17.670000    8.030000   15.230000
  Q     14.830000    4.180000    9.400000
  Q     13.900000    3.760000    8.240000
  Q     14.480000    4.220000    8.630000
  Q      2.410000   10.730000    8.430000
  Q      1.690000   10.240000    9.700000
  Q      1.730000   10.490000    8.900000
  Q      8.890000   17.370000   16.150000
  Q      9.790000   17.230000   14.930000
  Q      9.550000   17.070000   15.680000
  Q     11.320000   21.860000   11.340000
  Q     10.360000   20.970000   10.560000
  Q     10.980000   21.520000   10.650000
  Q      3.630000   10.710000   11.370000
  Q      2.690000   10.300000   12.530000
  Q      2.960000   10.790000   11.860000
  Q     14.970000   12.870000   17.810000
  Q     15.070000   11.550000   16.950000
  Q     15.280000   12.370000   17.200000
  Q     16.100000   15.390000    4.870000
  Q     15.110000   15.340000    3.700000
  Q     15.350000   15.400000    4.520000
  Q     13.710000   14.460000   19.990000
  Q     15.290000   14.210000   20.100000
  Q     14.530000   14.380000   19.700000
  Q      5.910000   11.130000   13.260000
  Q      6.020000   11.800000   11.830000
  Q      6.270000   11.340000   12.500000
  Q      6.930000   21.770000   12.880000
  Q      8.220000   21.100000   13.460000
  Q      7.380000   21.160000   13.270000
  Q      2.580000   13.820000   13.220000
  Q      3.000000   12.500000   12.520000
  Q      3.020000   13.130000   13.110000
  Q     20.270000   17.250000   15.580000
  Q     19.540000   15.840000   15.720000
  Q     19.630000   16.670000   15.490000
  Q     10.860000    5.110000   18.320000
  Q     10.640000    6.640000   17.920000
  Q     10.510000    5.890000   18.340000
  Q     11.700000   19.490000   14.250000
  Q     11.860000   18.910000   12.890000
  Q     11.510000   18.980000   13.640000
  Q      4.630000   14.220000   13.480000
  Q      5.450000   15.580000   13.530000
  Q      5.220000   14.800000   13.760000
  Q      0.280000   11.290000    6.360000
  Q      1.520000   11.680000    5.610000
  Q      0.860000   11.830000    6.110000
  Q      2.390000    8.800000   14.460000
  Q      1.230000    8.530000   13.480000
  Q      2.040000    8.780000   13.690000
  Q     18.990000   13.240000   16.030000
  Q     20.140000   12.140000   15.920000
  Q     19.510000   12.600000   16.290000
  Q      6.860000    1.420000    7.680000
  Q      5.830000    2.480000    7.410000
  Q      6.130000    1.850000    7.830000
  Q      6.340000   15.000000    3.060000
  Q      6.270000   16.030000    4.210000
  Q      6.070000   15.340000    3.770000
  Q     12.220000   11.600000    2.420000
  Q     11.120000   12.610000    2.390000
  Q     11.810000   12.250000    2.100000
  Q      3.980000    8.080000   15.570000
  Q      4.140000    9.640000   15.320000
  Q      3.840000    8.920000   15.710000
  Q     11.760000    2.660000    4.590000
  Q     11.150000    4.010000    4.420000
  Q     11.430000    3.380000    4.870000
  Q     20.260000    6.840000   10.330000
  Q     20.620000    5.530000   11.100000
  Q     20.180000    6.030000   10.540000
  Q     17.240000   16.740000   20.050000
  Q     15.800000   16.480000   19.840000
  Q     16.460000   16.830000   20.240000
  Q      7.120000    5.950000   18.350000
  Q      8.480000    5.280000   17.840000
  Q      7.710000    5.710000   17.780000
  Q      4.500000   11.550000    7.170000
  Q      4.390000   10.160000    7.820000
  Q      4.450000   10.990000    7.830000
  Q     16.810000    6.590000    5.470000
  Q     15.800000    5.520000    6.070000
  Q     16.460000    6.090000    6.070000
  Q     12.110000   18.080000    5.990000
  Q     11.660000   18.970000    4.950000
  Q     11.540000   18.500000    5.580000
  Q     17.700000   16.290000    8.620000
  Q     18.800000   17.000000    9.320000
  Q     18.070000   16.960000    8.930000
  Q      4.540000    5.800000   16.000000
  Q      3.400000    5.880000   14.940000
  Q      4.080000    6.150000   15.360000
  Q     12.720000   21.140000   16.230000
  Q     12.540000   19.480000   16.130000
  Q     12.310000   20.370000   16.160000
  Q     18.910000    5.030000   14.820000
  Q     19.940000    4.280000   15.620000
  Q     19.660000    4.900000   15.120000
  Q      4.750000    7.770000   11.900000
  Q      3.260000    8.430000   11.950000
  Q      3.970000    8.050000   11.580000
  Q     15.480000    1.710000   14.530000
  Q     14.200000    2.580000   14.950000
  Q     15.040000    2.390000   14.810000
  Q     11.860000   15.060000    5.240000
  Q     10.670000   14.890000    6.320000
  Q     11.490000   14.810000    5.990000
  Q     16.000000   20.070000   14.800000
  Q     16.350000   18.640000   14.320000
  Q     16.020000   19.250000   14.860000
  Q     13.250000   16.930000   16.170000
  Q     14.090000   17.940000   15.320000
  Q     13.510000   17.700000   15.940000
  Q      1.690000    8.540000    8.350000
  Q      1.430000    6.950000    8.230000
  Q      1.610000    7.760000    7.950000
  Q     20.940000   10.840000   11.780000
  Q     22.500000   11.200000   12.010000
  Q     21.670000   11.040000   12.210000
  Q      8.510000   15.990000   19.210000
  Q      9.420000   15.100000   19.970000
  Q      8.750000   15.260000   19.560000
  Q      7.400000    3.480000    8.610000
  Q      8.620000    4.200000    9.040000
  Q      7.980000    4.030000    8.540000
  Q      4.360000    5.500000    6.710000
  Q      5.080000    6.680000    5.920000
  Q      4.470000    6.300000    6.430000
  Q      5.660000   14.040000    0.640000
  Q      5.960000   13.090000    1.720000
  Q      6.060000   13.810000    1.340000
  Q     13.900000   14.740000   17.450000
  Q     12.880000   14.170000   16.510000
  Q     13.490000   14.700000   16.740000
  Q      2.090000   13.840000    6.270000
  Q      3.590000   14.020000    6.200000
  Q      2.790000   14.250000    6.070000
  Q      9.790000    7.010000   20.440000
  Q      9.490000    5.580000   21.040000
  Q      9.600000    6.440000   21.040000
  Q     10.450000   11.890000   20.630000
  Q     10.950000   11.590000   22.090000
  Q     10.590000   11.400000   21.350000
  Q      9.210000   12.910000    4.250000
  Q      9.590000   14.330000    4.010000
  Q      9.600000   13.520000    3.830000
  Q      2.870000   15.090000    3.910000
  Q      4.030000   15.970000    4.070000
  Q      3.290000   15.810000    3.810000
  Q     15.640000    3.130000   11.630000
  Q     14.200000    3.810000   11.720000
  Q     15.020000    3.690000   11.430000
  Q     14.600000   22.010000   12.400000
  Q     14.320000   20.550000   12.970000
  Q     14.360000   21.390000   12.950000
  Q      3.910000   16.690000    8.280000
  Q      2.690000   17.240000    8.990000
  Q      3.440000   16.890000    8.960000
  Q      4.730000   17.730000   10.390000
  Q      5.420000   17.940000   11.760000
  Q      5.170000   18.150000   10.990000
  Q      5.370000    3.590000   13.020000
  Q      4.380000    2.570000   13.730000
  Q      4.630000    3.320000   13.400000
  Q     12.480000    0.690000   13.310000
  Q     11.900000    2.050000   12.860000
  Q     11.890000    1.220000   12.990000
  Q     11.290000    3.130000   15.770000
  Q     12.520000    3.970000   15.710000
  Q     12.100000    3.220000   15.650000
  Q     13.900000   17.090000    7.310000
  Q     14.330000   16.630000    5.950000
  Q     14.100000   17.220000    6.490000
  Q     12.110000    4.270000   13.330000
  Q     11.750000    4.260000   11.860000
  Q     12.180000    4.010000   12.540000
  Q      3.760000    3.020000    7.870000
  Q      4.650000    4.260000    8.590000
  Q      3.990000    3.870000    8.120000
  Q      7.630000    7.050000   10.770000
  Q      8.700000    5.830000   10.770000
  Q      7.930000    6.230000   10.800000
  Q     20.960000    7.210000   13.770000
  Q     20.770000    8.710000   14.060000
  Q     21.030000    8.040000   13.620000
  Q      7.740000   16.320000    9.720000
  Q      8.180000   16.220000    8.320000
  Q      7.660000   16.420000    8.920000
  Q     17.750000    9.370000   20.240000
  Q     18.450000    9.990000   19.050000
  Q     17.860000    9.530000   19.420000
  Q      2.280000    7.790000    6.080000
  Q      3.010000    7.120000    5.090000
  Q      2.510000    7.740000    5.300000
  Q      8.410000   11.940000   22.000000
  Q      7.260000   13.130000   21.930000
  Q      7.800000   12.480000   21.630000
  Q     13.480000    9.910000    3.930000
  Q     12.750000   10.910000    4.930000
  Q     13.000000   10.580000    4.170000
  Q     17.870000   16.780000   16.850000
  Q     17.310000   17.350000   18.170000
  Q     17.680000   16.780000   17.690000
  Q      5.900000    0.490000   10.700000
  Q      6.060000    2.010000   11.030000
  Q      6.220000    1.180000   11.080000
  Q      6.790000   17.790000   17.010000
  Q      7.000000   19.010000   16.050000
  Q      7.180000   18.230000   16.400000
  Q      8.510000   15.130000    0.030000
  Q      9.380000   14.580000    1.140000
  Q      9.060000   15.170000    0.660000
  Q      8.570000   10.070000    2.370000
  Q      7.890000    9.500000    1.110000
  Q      8.090000   10.090000    1.690000
  Q     14.470000   10.260000   -0.010000
  Q     13.400000    9.230000   -0.500000
  Q     14.000000    9.530000    0.020000
  Q      3.590000    6.320000   10.920000
  Q      2.750000    5.100000   10.630000
  Q      3.430000    5.520000   10.830000
  Q     12.860000   16.980000    3.500000
  Q     11.350000   16.840000    3.310000
  Q     12.130000   16.550000    3.500000
  Q     13.500000    6.150000   15.160000
  Q     12.420000    6.550000   16.200000
  Q     12.910000    6.030000   15.750000
  Q     14.810000   15.460000   15.380000
  Q     16.360000   15.180000   15.020000
  Q     15.580000   15.600000   15.020000
  Q      7.240000   13.880000   19.210000
  Q      5.670000   13.870000   19.530000
  Q      6.380000   13.840000   19.010000
  Q     14.590000   11.670000    3.930000
  Q     15.100000   13.080000    3.340000
  Q     15.170000   12.260000    3.640000
  Q      7.290000   18.150000    8.070000
  Q      8.230000   19.000000    7.140000
  Q      7.500000   18.640000    7.390000
  Q      5.830000   21.440000    7.620000
  Q      6.210000   19.920000    7.620000
  Q      5.700000   20.610000    7.780000
  Q     12.610000   15.390000    1.760000
  Q     12.630000   13.890000    1.410000
  Q     12.850000   14.720000    1.320000
  Q      9.810000    1.840000   12.140000
  Q      8.390000    1.350000   11.650000
  Q      9.000000    1.670000   12.210000
  Q     13.360000   17.450000   12.510000
  Q     14.540000   18.010000   11.630000
  Q     13.750000   18.050000   12.020000
  Q     14.080000    8.610000    1.950000
  Q     13.640000    7.880000    3.310000
  Q     14.120000    8.360000    2.780000
  Q     17.930000   13.730000   14.040000
  Q     17.280000   13.100000   15.250000
  Q     17.570000   13.750000   14.800000
  Q      6.970000   17.500000    2.030000
  Q      8.250000   16.640000    1.580000
  Q      7.810000   17.270000    2.000000
  Q     21.000000   14.250000   10.500000
  Q     20.700000   15.650000   11.070000
  Q     20.620000   14.810000   11.010000
  Q      4.260000    8.040000    9.220000
  Q      4.410000    7.570000    7.790000
  Q      4.520000    8.100000    8.420000
  Q      9.700000   18.390000   13.300000
  Q      8.450000   18.940000   12.630000
  Q      8.880000   18.380000   13.080000
  Q     11.100000   16.920000   17.770000
  Q     10.730000   18.020000   18.770000
  Q     11.060000   17.280000   18.520000
  Q     11.920000    8.420000   19.420000
  Q     13.300000    9.140000   18.910000
  Q     12.780000    8.620000   19.380000
  Q     16.230000   11.820000   20.970000
  Q     16.150000   10.890000   19.910000
  Q     16.020000   11.080000   20.680000
  Q     22.060000   12.230000   15.030000
  Q     21.650000   11.230000   14.140000
  Q     21.670000   11.570000   14.880000
  Q      7.410000    5.420000    2.950000
  Q      8.100000    5.830000    4.340000
  Q      7.970000    5.830000    3.470000
  Q      6.350000    6.280000   12.530000
  Q      5.150000    6.400000   13.530000
  Q      5.800000    6.690000   13.020000
  Q      4.850000   12.270000    9.700000
  Q      4.300000   13.150000   10.790000
  Q      4.920000   12.730000   10.400000
  Q      5.660000   13.640000    6.640000
  Q      5.590000   13.400000    5.100000
  Q      5.540000   13.150000    5.900000
  Q     16.310000   19.010000   16.820000
  Q     16.310000   20.120000   17.880000
  Q     16.330000   19.320000   17.620000
  Q      4.980000    3.660000    5.550000
  Q      6.380000    4.140000    5.700000
  Q      5.760000    3.630000    5.850000
  Q     10.760000    5.130000    9.980000
  Q     10.390000    3.620000   10.030000
  Q     10.310000    4.450000   10.250000
  Q     12.910000   18.070000   18.780000
  Q     14.370000   18.560000   18.370000
  Q     13.720000   18.290000   18.890000
  Q     17.260000    8.080000   18.250000
  Q     16.210000    7.020000   17.880000
  Q     16.910000    7.460000   17.790000
  Q     13.320000   19.320000   10.200000
  Q     12.420000   20.290000    9.440000
  Q     13.100000   19.800000    9.560000
  Q      8.610000   14.000000   14.980000
  Q      9.050000   15.130000   15.880000
  Q      8.930000   14.320000   15.680000
  Q     17.890000   17.400000   12.340000
  Q     18.250000   17.160000   13.770000
  Q     18.020000   17.620000   13.130000
  Q     18.830000   12.430000   12.330000
  Q     19.310000   13.840000   12.140000
  Q     18.740000   13.290000   12.350000
  Q      9.990000    5.610000    2.900000
  Q     11.580000    5.640000    2.420000
  Q     10.880000    5.560000    2.960000
  Q      7.680000    7.340000    1.910000
  Q      8.020000    6.930000    0.400000
  Q      7.690000    7.410000    1.040000
  Q     14.050000    6.840000   13.170000
  Q     15.370000    6.260000   13.880000
  Q     14.650000    6.730000   13.840000
  Q     14.880000   20.270000    8.740000
  Q     16.050000   19.800000    7.780000
  Q     15.550000   20.370000    8.190000
  Q      7.660000   20.370000   11.630000
  Q      7.020000   19.310000   10.850000
  Q      7.630000   19.850000   11.010000
  Q     10.420000    9.510000    0.460000
  Q     10.060000    7.990000    0.470000
  Q     10.410000    8.710000    0.780000
  Q     10.250000   12.390000   18.510000
  Q     11.160000   13.560000   18.910000
  Q     10.850000   12.790000   18.960000
  Q      0.320000   13.800000    8.420000
  Q      0.520000   12.490000    9.160000
  Q      0.480000   13.320000    9.070000
  Q     12.230000   14.870000   21.190000
  Q     11.740000   15.880000   20.100000
  Q     11.860000   15.110000   20.450000
  Q      2.040000   14.070000    9.810000
  Q      3.050000   15.140000    9.810000
  Q      2.740000   14.410000   10.050000
  Q     10.440000    8.830000    3.140000
  Q      9.330000    8.250000    3.940000
  Q      9.800000    8.870000    3.700000
  Q     10.620000    1.460000    9.510000
  Q     11.300000    2.420000    8.490000
  Q     10.670000    2.150000    9.020000
  Q     17.670000   14.250000    8.930000
  Q     18.990000   14.430000    9.870000
  Q     18.530000   14.310000    9.120000
  Q      6.630000   10.660000    4.270000
  Q      5.880000    9.520000    4.580000
  Q      6.520000   10.010000    4.700000
  Q     19.760000    5.990000   16.680000
  Q     18.680000    6.380000   17.670000
  Q     19.410000    6.070000   17.430000
  Q      9.190000   -0.160000    7.400000
  Q      9.260000    1.360000    7.890000
  Q      8.920000    0.650000    7.480000
  Q      8.080000    4.510000   13.490000
  Q      7.960000    3.040000   13.030000
  Q      7.690000    3.740000   13.410000
  Q      5.390000   17.950000   13.930000
  Q      6.760000   17.370000   14.140000
  Q      6.020000   17.470000   13.730000
  Q      6.240000   18.900000    4.080000
  Q      6.810000   18.500000    5.460000
  Q      6.360000   18.390000    4.750000
  Q     12.880000   10.910000   17.090000
  Q     13.830000    9.900000   16.360000
  Q     13.360000   10.200000   17.000000
  Q     16.090000    9.870000    7.170000
  Q     16.770000   10.860000    8.180000
  Q     16.400000   10.600000    7.460000
  Q      7.380000   11.110000   19.870000
  Q      6.880000    9.710000   19.530000
  Q      7.320000   10.400000   19.370000
  Q      4.830000   17.480000    5.990000
  Q      3.600000   16.580000    6.180000
  Q      4.070000   17.260000    6.350000
  Q      5.810000   15.680000   18.120000
  Q      5.400000   17.090000   18.890000
  Q      5.530000   16.530000   18.200000
  Q     17.030000   10.980000    0.980000
  Q     16.610000   10.740000    2.450000
  Q     17.150000   10.790000    1.800000
  Q     14.610000   20.330000    5.760000
  Q     14.400000   18.800000    5.570000
  Q     14.570000   19.600000    5.310000
  Q     18.450000    9.880000   11.690000
  Q     18.660000   10.780000   10.490000
  Q     18.780000   10.530000   11.300000
  Q      2.950000   10.080000    4.770000
  Q      3.510000   11.510000    4.370000
  Q      2.920000   10.930000    4.600000
  Q     10.160000   15.910000   10.910000
  Q     11.480000   15.940000   11.370000
  Q     10.930000   16.080000   10.790000
  Q     16.370000    3.600000    7.660000
  Q     17.980000    3.570000    7.380000
  Q     17.200000    3.320000    7.660000
  Q      4.900000    3.640000   15.930000
  Q      6.060000    4.270000   16.900000
  Q      5.330000    3.880000   16.660000
  Q     17.910000   19.260000    6.760000
  Q     17.400000   18.210000    7.770000
  Q     17.330000   18.720000    7.070000
  Q      8.580000    7.250000   17.360000
  Q      8.030000    8.560000   16.680000
  Q      8.440000    8.090000   17.280000
  Q     20.430000   11.280000   19.290000
  Q     19.550000   11.990000   18.240000
  Q     19.710000   11.600000   19.000000
  Q      6.110000   11.070000   17.800000
  Q      5.920000   12.560000   17.740000
  Q      5.830000   11.790000   17.490000
  Q     10.230000    9.570000   20.110000
  Q      9.480000    8.980000   18.920000
  Q     10.040000    8.960000   19.560000
  Q      4.920000   10.940000    2.400000
  Q      6.400000   10.990000    2.150000
  Q      5.690000   11.260000    2.500000
  Q     13.650000    3.840000    5.020000
  Q     14.820000    4.450000    4.110000
  Q     14.420000    4.200000    4.810000
  Q     16.400000    6.540000    3.280000
  Q     16.010000    7.960000    3.740000
  Q     16.510000    7.280000    3.640000
  Q     13.530000    6.740000   18.660000
  Q     13.990000    5.650000   17.590000
  Q     14.040000    6.160000   18.280000
  Q      8.390000    6.310000   15.210000
  Q      9.220000    6.580000   13.980000
  Q      8.820000    6.090000   14.540000
  Q     16.950000   12.370000    4.690000
  Q     17.460000   11.590000    5.860000
  Q     17.490000   12.200000    5.270000
  Q      9.570000    1.150000    3.220000
  Q      9.720000    2.030000    4.350000
  Q      9.540000    1.330000    4.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.712953   20.900371   22.733405
   1 H     1.0000    0     1.008   23.281426   20.182275   21.675159
   2 H     1.0000    0     1.008   20.427940   19.350796   23.149145
   3 C     6.0000    0    12.011   20.068892   23.092453   21.637364
   4 H     1.0000    0     1.008   18.783878   23.848344   23.111351
   5 H     1.0000    0     1.008   21.637364   24.434159   21.259419
   6 C     6.0000    0    12.011   18.424830   22.431049   19.218515
   7 H     1.0000    0     1.008   18.651597   24.056214   18.009090
   8 H     1.0000    0     1.008   16.421720   22.563330   19.445282
   9 C     6.0000    0    12.011   19.331898   20.238967   17.706734
  10 H     1.0000    0     1.008   21.259419   20.560220   17.177611
  11 H     1.0000    0     1.008   18.216960   20.163378   15.949289
  12 O     8.0000    0    15.999   18.935056   17.895706   18.897261
  13 H     1.0000    0     1.008   19.747638   16.648487   17.839015
  14 O     8.0000    0    15.999   22.657816   21.750748   25.114460
  15 H     1.0000    0     1.008   24.642029   21.731851   25.095563
  16 O     8.0000    0    15.999   28.232508   21.694056   24.320775
  17 H     1.0000    0     1.008   28.062433   20.390145   23.054659
  18 H     1.0000    0     1.008   29.063988   20.862577   25.624686
  19 O     8.0000    0    15.999   19.067337   14.021768   15.212295
  20 H     1.0000    0     1.008   20.484631   14.853247   14.550891
  21 H     1.0000    0     1.008   17.536659   14.891042   14.607583
  22 O     8.0000    0    15.999   18.764981   18.651597   28.270303
  23 H     1.0000    0     1.008   17.876809   19.728741   29.385241
  24 H     1.0000    0     1.008   20.503529   19.275207   28.024639
  25 O     8.0000    0    15.999   26.078221   26.550652   18.651597
  26 H     1.0000    0     1.008   24.660926   27.495515   18.027987
  27 H     1.0000    0     1.008   26.493960   27.457721   20.238967
  28 O     8.0000    0    15.999   27.401029   18.311446   20.484631
  29 H     1.0000    0     1.008   26.531755   16.705179   20.711398
  30 H     1.0000    0     1.008   26.531755   19.237412   19.161823
  31 O     8.0000    0    15.999   22.997967   11.243870   17.536659
  32 H     1.0000    0     1.008   24.604234   10.544672   16.875254
  33 H     1.0000    0     1.008   22.298768   12.207631   16.138261
  34 O     8.0000    0    15.999   23.621577   14.928836   13.719412
  35 H     1.0000    0     1.008   25.303433   14.985528   14.456405
  36 H     1.0000    0     1.008   23.942830   14.834350   11.905275
  37 O     8.0000    0    15.999   16.138261   29.687598   22.053104
  38 H     1.0000    0     1.008   15.495754   28.383687   23.130248
  39 H     1.0000    0     1.008   16.157158   31.104892   23.243631
  40 O     8.0000    0    15.999   14.947734   11.054898   11.413946
  41 H     1.0000    0     1.008   14.626480   12.698960   12.094247
  42 H     1.0000    0     1.008   15.420165   10.128932   12.944624
  43 O     8.0000    0    15.999   19.445282   18.859467   11.867480
  44 H     1.0000    0     1.008   20.749193   20.163378   11.867480
  45 H     1.0000    0     1.008   18.594905   18.840570   10.185624
  46 O     8.0000    0    15.999   28.194714   18.009090   28.402584
  47 H     1.0000    0     1.008   28.005741   16.346131   27.854563
  48 H     1.0000    0     1.008   30.027748   18.122474   28.572659
  49 O     8.0000    0    15.999   13.662720   15.571343   13.303672
  50 H     1.0000    0     1.008   13.643823   17.045330   12.132042
  51 H     1.0000    0     1.008   12.661165   16.081569   14.645378
  52 O     8.0000    0    15.999   26.456166   21.901926   16.497309
  53 H     1.0000    0     1.008   26.739625   23.319220   17.612248
  54 H     1.0000    0     1.008   27.967947   22.090899   15.439063
  55 O     8.0000    0    15.999   23.243631   22.355460   12.188734
  56 H     1.0000    0     1.008   24.415262   22.355460   13.624925
  57 H     1.0000    0     1.008   23.205837   24.245186   11.980864
  58 O     8.0000    0    15.999   30.311207   27.703385   15.817008
  59 H     1.0000    0     1.008   28.950604   27.004186   16.856357
  60 H     1.0000    0     1.008   29.441933   28.138022   14.248535
  61 O     8.0000    0    15.999   22.185385   24.245186   29.630906
  62 H     1.0000    0     1.008   22.582227   23.319220   28.156919
  63 H     1.0000    0     1.008   20.409042   24.245186   29.952159
  64 O     8.0000    0    15.999   19.388590   14.853247   24.453056
  65 H     1.0000    0     1.008   18.046885   15.420165   23.338118
  66 H     1.0000    0     1.008   19.180720   16.043775   25.851454
  67 O     8.0000    0    15.999   31.634015   16.270542   19.029542
  68 H     1.0000    0     1.008   31.917474   14.928836   20.144481
  69 H     1.0000    0     1.008   30.141132   17.083124   19.728741
  70 O     8.0000    0    15.999   15.136706   17.442172   21.750748
  71 H     1.0000    0     1.008   13.511542   18.254754   21.769645
  72 H     1.0000    0     1.008   16.194953   17.990193   20.352350
  73 O     8.0000    0    15.999   23.848344   30.726947   15.968186
  74 H     1.0000    0     1.008   23.111351   29.800981   14.664275
  75 H     1.0000    0     1.008   22.374357   31.256070   17.064227
  76 O     8.0000    0    15.999   24.396364   14.154049   21.675159
  77 H     1.0000    0     1.008   24.094008   13.076905   20.238967
  78 H     1.0000    0     1.008   22.714508   14.588686   22.279871
  79 O     8.0000    0    15.999   15.968186   23.130248   10.771439
  80 H     1.0000    0     1.008   14.305227   22.563330   11.111590
  81 H     1.0000    0     1.008   16.856357   21.788542   11.659610
  82 O     8.0000    0    15.999   16.894152   21.769645   32.408803
  83 H     1.0000    0     1.008   16.005980   23.262529   32.068652
  84 H     1.0000    0     1.008   16.024878   20.824782   33.712714
  85 O     8.0000    0    15.999   21.599570   15.061117   32.049755
  86 H     1.0000    0     1.008   20.484631   15.968186   31.010406
  87 H     1.0000    0     1.008   22.525536   16.478412   32.635570
  88 O     8.0000    0    15.999   32.503290   29.460830   21.410597
  89 H     1.0000    0     1.008   30.632461   29.441933   21.391700
  90 H     1.0000    0     1.008   33.032413   28.119125   22.487741
  91 O     8.0000    0    15.999   14.475302   25.605789   25.511303
  92 H     1.0000    0     1.008   14.002871   24.037316   24.679823
  93 H     1.0000    0     1.008   12.887932   26.418371   26.002632
  94 O     8.0000    0    15.999   27.741180   26.890803   23.678268
  95 H     1.0000    0     1.008   28.629351   27.495515   25.095563
  96 H     1.0000    0     1.008   28.213611   25.152255   23.602679
  97 O     8.0000    0    15.999   13.284775   16.535104   28.308097
  98 H     1.0000    0     1.008   12.472192   15.306782   27.287645
  99 H     1.0000    0     1.008   14.437508   17.272097   27.155365
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 239 Q     0.6645    0     0.000   29.857673   31.142687   37.492166
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 254 Q     0.6645    0     0.000   35.526851   32.125344   17.612248
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 506 Q     0.6645    0     0.000   21.089344   25.624686   35.734721
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 517 Q     0.6645    0     0.000   19.728741   16.686282    5.933740
 518 Q     0.6645    0     0.000   17.631145   15.590241    7.445521
 519 Q    -1.3290    0     0.000   18.519316   16.761871    6.991987
 520 Q     0.6645    0     0.000   20.068892    2.759000   17.971296
 521 Q     0.6645    0     0.000   21.353905    4.573137   16.043775
 522 Q    -1.3290    0     0.000   20.163378    4.062911   17.045330
 523 Q     0.6645    0     0.000   33.391461   26.928597   16.875254
 524 Q     0.6645    0     0.000   35.885899   27.268748   18.651597
 525 Q    -1.3290    0     0.000   35.016625   27.041981   17.234302
 526 Q     0.6645    0     0.000   12.528884   20.144481    8.069131
 527 Q     0.6645    0     0.000   11.111590   17.990193    8.654946
 528 Q    -1.3290    0     0.000   12.321014   18.916159    8.881713
 529 Q     0.6645    0     0.000   37.340988   11.319460   31.520632
 530 Q     0.6645    0     0.000   35.300084   12.056453   33.391461
 531 Q    -1.3290    0     0.000   36.679584   11.470638   32.937927
 532 Q     0.6645    0     0.000   17.366583   -0.302356   13.983973
 533 Q     0.6645    0     0.000   17.498864    2.570028   14.909939
 534 Q    -1.3290    0     0.000   16.856357    1.228322   14.135151
 535 Q     0.6645    0     0.000   15.268987    8.522665   25.492406
 536 Q     0.6645    0     0.000   15.042220    5.744767   24.623132
 537 Q    -1.3290    0     0.000   14.531994    7.067576   25.341227
 538 Q     0.6645    0     0.000   10.185624   33.920584   26.323885
 539 Q     0.6645    0     0.000   12.774549   32.824543   26.720728
 540 Q    -1.3290    0     0.000   11.376151   33.013516   25.945940
 541 Q     0.6645    0     0.000   11.791891   35.715824    7.710083
 542 Q     0.6645    0     0.000   12.869035   34.959933   10.317905
 543 Q    -1.3290    0     0.000   12.018658   34.752064    8.976199
 544 Q     0.6645    0     0.000   24.339673   20.616912   32.295420
 545 Q     0.6645    0     0.000   26.134912   18.708289   30.915920
 546 Q    -1.3290    0     0.000   25.246741   19.275207   32.125344
 547 Q     0.6645    0     0.000   30.405693   18.651597   13.549336
 548 Q     0.6645    0     0.000   31.690707   20.522426   15.457960
 549 Q    -1.3290    0     0.000   30.991509   20.031097   14.097357
 550 Q     0.6645    0     0.000   13.946179   20.994857   37.548858
 551 Q     0.6645    0     0.000   13.001316   18.349241   36.906351
 552 Q    -1.3290    0     0.000   13.832795   19.653152   36.603995
 553 Q     0.6645    0     0.000    9.127377   33.032413   11.319460
 554 Q     0.6645    0     0.000    6.803014   31.331659   11.678508
 555 Q    -1.3290    0     0.000    7.691185   32.616673   11.999761
 556 Q     0.6645    0     0.000   10.979309   29.630906   34.241838
 557 Q     0.6645    0     0.000   10.204521   32.295420   35.696927
 558 Q    -1.3290    0     0.000   10.450186   31.237173   34.393016
 559 Q     0.6645    0     0.000   32.182036   20.749193    1.851932
 560 Q     0.6645    0     0.000   31.388351   20.295659    4.629829
 561 Q    -1.3290    0     0.000   32.408803   20.390145    3.401507
 562 Q     0.6645    0     0.000   27.608899   38.418132   10.884823
 563 Q     0.6645    0     0.000   27.212056   35.526851   10.525775
 564 Q    -1.3290    0     0.000   27.533310   37.038632   10.034446
 565 Q     0.6645    0     0.000   34.865447   18.670494   22.090899
 566 Q     0.6645    0     0.000   35.262290   20.371248   19.823227
 567 Q    -1.3290    0     0.000   35.489057   19.898816   21.353905
 568 Q     0.6645    0     0.000    5.574692   19.048439    9.013994
 569 Q     0.6645    0     0.000    6.632939   21.750748    8.258103
 570 Q    -1.3290    0     0.000    5.518000   20.654707    8.692740
 571 Q     0.6645    0     0.000   19.199618   30.065543   20.616912
 572 Q     0.6645    0     0.000   21.694056   30.122235   21.486186
 573 Q    -1.3290    0     0.000   20.654707   30.386796   20.390145
 574 Q     0.6645    0     0.000   30.934817    6.803014   14.475302
 575 Q     0.6645    0     0.000   33.977276    6.746322   13.946179
 576 Q    -1.3290    0     0.000   32.503290    6.273891   14.475302
 577 Q     0.6645    0     0.000    9.259658    6.878603   30.103337
 578 Q     0.6645    0     0.000   11.451740    8.069131   31.936372
 579 Q    -1.3290    0     0.000   10.072240    7.332137   31.482837
 580 Q     0.6645    0     0.000   33.844995   36.396125   12.774549
 581 Q     0.6645    0     0.000   32.881235   34.411913   14.683172
 582 Q    -1.3290    0     0.000   32.748954   35.375673   13.360364
 583 Q     0.6645    0     0.000   16.213850   13.700514   32.805646
 584 Q     0.6645    0     0.000   15.174501   16.176056   31.520632
 585 Q    -1.3290    0     0.000   15.949289   15.287884   32.654468
 586 Q     0.6645    0     0.000   38.607105   21.316111   36.452817
 587 Q     0.6645    0     0.000   36.944146   22.657816   34.468605
 588 Q    -1.3290    0     0.000   37.246502   21.920823   35.904797
 589 Q     0.6645    0     0.000   11.546227   20.919268   33.637125
 590 Q     0.6645    0     0.000   11.187179   23.734960   33.523742
 591 Q    -1.3290    0     0.000   11.017103   22.279871   33.051310
 592 Q     0.6645    0     0.000   19.331898   18.084679   38.002393
 593 Q     0.6645    0     0.000   17.914604   16.969741   35.753618
 594 Q    -1.3290    0     0.000   18.972850   16.931946   36.963043
 595 Q     0.6645    0     0.000    9.297453   20.673604    4.535343
 596 Q     0.6645    0     0.000   12.094247   20.768090    4.062911
 597 Q    -1.3290    0     0.000   10.752542   21.278316    4.724315
 598 Q     0.6645    0     0.000   25.794762    7.256548    9.486425
 599 Q     0.6645    0     0.000   28.005741    8.409281    7.766774
 600 Q    -1.3290    0     0.000   27.249851    7.936850    9.089583
 601 Q     0.6645    0     0.000   30.991509   12.358809    6.198302
 602 Q     0.6645    0     0.000   30.254515   15.042220    7.067576
 603 Q    -1.3290    0     0.000   31.199378   13.757206    6.878603
 604 Q     0.6645    0     0.000   25.567995   12.736754   35.262290
 605 Q     0.6645    0     0.000   26.437269   10.676953   33.240283
 606 Q    -1.3290    0     0.000   26.531755   11.640713   34.544194
 607 Q     0.6645    0     0.000   15.854802   11.924172   28.742734
 608 Q     0.6645    0     0.000   17.423275   12.434398   26.418371
 609 Q    -1.3290    0     0.000   16.667385   11.508432   27.476618
 610 Q     0.6645    0     0.000   32.030858   23.375912    8.862816
 611 Q     0.6645    0     0.000   32.994618   21.901926   11.073795
 612 Q    -1.3290    0     0.000   33.051310   23.054659    9.958857
 613 Q     0.6645    0     0.000   18.084679    2.173185    6.084918
 614 Q     0.6645    0     0.000   18.368138    3.836144    8.220309
 615 Q    -1.3290    0     0.000   18.027987    2.513336    7.558905

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.070934171646     0.00000000     0.00000000
 H      1   2   0     1.087749971271   108.83065286     0.00000000
 C      1   2   3     1.561697794069   120.07369325   236.79517319
 H      4   1   2     1.109414259869   110.37440795   191.06763977
 H      4   1   2     1.110405331399    97.20524322   306.39890459
 C      4   1   2     1.586757700470   116.18022661    67.57629175
 H      7   4   1     1.078702924813   103.99022889   222.31618313
 H      7   4   1     1.069065012055   116.01767705   116.97228129
 C      7   4   1     1.488623525274   115.37902559   337.29084310
 H     10   7   4     1.071307612220   108.89335518   304.56579925
 H     10   7   4     1.102088925632   108.00837660   188.52413007
 O     10   7   4     1.406627171641   113.45954827    72.03609504
 H     13  10   7     0.966488489326   106.02517017   185.86626124
 O      1   2   3     1.428320692282   107.56399597   114.57879772
 H     15   1   2     1.050095233776   109.79335070     9.20575850
 O     16  15   1     1.943836412870   168.36903961    19.49884463
 H     17  16  15     0.965971014058    93.58773650   314.50605048
 H     17  16  15     0.929139386745   108.12633035   209.82364734
 O     14  13  10     1.998449398909   142.92380431   259.23076047
 H     20  14  13     0.937336652436    77.82371341   135.46365843
 H     20  14  13     0.984936546179    92.82467767    27.13108657
 O      3   1   2     2.873221188840   118.64014372   129.66120140
 H     23   3   1     0.945462849614   131.54442021    59.29799767
 H     23   3   1     0.986002028395    63.04892611   325.53765946
 O      6   4   1     2.946404588647   157.45611897    74.15305545
 H     26   6   4     0.959895827681    74.68312780    98.54216253
 H     26   6   4     0.992169340385    87.94945717   201.84375062
 O     18  17  16     1.783844163597   170.95187335    56.58873500
 H     29  18  17     0.973909646733   122.47449852   247.05223197
 H     29  18  17     0.970412283517   109.36518390    14.48033969
 O     21  20  14     2.813076607560    81.36472110    87.91005533
 H     32  21  20     0.990908673895   117.43223605   144.24875805
 H     32  21  20     0.971905345185    15.43778986   107.99140406
 O     21  20  14     1.717789276949   151.61770804   111.91817968
 H     35  21  20     0.972162537851   141.50372349   287.98574409
 H     35  21  20     0.976217188949   114.77011698   105.29759629
 O      5   4   1     3.438269913779   117.32868911   162.67696772
 H     38   5   4     0.957392291592    53.12496459   156.53600217
 H     38   5   4     0.979540708700   125.39424527   230.96641351
 O     22  20  14     2.975550369259   104.15504800   193.81492531
 H     41  22  20     0.956765383989    41.21383012   171.91726629
 H     41  22  20     0.979132268899    75.75927506    46.04659904
 O     12  10   7     2.358855654761   129.48021928   146.53292405
 H     44  12  10     0.975807358037    89.31296847   300.92099231
 H     44  12  10     0.997346479414   134.08637073   184.66008711
 O     19  17  16     2.156988641602   137.44462452    26.70756750
 H     47  19  17     0.931933474021   118.15449400    72.19658732
 H     47  19  17     0.976012295005    78.92236361   169.01501068
 O     42  41  22     1.726296614143   173.04293819   206.41181499
 H     50  42  41     0.996443676281   117.48572134   258.54978945
 H     50  42  41     0.926228913390   135.22720448    54.52418924
 O     31  29  18     1.994442277931   151.21651193    66.15487247
 H     53  31  29     0.965971014058    96.54507074   297.65751293
 H     53  31  29     0.981631295345   117.32149816    40.42815881
 O     45  44  12     1.765474440483   173.35794615    57.32978064
 H     56  45  44     0.980815986819   123.17771952   356.08175100
 H     56  45  44     1.006230589875   128.87264112   223.52406670
 O     26   6   4     2.764000723589   169.88154556   343.53380073
 H     59  26  27     0.978672570373    10.05545445   210.51849353
 H     59  26  27     0.976422039899    97.55635929   332.11883353
 O     15   1   2     2.741714791878   152.71698506   169.09929540
 H     62  15   1     0.944775105515     8.24966532   176.71765006
 H     62  15   1     0.955248658727   104.17371635    24.28517394
 O      3   1   2     2.538306522073   153.80146635    41.64795879
 H     65   3   1     0.970669871790    72.75088226   209.37844468
 H     65   3   1     0.978059302906    68.04240068   100.30693076
 O     29  18  17     2.603247971285   108.21016509   138.98233975
 H     68  29  18     0.935253976201   105.44762940    81.99329926
 H     68  29  18     0.972573904647     5.79770679    15.65209470
 O     66  65   3     2.054774926847   163.26158150   303.80521812
 H     71  66  65     0.961561230500   154.01786642   306.33472078
 H     71  66  65     0.972265395867    91.99363656   110.37168985
 O     27  26   6     2.072944765304   140.58213914   167.74975184
 H     74  27  26     0.931826164046    92.43004386   115.68039482
 H     74  27  26     1.011533489312    94.97935216   220.29203650
 O     30  29  18     1.832893886727   165.53667685    41.87298998
 H     77  30  29     0.963379468330   108.58255668   142.99672871
 H     77  30  29     0.973344748792   118.76091426    24.17053848
 O     46  44  12     2.679757451711    97.02562354    35.31051475
 H     80  46  44     0.946995248140   103.62963573   256.57045598
 H     80  46  44     0.972573904647    35.59447659   339.90369921
 O     24  23   3     1.999199839936   162.63290745   233.78643084
 H     83  24  23     0.936696322188   115.61552545   146.85311465
 H     83  24  23     0.968349110600   114.51254383   275.59286207
 O     25  23   3     3.137865516557    81.08997022   226.61102020
 H     86  25  23     0.938616002421    28.67225611     0.54860293
 H     86  25  23     0.947997890293    75.83403956   225.94703712
 O     59  26  27     3.312416036672    81.99938166   120.97122389
 H     89  59  26     0.990101004948    68.77551638   338.26541380
 H     89  59  26     0.952575456329   115.36522387    77.64953290
 O     39  38   5     2.010000000000   174.68992293    44.86150357
 H     92  39  38     0.972111104761   114.19143681   249.78257871
 H     92  39  38     0.978825827203    94.34625679   140.14555965
 O     28  26   6     1.959081417399   141.91923299    71.41346693
 H     95  28  26     0.941169485268   148.92353483   149.99952615
 H     95  28  26     0.954201236637   101.35959633     7.94559307
 O     24  23   3     3.014282667568    86.83192053   103.73267452
 H     98  24  23     0.948156105291   149.05480380   344.96557700
 H     98  24  23     0.946731218456    51.05684932   310.92959185
 O     49  47  19     1.967663589133   136.01004709    38.06392760
 H    101  49  47     0.973960984845   103.71590534    98.85545077
 H    101  49  47     0.986559678884    78.04833038   203.87863796
 Q     36  35  21     2.103283147843   143.66649183   155.28836679
 Q    104  36  35     1.555024115569    80.14304870   171.24603587
 Q    104  36  35     0.840832920383    61.53906626   155.16897726
 Q     94  92  39     4.532383478921   143.77791924   183.79798982
 Q    107  94  92     1.542368308803    85.86557244   340.91651783
 Q    107  94  92     0.846994687114   108.91911938   330.77727999
 Q     33  32  21     4.120449004660   118.75365439   256.88513051
 Q    110  33  32     1.645417880054    54.35230620    48.22153512
 Q    110  33  32     0.865621164251    34.47305696    37.17601032
 Q     37  35  21     2.445117584085   144.48900992   328.09933682
 Q    113  37  35     1.528299708827    51.74365732    88.16148949
 Q    113  37  35     0.818290901819    42.92038331   119.53807918
 Q    104  36  35     3.573695566217   159.54596349   279.66850819
 Q    116 104  36     1.548999677211   112.08495252   274.78540637
 Q    117 116 104     0.823043133742    23.67453173   204.31670364
 Q     76  74  27     2.217070138719   151.63570451   143.05418397
 Q    119  76  74     1.617003401357   160.22516651   115.02051631
 Q    119  76  74     0.845517592957   165.38299413    37.97142019
 Q    108 107  94     2.382540660723    92.09911599   321.32818058
 Q    122 108 107     1.591791443626    65.60832405   122.78763120
 Q    123 122 108     0.848881617188    22.50944786   106.77279667
 Q     43  41  22     5.109491168404   123.98248382   100.23361166
 Q    125  43  41     1.574452285717    36.72864583   206.77438541
 Q    126 125  43     0.856737999624    24.13282192   257.85512142
 Q     80  46  44     3.258235718913   144.13804975    65.81660752
 Q    128  80  46     1.513968295573    28.02625819   250.75511953
 Q    128  80  46     0.821888070238    50.62347740   275.73746472
 Q     90  89  59     2.504735514980    82.87262834   280.08465302
 Q    131  90  89     1.496495907111   125.83181313   237.84846940
 Q    131  90  89     0.814923309275   103.03276463   223.19126976
 Q     95  28  26     1.854238388126    88.18268639   243.04273035
 Q    134  95  28     1.593737745051   172.82055530   211.01976255
 Q    134  95  28     0.866314030823   157.33500184   300.21287936
 Q     41  22  20     3.785313725439   125.39207030   197.17421704
 Q    137  41  22     1.441873780884    35.96551548    47.16963539
 Q    138 137  41     0.819817052762    30.10694712   256.62628906
 Q    121 119 120     2.071376354022    95.12666538   255.65275266
 Q    140 121 119     1.510959959761   147.39390181     5.44773775
 Q    140 121 119     0.820914124620   153.11249706    54.30495337
 Q     48  47  19     4.965692298159   130.60677554   123.51462252
 Q    143  48  47     1.561377596868    71.18383460   186.09175784
 Q    144 143  48     0.818901703503    26.20485182    48.64827085
 Q     86  25  23     4.610054229616   108.77444347    45.38589912
 Q    146  86  25     1.576768847993   117.16331447   201.62147215
 Q    146  86  25     0.843208159353   111.43385151   178.38681606
 Q    107  94  92     2.462620555425    67.48631264   130.57635808
 Q    149 107  94     1.493017079608    61.58660564    31.96255011
 Q    150 149 107     0.821888070238    26.71555348    39.38309694
 Q    128  80  46     2.531047214099   134.72523174    55.49686806
 Q    152 128  80     1.637956043366    77.53543340    65.77434627
 Q    152 128  80     0.876413144584    58.01795971    53.85357124
 Q    129 128  80     3.142371715759    86.72241407   215.73405040
 Q    155 129 128     1.603121954188   114.51673994   160.00750905
 Q    155 129 128     0.860058137570   102.82256911   139.12335326
 Q     68  29  18     4.237050861153   113.51733537   291.08141131
 Q    158  68  29     1.559807680453    95.69823413    20.55717788
 Q    159 158  68     0.863539228987    25.51401423    14.36900204
 Q     69  68  29     2.475499949505   148.73998069   144.97902928
 Q    161  69  68     1.465059725745    88.48952835   248.01645563
 Q    161  69  68     0.804549563420    65.86710772   233.39538714
 Q     49  47  19     2.749872724327   122.98824266   240.52353699
 Q    164  49  47     1.468536686637    67.80046409   242.94149847
 Q    164  49  47     0.805294977012    54.11269111   215.93700259
 Q     33  32  21     2.336022260168   144.82085177   175.38401035
 Q    167  33  32     1.544959546396    62.96398327   115.61782749
 Q    168 167  33     0.836719785830    23.55351069    71.10096871
 Q    156 155 129     4.556083844707   152.69618656   329.81013438
 Q    170 156 155     1.539935063566   117.34302769   163.32948559
 Q    171 170 156     0.839106667832    25.39613008   125.52181067
 Q     40  38   5     3.970667450190   143.12655901   336.96821346
 Q    173  40  38     1.522497947453    41.63265843    92.61158372
 Q    174 173  40     0.803554602998    25.02062836   236.15292327
 Q    121 119 120     3.457831690525   130.03861909   165.45522633
 Q    176 121 119     1.523843824019    27.05712906   145.98684208
 Q    177 176 121     0.833666600027    24.61876672   252.81664590
 Q    171 170 156     2.602575647316    97.07738676   320.51078577
 Q    179 171 170     1.548321672005    88.87523328   174.99355923
 Q    179 171 170     0.833906469576    78.19780832   151.65372814
 Q    102 101  49     3.444909287630   118.33367095   287.39677565
 Q    182 102 101     1.578606980854    43.12678838    56.57354695
 Q    182 102 101     0.847466813510    23.54954450    27.87758759
 Q     61  59  26     2.765736791526   140.77120612   191.51388624
 Q    185  61  59     1.533460139684   127.53837840   160.61931211
 Q    185  61  59     0.827707677867   103.88877881   169.28725458
 Q    182 102 101     2.977935526502   159.50389776   198.49969049
 Q    188 182 102     1.603433815285    63.25920671     2.31350402
 Q    188 182 102     0.873441469132    46.43456195    22.71682711
 Q    124 123 122     1.908533468399    96.96640725   106.46443024
 Q    191 124 123     1.583003474412   131.49448773   234.46888237
 Q    192 191 124     0.850294066779    23.02357737   161.58079797
 Q    177 176 121     4.217499259040    96.89194791   114.00740028
 Q    194 177 176     1.565055909544    56.79126422   298.25403812
 Q    194 177 176     0.852467008159    71.73676389   276.77377288
 Q    122 108 107     2.668538926079   101.75704717   329.73055744
 Q    197 122 108     1.552030927527    56.08646158   215.52900030
 Q    197 122 108     0.825711814134    33.08411112   206.60066100
 Q     91  89  59     5.190703227887   103.99890557   164.85981625
 Q    200  91  89     1.593925970677    53.99912784   156.42558178
 Q    201 200  91     0.865967666833    23.24966424   317.34957687
 Q    148 146  86     3.005511603704    97.23581303     7.01884177
 Q    203 148 146     1.596652748722   105.51099806    12.12253032
 Q    203 148 146     0.855160803592   106.52150674    35.41278467
 Q    174 173  40     3.036132408180   118.87486656   129.26857317
 Q    206 174 173     1.487144915602    88.97970059   196.17808643
 Q    206 174 173     0.817496177361    63.67462082   201.13761101
 Q    199 197 122     1.979166491228    87.03961972   296.46818327
 Q    209 199 197     1.588867521224   153.78149317   334.46865808
 Q    210 209 199     0.845103543952    22.79325227   150.00761327
 Q    170 156 155     3.022482423439   107.73082375   284.20313685
 Q    212 170 156     1.500733154162    78.93820265    51.38122051
 Q    212 170 156     0.830963296422    80.47753868    24.61777825
 Q    180 179 171     2.462701768384   145.32428961   124.01649514
 Q    215 180 179     1.542368308803    72.56007364   239.75471610
 Q    215 180 179     0.846049643934    49.57478556   255.44550642
 Q    102 101  49     2.570778092329   105.58974737   184.90316155
 Q    218 102 101     1.595180240600    84.46279533   272.94824531
 Q    219 218 102     0.863365507766    22.62887583   288.00813126
 Q    127 126 125     4.045973306882    89.03795590   138.08106795
 Q    221 127 126     1.502464641847    58.13264100   260.87262414
 Q    222 221 127     0.814432317630    27.00879279   304.69894653
 Q    153 152 128     2.972423253845   151.10796497     0.02856113
 Q    224 153 152     1.545412566275    58.22545635    64.50885203
 Q    224 153 152     0.832225930863    79.66722897    56.11634609
 Q     56  45  44     4.037350616432    81.46799006   144.45585164
 Q    227  56  45     1.493653239544    89.77767243    83.68115388
 Q    228 227  56     0.830541991714    26.11476598   143.37962304
 Q    215 180 179     2.068477701113   122.61038878    29.84953996
 Q    230 215 180     1.587986146035    69.57505005    46.24459629
 Q    230 215 180     0.863017960416    67.88650662    71.85163715
 Q    111 110  33     2.381281167775    98.91351907   139.91922443
 Q    233 111 110     1.491140503105    90.81166328   196.25290732
 Q    234 233 111     0.823286098510    26.58908021   352.00267996
 Q    117 116 104     2.665389277385   142.17503665   300.71824023
 Q    236 117 116     1.561601741802    89.90914772   180.57436585
 Q    236 117 116     0.840595027347    67.43929069   170.41207436
 Q    189 188 182     3.194667431831   118.48452352   117.93416194
 Q    239 189 188     1.478276022940    42.97493234   351.94960890
 Q    239 189 188     0.807836617145    59.68121228    20.23374459
 Q    205 203 148     3.390545678796   115.17749058    43.25203398
 Q    242 205 203     1.599562440169    30.85718797   323.32564916
 Q    242 205 203     0.854751425854    45.80650470   293.39580113
 Q    170 156 155     2.574509662052    46.96074058    11.73712881
 Q    245 170 156     1.538408268309    56.45362565   127.27024127
 Q    246 245 170     0.832225930863    25.68470647   290.70380125
 Q    104  36  35     2.462884487750   138.46165454     4.69405172
 Q    248 104  36     1.589024858207    66.17133412   291.30573815
 Q    248 104  36     0.855862138431    56.83906374   266.84349902
 Q    141 140 121     2.183300254202   129.46522712   336.22264656
 Q    251 141 140     1.440902494966    72.71751811   190.30486573
 Q    252 251 141     0.795110055275    27.14338661   319.25454542
 Q     59  26  27     2.339871791360   132.12123248    90.46846654
 Q    254  59  26     1.484621163799   155.39106797    58.87589678
 Q    254  59  26     0.825772365728   157.39782924   349.99654149
 Q    230 215 180     2.386817965409   127.55555282   236.77042872
 Q    257 230 215     1.558717421472    69.93185822     8.81545538
 Q    258 257 230     0.843623138611    24.26482781    28.33974381
 Q    206 174 173     2.771876620631   120.97101856    28.77644453
 Q    260 206 174     1.672722332009    47.69793341    45.22374666
 Q    260 206 174     0.875157128749    41.12567799    15.24468266
 Q    145 144 143     2.208732668296   131.24655292   118.37280411
 Q    263 145 144     1.504460036026   116.03097824   255.19908111
 Q    263 145 144     0.818168686763   139.68382265   242.50269607
 Q     72  71  66     3.078392437621   115.08809615   294.89523029
 Q    266  72  71     1.630398724239   117.88781899   179.09390543
 Q    267 266  72     0.886227961644    23.28673446    92.74913623
 Q    144 143  48     2.602710126003   119.37344371   201.21040035
 Q    269 144 143     1.603652081968    71.15483694   112.54671228
 Q    269 144 143     0.856971411425    49.28887493   108.06476904
 Q     58  56  45     2.521765254737   158.40694667   306.15828250
 Q    272  58  56     1.615982673174    74.81682301   103.10915511
 Q    272  58  56     0.872868833216    56.11856240   119.01927763
 Q    260 206 174     3.734728905824    83.05752486   124.91750731
 Q    275 260 206     1.548483128742   125.57547592   319.90664880
 Q    275 260 206     0.822435407798   106.20501887   301.54567717
 Q    261 260 206     2.647300511842   157.84322505   124.86128818
 Q    278 261 260     1.564672489692    60.92181424   310.89217168
 Q    278 261 260     0.844630096551    36.89943022   323.03033182
 Q    172 171 170     2.026474771617    88.34535009    98.78847372
 Q    281 172 171     1.615580391067   166.01569879    33.22987594
 Q    282 281 172     0.875728268357    23.12807194   153.64692121
 Q    160 159 158     3.766603244304   106.18809224   108.52421647
 Q    284 160 159     1.617436242947   125.84404163   287.63602043
 Q    285 284 160     0.868619594529    21.58639331   147.62932118
 Q    173  40  38     3.378224385680   140.80706473   337.90198692
 Q    287 173  40     1.482497892073   129.83270596    79.98462123
 Q    288 287 173     0.801623352953    26.48318313   249.03395986
 Q    223 222 221     2.208664755005    79.80781375    77.77556877
 Q    290 223 222     1.480439124044   159.28468677   225.81607934
 Q    290 223 222     0.802371485037   152.96336920   289.77317890
 Q    222 221 127     3.430932817763   162.06273885    78.21513817
 Q    293 222 221     1.592136928785   124.04556497    25.35324833
 Q    293 222 221     0.854692927314   146.67806597    14.24879165
 Q    224 153 152     2.690799137803   126.90647333   212.97115928
 Q    296 224 153     1.469319570413    61.18482482   121.74030108
 Q    297 296 224     0.820243866176    27.97252095   329.19881566
 Q    182 102 101     2.184353451253   132.02520408   307.19606848
 Q    299 182 102     1.499633288508    96.37813987    81.88905976
 Q    299 182 102     0.820853214649   110.21255582    59.45682031
 Q    213 212 170     2.329399064136   107.55140388   278.40813969
 Q    302 213 212     1.512382226820   109.87341199   149.30564820
 Q    302 213 212     0.835523787812   126.31400965   172.00418012
 Q    205 203 148     2.486523677748   123.30548671   128.21749953
 Q    305 205 203     1.579525245129    88.16740223   329.75008034
 Q    305 205 203     0.849117188614   111.05116303   334.06354096
 Q    288 287 173     3.435200139730   147.51423746   272.54255018
 Q    308 288 287     1.572132309954   116.87842232   212.39602439
 Q    309 308 288     0.844570896965    24.99742798   149.21704146
 Q     80  46  44     1.768897962009    90.18130774   122.51292022
 Q    311  80  46     1.489429420953   127.07161797   214.85763336
 Q    312 311  80     0.829819257429    26.79978237   167.58284786
 Q    304 302 213     2.318965286502   115.44310248    76.16434084
 Q    314 304 302     1.464786673888    98.23271393   166.94611399
 Q    315 314 304     0.800499843848    27.42315329   224.45777121
 Q    162 161  69     2.198044585535   128.08598301   176.41519545
 Q    317 162 161     1.595023510799    85.04695217   179.27988822
 Q    317 162 161     0.859069263797    66.14040880   193.95173351
 Q    275 260 206     3.388746080780    75.18657842    68.73553519
 Q    320 275 260     1.592136928785    45.10033897   287.79459623
 Q    321 320 275     0.841189633793    21.15868454    69.53029804
 Q    157 155 129     2.388325773424    90.58577134   213.41277625
 Q    323 157 155     1.514925740754   144.74944120   234.97928124
 Q    324 323 157     0.828190799273    25.88200902    43.74193741
 Q    325 324 323     2.101094952638   111.24713305   136.62448558
 Q    326 325 324     1.548257084595   158.44810747    86.17455666
 Q    327 326 325     0.836361166004    23.96210699   200.00372532
 Q    125  43  41     2.499799991999   130.61685338   196.04894113
 Q    329 125  43     1.588898989867   119.85910308   215.71406041
 Q    330 329 125     0.856679636737    23.65589812   288.49461794
 Q    270 269 144     3.036461756716    88.45252651   150.79875272
 Q    332 270 269     1.545477272560    79.75310654   224.97421873
 Q    333 332 270     0.840178552452    24.50677197   202.83192986
 Q    148 146  86     2.108008538882    98.21884038   289.27396206
 Q    335 148 146     1.490670989857   133.54402880    56.25677162
 Q    335 148 146     0.823771813065   161.80596084    63.93028920
 Q     74  27  26     1.904442175546   122.33403704    19.56693507
 Q    338  74  27     1.498699436178   127.03287804    76.48102552
 Q    339 338  74     0.832225930863    27.66172930   136.37019708
 Q    333 332 270     2.278903244984   139.69465176   355.16087504
 Q    341 333 332     1.513472827638    76.78115213   149.15428438
 Q    341 333 332     0.834625664595    60.59703412   127.67179603
 Q    222 221 127     2.188172753692   141.70641847   287.13581170
 Q    344 222 221     1.687631476360    76.82805877   115.42207564
 Q    345 344 222     0.899221885855    21.76219563   137.41321698
 Q     71  66  65     2.333323809504    76.41940518   207.64121722
 Q    347  71  66     1.622744588652   126.51449211   342.71743946
 Q    348 347  71     0.868216562846    21.38424598   151.32100320
 Q    265 263 145     2.974659644396    96.36233211   204.86851224
 Q    350 265 263     1.539545387444   128.11125670    70.01426804
 Q    351 350 265     0.842674314311    24.34243136   192.44447977
 Q     38   5   4     2.194219679066   122.89112166    42.45154060
 Q    353  38   5     1.470918080656   135.88048571   315.60967077
 Q    353  38   5     0.810185164021   161.41305286   319.24993585
 Q    165 164  49     4.422714098831   179.14809849    24.83422693
 Q    356 165 166     1.513439790676    53.33000268   332.73767948
 Q    357 356 165     0.834625664595    25.66866260    23.79070630
 Q    283 282 281     1.986630312866   112.59724812   167.58075993
 Q    359 283 282     1.400678407059   146.49642414   327.48558537
 Q    359 283 282     0.814739222083   174.52443412    31.47331423
 Q    310 309 308     2.338054747007    95.84809152   268.64860362
 Q    362 310 309     1.656351411990   143.27800577    98.67120140
 Q    362 310 309     0.894762538331   131.30634372   127.01544343
 Q    227  56  45     2.593029116690    56.37396445   276.34508038
 Q    365 227  56     1.591508718167    74.54389473     2.97218197
 Q    365 227  56     0.858428797280    51.86005749     2.10958608
 Q    201 200  91     2.224724702070    90.83861200   258.72596450
 Q    368 201 200     1.543016526159   149.65857377   281.19415789
 Q    369 368 201     0.831985576798    24.76541976   308.83197633
 Q    223 222 221     3.184242453080   140.22665139   158.86148798
 Q    371 223 222     1.563617600310    76.56401540   313.31328640
 Q    372 371 223     0.846758525201    22.91728648   229.85114059
 Q    173  40  38     2.307812817366   108.97247685   258.85889877
 Q    374 173  40     1.566556733732    77.95896072   291.32953008
 Q    374 173  40     0.847230783199    53.65394750   297.10037645
 Q    298 297 296     3.075873859572   132.15315575   241.70551452
 Q    377 298 297     1.513770127860    89.40194884   321.67464417
 Q    378 377 298     0.825166649835    24.60422019   235.43391642
 Q     46  44  12     3.277697362479   175.36297889   126.50681227
 Q    380  46  44     1.541071056116   155.92569130   132.74503361
 Q    380  46  44     0.832586331860   167.58969262   208.48679127
 Q    227  56  45     3.572534114603   133.45931194   248.67931561
 Q    383 227  56     1.563937338898    91.67587213   118.27534060
 Q    384 383 227     0.848763806957    24.71713491   280.68805796
 Q    268 267 266     1.890211628363   112.15777584   114.00528244
 Q    386 268 267     1.509337603056   156.74585646   358.87639720
 Q    386 268 267     0.820792300159   165.82011299   284.84768619
 Q    252 251 141     2.739087439276    78.25926275   197.18162922
 Q    389 252 251     1.528332424573    72.51328110   107.48422823
 Q    389 252 251     0.847230783199    89.49879363    87.29655494
 Q    336 335 148     2.452610853764   147.09768257   321.07222619
 Q    392 336 335     1.551773179302    78.50573910    57.15779098
 Q    392 336 335     0.842970936628    55.72611703    61.66035553
 Q    301 299 182     2.041959842896   103.59531241   268.08220235
 Q    395 301 299     1.615704180845   134.75275036    50.02059525
 Q    395 301 299     0.861452262171   156.43837325    37.46811574
 Q    289 288 287     2.075331298853   124.17081343   181.37403363
 Q    398 289 288     1.602310831268   133.10925285   123.31169308
 Q    399 398 289     0.880567998510    24.80221317   120.61117928
 Q    367 365 227     1.942627087220    86.88906525   275.36560538
 Q    401 367 365     1.611303819892   142.68305125   137.56955153
 Q    402 401 367     0.875956619930    23.17909938   196.37085106
 Q    355 353  38     1.962727693798   123.71305655   229.39728341
 Q    404 355 353     1.571941474738   128.32366864   112.30725726
 Q    405 404 355     0.851469318296    23.79330118   136.39858923
 Q    406 405 404     3.268302311598    95.53877912   120.59573815
 Q    407 406 405     1.566780137735    17.24174518   176.34827415
 Q    407 406 405     0.855219270129    42.21629709   184.11795590
 Q    391 389 252     2.145600149142    94.68262728   157.50765842
 Q    410 391 389     1.540422020097   135.53005201   127.47293538
 Q    410 391 389     0.836719785830   157.44921486   102.67503486
 Q    333 332 270     2.220495440211   111.37208452   204.78329470
 Q    413 333 332     1.580063289872   167.36062906   350.41244538
 Q    413 333 332     0.830602191184   155.49358874    63.84633929
 Q    207 206 174     2.127439775881   120.45470452   271.21352502
 Q    416 207 206     1.574928569809   112.58505818   251.06619664
 Q    416 207 206     0.867294644282    86.74392977   247.88297890
 Q    385 384 383     2.139556028712   115.28351662   163.73678569
 Q    419 385 384     1.605023364316   161.74454873   328.31399441
 Q    420 419 385     0.861220064792    21.91421403   203.64017121
 Q    218 102 101     2.307336126359    82.87820118    28.76555280
 Q    422 218 102     1.511125408429    54.44188783    35.21796086
 Q    422 218 102     0.841189633793    54.72054375    67.45437066
 Q    153 152 128     2.442969504517   144.54775863   143.30800437
 Q    425 153 152     1.606393476082    59.91879481   110.64502815
 Q    425 153 152     0.871435597161    45.30947888    87.70457912
 Q    159 158  68     3.243593686022   108.71430329   122.19207562
 Q    428 159 158     1.541071056116   120.56540016   172.26493120
 Q    429 428 159     0.845931439302    24.50660475    67.67974103
 Q    268 267 266     2.377772066452   120.92348885   194.43667097
 Q    431 268 267     1.512712794948   162.11157100   243.32676351
 Q    432 431 268     0.830602191184    25.55974063   205.93977011
 Q    208 206 174     1.933856251121   122.61920780    44.60588061
 Q    434 208 206     1.521150880090   137.41245149    79.61004599
 Q    435 434 208     0.837257427557    25.76290566   187.00498178
 Q    175 174 173     2.606357611687   125.61111647   225.28776681
 Q    437 175 174     1.531959529492   109.78437713   116.49882530
 Q    437 175 174     0.832886546896   131.96275955   128.87452664
 Q     88  86  25     2.170829334609   102.38823375   150.34895152
 Q    440  88  86     1.637956043366    68.33844469   146.92098961
 Q    441 440  88     0.872754260946    21.32023369   216.44043215
 Q    189 188 182     2.711567812171   120.06835017   281.71799452
 Q    443 189 188     1.412409289123   108.65897820    78.39556945
 Q    444 443 189     0.803679040414    30.05507297   227.61526642
 Q    219 218 102     2.118159578502   130.77966791   150.16038132
 Q    446 219 218     1.400071426749    88.35561712   242.96945303
 Q    446 219 218     0.781152993977    65.93513458   223.41041629
 Q    138 137  41     2.081682012220    91.14350127    78.85776246
 Q    449 138 137     1.605085667496    64.59224542   213.73075192
 Q    449 138 137     0.867236991831    68.40271510   188.49075062
 Q    266  72  71     2.275302177734    83.56920397    14.47123132
 Q    452 266  72     1.566652482205    65.66626302   130.06482472
 Q    452 266  72     0.843030248568    51.95185008   105.77657067
 Q    247 246 245     2.301151885470   125.24347134   190.20713580
 Q    455 247 246     1.504991694329   148.24207381   259.97126002
 Q    455 247 246     0.840535543567   174.65826157   279.63733547
 Q    157 155 129     2.028028599404   113.29930738   339.79099618
 Q    458 157 155     1.560160248180   149.40958952   287.11552737
 Q    459 458 157     0.839642781187    26.87432317   206.67519148
 Q    277 275 260     1.995820633223   101.24901057   286.55743251
 Q    461 277 275     1.534828980701   126.24709282     6.41892288
 Q    462 461 277     0.841427358719    25.70954361   172.76116303
 Q    293 222 221     2.261769218996    43.20626289    96.47122986
 Q    464 293 222     1.487581930517    86.77638082   285.33455727
 Q    465 464 293     0.816700679564    26.17728405   110.63936481
 Q     32  21  20     1.774964788383    99.18367185   358.78789368
 Q    467  32  21     1.555474204222   130.54999253   127.91754558
 Q    467  32  21     0.858952850860   154.94076447   140.31964844
 Q    439 437 175     2.028349082382   103.88471253   230.17290176
 Q    470 439 437     1.593674998235   157.27102034    13.89996303
 Q    470 439 437     0.846522297403   172.13721602   294.14522828
 Q    358 357 356     1.957396229689   111.09908608   210.22142976
 Q    473 358 357     1.537205256301   149.77602573   198.58105405
 Q    474 473 358     0.831685036537    23.98247674   176.63482656
 Q    418 416 207     2.260575148054   139.28715793   300.73418074
 Q    476 418 416     1.525942331807   150.49331060    50.63907571
 Q    476 418 416     0.829698740508   175.19329738    45.17671288
 Q     92  39  38     1.815323662601   100.90525220    42.04428253
 Q    479  92  39     1.510132444523   145.47261653    42.88726364
 Q    479  92  39     0.833546639367   168.73408564    77.04415422
 Q     89  59  26     2.184559452155   139.14616925   243.08736579
 Q    482  89  59     1.494021418856   112.67694085   177.49476541
 Q    483 482  89     0.821035931004    25.36425438   203.04896027
 Q    422 218 102     2.328969729301   109.70504901   280.07980204
 Q    485 422 218     1.501532550430    72.07819130   252.76195867
 Q    486 485 422     0.819451035755    27.74174474   323.20448013
 Q    451 449 138     2.110379112861   114.00654785   203.46251527
 Q    488 451 449     1.661144183989   172.90496123   116.09228038
 Q    489 488 451     0.887693640847    21.22069293   110.09081712
 Q    451 449 138     2.190388093467    79.24442370   289.00855720
 Q    491 451 449     1.601187059653   117.84024845   302.14751050
 Q    492 491 451     0.865390085453    23.01045806   166.42530106
 Q     77  30  29     2.147580033433    96.65677546   270.29499285
 Q    494  77  30     1.607140317458   153.49879646   299.96495429
 Q    495 494  77     0.860755482120    25.22886390   149.26771540
 Q    478 476 477     2.015365971728   102.39056457   153.28831088
 Q    497 478 476     1.584739726264   146.03512872    81.77873401
 Q    498 497 478     0.861974477580    24.14477088   153.87842650
 Q    196 194 177     1.841765457380    88.84309019   317.60396911
 Q    500 196 194     1.463420650394   135.95654855   265.20343274
 Q    500 196 194     0.809753048775   162.10196391   249.24477619
 Q    381 380  46     2.612182995121    76.97741417   261.33944457
 Q    503 381 380     1.562081944073    76.78951328   115.26804624
 Q    504 503 381     0.858487041253    24.80552076   255.71504850
 Q     83  24  23     2.079086337794   125.85131155    28.94017967
 Q    506  83  24     1.535252422242   149.63276958    84.49751167
 Q    507 506  83     0.831564790019    24.36032665   193.26835323
 Q    302 213 212     2.785139134765    92.85992666    12.50465597
 Q    509 302 213     1.517794452487   107.75934570    47.28974619
 Q    509 302 213     0.823711114408   119.60928485    70.21735574
 Q    188 182 102     1.948974089104   152.17172405   217.45320118
 Q    512 188 182     1.564704444935    86.82881858   268.01959769
 Q    513 512 188     0.854283325367    24.32848215    76.72809966
 Q    511 509 302     1.882471779337   103.82766066    65.73007867
 Q    515 511 509     1.471393896956   149.15573230     5.41368792
 Q    515 511 509     0.814370922860   173.98850503   323.22767996
 Q    114 113  37     2.081009370474    90.03422896   171.41136944
 Q    518 114 113     1.486102284501    79.86495579    94.93771497
 Q    519 518 114     0.814186710773    27.49505905    90.78327851
 Q    468 467  32     2.233584562984   155.06759775   351.01394268
 Q    521 468 467     1.557048489932    66.49944850   339.40232761
 Q    521 468 467     0.847761758987    49.72488003   317.33842327
 Q     59  26  27     1.771609437771   121.53521620   164.44564181
 Q    524  59  26     1.630460057775   154.36431220   286.37225459
 Q    524  59  26     0.882779700718   161.55525694   224.73877411
 Q     81  80  46     2.261437595867   115.48310746   300.67762613
 Q    527  81  80     1.399356995195   121.74713088   138.15337758
 Q    527  81  80     0.787083223046    97.84985873   119.22176487
 Q    265 263 145     1.905701970404   104.91453516   290.86370307
 Q    530 265 263     1.516113452219   130.11190343    32.93382256
 Q    531 530 265     0.828613299435    24.08523072   125.97416395
 Q    221 127 126     2.829081122909   131.58489949    59.22112735
 Q    533 221 127     1.598561853667    58.31079712   319.11918182
 Q    533 221 127     0.857554662981    37.24507812   303.00479978
 Q    146  86  25     2.540000000000   108.75771213     6.53620713
 Q    536 146  86     1.544959546396    99.48698249   155.65008810
 Q    537 536 146     0.841011296000    25.63841118    89.32279248
 Q    327 326 325     2.170230402515   151.55039145   325.30663452
 Q    539 327 326     1.502464641847    97.20224264   141.03022701
 Q    539 327 326     0.816884324736    75.03818806   126.59295394
 Q    425 153 152     2.587547101021    78.88604159   301.81300852
 Q    542 425 153     1.545736070615   117.59791665   345.14971109
 Q    543 542 425     0.847761758987    24.51346539   296.22032358
 Q    183 182 102     2.285891510986    98.05115924   183.04926212
 Q    545 183 182     1.567003509888    64.60257914   184.87173439
 Q    546 545 183     0.848822714116    23.83150522   103.52781969
 Q    106 104  36     2.107605276137   108.73508046   240.67162448
 Q    548 106 104     1.569267344973   120.52754005   220.23303588
 Q    548 106 104     0.844452485342   141.01314756   208.51464560
 Q    364 362 310     2.269559428612    94.73414517    71.54876587
 Q    551 364 362     1.524991803257   141.97440581    60.38871984
 Q    552 551 364     0.833846508657    27.13980334   205.96176135
 Q    544 543 542     2.169469981355    87.13899683   220.87149381
 Q    554 544 543     1.535903642811   151.79678151   200.71202556
 Q    555 554 544     0.843919427434    26.71663738   216.14336993
 Q    400 399 398     2.121933080943    90.08892548   245.27762342
 Q    557 400 399     1.658041012762   127.52101948    50.58890327
 Q    558 557 400     0.898109124773    22.65539989   184.08642237
 Q    383 227  56     2.837622244063   103.63341653   320.29574932
 Q    560 383 227     1.547546445183    92.70573397    37.51450039
 Q    561 560 383     0.846522297403    24.26468835   152.96133417
 Q    498 497 478     2.536710468303    90.07553875    76.57178679
 Q    563 498 497     1.555988431834    88.18956018   254.56594613
 Q    564 563 498     0.858195781859    24.99304402   225.70151641
 Q    485 422 218     2.656407348281   131.10518191    77.62506756
 Q    566 485 422     1.514628667364    66.46203100   145.04182525
 Q    566 485 422     0.826740588093    45.71937352   164.87223165
 Q    213 212 170     2.304452212566   120.96152361    75.01573923
 Q    569 213 212     1.586978260721    71.65224963   178.49868565
 Q    570 569 213     0.858719977641    23.28204241   336.55137732
 Q     38   5   4     1.800555469848    78.59297763   325.46578972
 Q    572  38   5     1.398177385027   135.47386359   293.82957218
 Q    572  38   5     0.797621464104   162.89005598   267.61685097
 Q    169 168 167     2.213007004056   103.51390609   105.73682839
 Q    575 169 168     1.634441800738   157.14660251   181.20105074
 Q    576 575 169     0.865621164251    20.32708919   104.45689003
 Q    257 230 215     2.190913051675   167.04959182    37.10365532
 Q    578 257 259     1.638108665504    73.63678109   158.69251986
 Q    579 578 257     0.861742420912    20.14147162    98.94873212
 Q    498 497 478     2.188972361635   169.35028116   229.21283005
 Q    581 498 499     1.543599689039    65.30242312   136.07919304
 Q    581 498 499     0.850940655980    53.67459236   163.83900234
 Q    244 242 205     1.817938392796   104.27305470   294.87786505
 Q    584 244 242     1.575119043120   129.58067997   297.40026528
 Q    584 244 242     0.855336191214   140.82339756   327.69971133
 Q    357 356 165     2.375310506018   121.90981178   206.25979683
 Q    587 357 356     1.543048929879    72.88728461   220.67502795
 Q    587 357 356     0.839583229942    57.12863527   243.51321151
 Q    553 552 551     2.092343184088    95.95806225   249.98276611
 Q    590 553 552     1.503263117355   114.86181287   142.66436564
 Q    591 590 553     0.814555093287    24.39134584   177.71995478
 Q    440  88  86     2.157475376453   104.06880196   265.80827811
 Q    593 440  88     1.525352418296    85.95570870    43.48281804
 Q    593 440  88     0.843030248568    65.30429045    59.70321928
 Q    297 296 224     2.483243846262   132.49762191   139.88855640
 Q    596 297 296     1.501798921294    60.84735265   126.87811825
 Q    597 596 297     0.836361166004    26.42619397    50.80673167
 Q    233 111 110     2.269228943937    71.08255519   279.38853562
 Q    599 233 111     1.602841227321   134.28931168   179.80683615
 Q    600 599 233     0.844097150807    21.65108294   192.87669773
 Q    248 104  36     2.228609431910   129.30936570    19.93496779
 Q    602 248 104     1.542757271900    74.50553200    45.65765905
 Q    602 248 104     0.830240928888    61.93527929    67.28225015
 Q    442 441 440     2.148324928869    97.63775493   112.45235800
 Q    605 442 441     1.595180240600   157.43441439   310.82594043
 Q    606 605 442     0.859476584905    21.99862433   127.84337888
 Q    146  86  25     2.354081561884    57.27256418   331.27115027
 Q    608 146  86     1.508210860589   100.54073223    82.19687000
 Q    608 146  86     0.825953993876    77.44980642    93.77168493
 Q    403 402 401     2.069541011915   101.11258597   216.58079158
 Q    611 403 402     1.495794103478   131.48242125   153.10796223
 Q    611 403 402     0.810493676718   157.66398083   148.04455870
 Q    233 111 110     2.992173123334   125.39607972    98.25008685
 Q    614 233 111     1.440069442770    41.93565996    36.37644298
 Q    614 233 111     0.801061795369    57.87227263     8.84231960

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.023772291870     0.00000000     0.00000000
 H      1   2   0     2.055549547883   108.83065286     0.00000000
 C      1   2   3     2.951181134739   120.07369325   236.79517319
 H      4   1   2     2.096489120219   110.37440795   191.06763977
 H      4   1   2     2.098361973991    97.20524322   306.39890459
 C      4   1   2     2.998537494778   116.18022661    67.57629175
 H      7   4   1     2.038453107756   103.99022889   222.31618313
 H      7   4   1     2.020240092141   116.01767705   116.97228129
 C      7   4   1     2.813090779281   115.37902559   337.29084310
 H     10   7   4     2.024477992280   108.89335518   304.56579925
 H     10   7   4     2.082646244671   108.00837660   188.52413007
 O     10   7   4     2.658140126935   113.45954827    72.03609504
 H     13  10   7     1.826398556414   106.02517017   185.86626124
 O      1   2   3     2.699134939825   107.56399597   114.57879772
 H     15   1   2     1.984392406373   109.79335070     9.20575850
 O     16  15   1     3.673318469469   168.36903961    19.49884463
 H     17  16  15     1.825420669876    93.58773650   314.50605048
 H     17  16  15     1.755818981187   108.12633035   209.82364734
 O     14  13  10     3.776522056438   142.92380431   259.23076047
 H     20  14  13     1.771309568391    77.82371341   135.46365843
 H     20  14  13     1.861260331570    92.82467767    27.13108657
 O      3   1   2     5.429601169088   118.64014372   129.66120140
 H     23   3   1     1.786665855567   131.54442021    59.29799767
 H     23   3   1     1.863273801158    63.04892611   325.53765946
 O      6   4   1     5.567897752272   157.45611897    74.15305545
 H     26   6   4     1.813940231411    74.68312780    98.54216253
 H     26   6   4     1.874928331801    87.94945717   201.84375062
 O     18  17  16     3.370976934793   170.95187335    56.58873500
 H     29  18  17     1.840422511510   122.47449852   247.05223197
 H     29  18  17     1.833813452840   109.36518390    14.48033969
 O     21  20  14     5.315944382028    81.36472110    87.91005533
 H     32  21  20     1.872546017388   117.43223605   144.24875805
 H     32  21  20     1.836634930495    15.43778986   107.99140406
 O     21  20  14     3.246151289220   151.61770804   111.91817968
 H     35  21  20     1.837120954195   141.50372349   287.98574409
 H     35  21  20     1.844783134341   114.77011698   105.29759629
 O      5   4   1     6.497388511544   117.32868911   162.67696772
 H     38   5   4     1.809209233836    53.12496459   156.53600217
 H     38   5   4     1.851063676470   125.39424527   230.96641351
 O     22  20  14     5.622975295589   104.15504800   193.81492531
 H     41  22  20     1.808024550156    41.21383012   171.91726629
 H     41  22  20     1.850291837105    75.75927506    46.04659904
 O     12  10   7     4.457591176951   129.48021928   146.53292405
 H     44  12  10     1.844008666156    89.31296847   300.92099231
 H     44  12  10     1.884711706723   134.08637073   184.66008711
 O     19  17  16     4.076117806607   137.44462452    26.70756750
 H     47  19  17     1.761099040933   118.15449400    72.19658732
 H     47  19  17     1.844395940899    78.92236361   169.01501068
 O     42  41  22     3.262227826645   173.04293819   206.41181499
 H     50  42  41     1.883005656048   117.48572134   258.54978945
 H     50  42  41     1.750318983627   135.22720448    54.52418924
 O     31  29  18     3.768949695204   151.21651193    66.15487247
 H     53  31  29     1.825420669876    96.54507074   297.65751293
 H     53  31  29     1.855014312688   117.32149816    40.42815881
 O     45  44  12     3.336263188951   173.35794615    57.32978064
 H     56  45  44     1.853473602860   123.17771952   356.08175100
 H     56  45  44     1.901500242438   128.87264112   223.52406670
 O     26   6   4     5.223204401543   169.88154556   343.53380073
 H     59  26  27     1.849423132785    10.05545445   210.51849353
 H     59  26  27     1.845170246533    97.55635929   332.11883353
 O     15   1   2     5.181090093969   152.71698506   169.09929540
 H     62  15   1     1.785366207569     8.24966532   176.71765006
 H     62  15   1     1.805158354790   104.17371635    24.28517394
 O      3   1   2     4.796704170665   153.80146635    41.64795879
 H     65   3   1     1.834300224131    72.75088226   209.37844468
 H     65   3   1     1.848264225225    68.04240068   100.30693076
 O     29  18  17     4.919425724415   108.21016509   138.98233975
 H     68  29  18     1.767373880681   105.44762940    81.99329926
 H     68  29  18     1.837898324781     5.79770679    15.65209470
 O     66  65   3     3.882961878589   163.26158150   303.80521812
 H     71  66  65     1.817087386641   154.01786642   306.33472078
 H     71  66  65     1.837315327677    91.99363656   110.37168985
 O     27  26   6     3.917297897170   140.58213914   167.74975184
 H     74  27  26     1.760896254469    92.43004386   115.68039482
 H     74  27  26     1.911521270090    94.97935216   220.29203650
 O     30  29  18     3.463667478452   165.53667685    41.87298998
 H     77  30  29     1.820523358187   108.58255668   142.99672871
 H     77  30  29     1.839355009106   118.76091426    24.17053848
 O     46  44  12     5.064007689068    97.02562354    35.31051475
 H     80  46  44     1.789561669110   103.62963573   256.57045598
 H     80  46  44     1.837898324781    35.59447659   339.90369921
 O     24  23   3     3.777940184458   162.63290745   233.78643084
 H     83  24  23     1.770099519586   115.61552545   146.85311465
 H     83  24  23     1.829914621060   114.51254383   275.59286207
 O     25  23   3     5.929706471369    81.08997022   226.61102020
 H     86  25  23     1.773727189491    28.67225611     0.54860293
 H     86  25  23     1.791456388189    75.83403956   225.94703712
 O     59  26  27     6.259559150918    81.99938166   120.97122389
 H     89  59  26     1.871019744273    68.77551638   338.26541380
 H     89  59  26     1.800106734356   115.36522387    77.64953290
 O     39  38   5     3.798349529182   174.68992293    44.86150357
 H     92  39  38     1.837023759742   114.19143681   249.78257871
 H     92  39  38     1.849712746223    94.34625679   140.14555965
 O     28  26   6     3.702127352939   141.91923299    71.41346693
 H     95  28  26     1.778552572761   148.92353483   149.99952615
 H     95  28  26     1.803179013893   101.35959633     7.94559307
 O     24  23   3     5.696168731929    86.83192053   103.73267452
 H     98  24  23     1.791755371205   149.05480380   344.96557700
 H     98  24  23     1.789062725316    51.05684932   310.92959185
 O     49  47  19     3.718345307150   136.01004709    38.06392760
 H    101  49  47     1.840519526481   103.71590534    98.85545077
 H    101  49  47     1.864327607860    78.04833038   203.87863796
 Q     36  35  21     3.974629131515   143.66649183   155.28836679
 Q    104  36  35     2.938569710068    80.14304870   171.24603587
 Q    104  36  35     1.588943943909    61.53906626   155.16897726
 Q     94  92  39     8.564963509071   143.77791924   183.79798982
 Q    107  94  92     2.914653701277    85.86557244   340.91651783
 Q    107  94  92     1.600587995533   108.91911938   330.77727999
 Q     33  32  21     7.786520167595   118.75365439   256.88513051
 Q    110  33  32     3.109389169159    54.35230620    48.22153512
 Q    110  33  32     1.635786936161    34.47305696    37.17601032
 Q     37  35  21     4.620602599155   144.48900992   328.09933682
 Q    113  37  35     2.888067900234    51.74365732    88.16148949
 Q    113  37  35     1.546345702318    42.92038331   119.53807918
 Q    104  36  35     6.753305906159   159.54596349   279.66850819
 Q    116 104  36     2.927185171461   112.08495252   274.78540637
 Q    117 116 104     1.555326119177    23.67453173   204.31670364
 Q     76  74  27     4.189655381874   151.63570451   143.05418397
 Q    119  76  74     3.055693586184   160.22516651   115.02051631
 Q    119  76  74     1.597796692101   165.38299413    37.97142019
 Q    108 107  94     4.502349351699    92.09911599   321.32818058
 Q    122 108 107     3.008049890772    65.60832405   122.78763120
 Q    123 122 108     1.604153776606    22.50944786   106.77279667
 Q     43  41  22     9.655538991973   123.98248382   100.23361166
 Q    125  43  41     2.975283630932    36.72864583   206.77438541
 Q    126 125  43     1.619000187813    24.13282192   257.85512142
 Q     80  46  44     6.157173188505   144.13804975    65.81660752
 Q    128  80  46     2.860985454072    28.02625819   250.75511953
 Q    128  80  46     1.553143365487    50.62347740   275.73746472
 Q     90  89  59     4.733264161218    82.87262834   280.08465302
 Q    131  90  89     2.827967424974   125.83181313   237.84846940
 Q    131  90  89     1.539981874679   103.03276463   223.19126976
 Q     95  28  26     3.504002740562    88.18268639   243.04273035
 Q    134  95  28     3.011727867439   172.82055530   211.01976255
 Q    134  95  28     1.637096264228   157.33500184   300.21287936
 Q     41  22  20     7.153206272054   125.39207030   197.17421704
 Q    137  41  22     2.724746565552    35.96551548    47.16963539
 Q    138 137  41     1.549229709639    30.10694712   256.62628906
 Q    121 119 120     3.914334029381    95.12666538   255.65275266
 Q    140 121 119     2.855300523268   147.39390181     5.44773775
 Q    140 121 119     1.551302874999   153.11249706    54.30495337
 Q     48  47  19     9.383798508843   130.60677554   123.51462252
 Q    143  48  47     2.950576049720    71.18383460   186.09175784
 Q    144 143  48     1.547499950222    26.20485182    48.64827085
 Q     86  25  23     8.711739956499   108.77444347    45.38589912
 Q    146  86  25     2.979661299205   117.16331447   201.62147215
 Q    146  86  25     1.593432495066   111.43385151   178.38681606
 Q    107  94  92     4.653678421518    67.48631264   130.57635808
 Q    149 107  94     2.821393393725    61.58660564    31.96255011
 Q    150 149 107     1.553143365487    26.71555348    39.38309694
 Q    128  80  46     4.782986066672   134.72523174    55.49686806
 Q    152 128  80     3.095288341363    77.53543340    65.77434627
 Q    152 128  80     1.656180823433    58.01795971    53.85357124
 Q    129 128  80     5.938221953764    86.72241407   215.73405040
 Q    155 129 128     3.029461452692   114.51673994   160.00750905
 Q    155 129 128     1.625274339257   102.82256911   139.12335326
 Q     68  29  18     8.006865743075   113.51733537   291.08141131
 Q    158  68  29     2.947609337643    95.69823413    20.55717788
 Q    159 158  68     1.631852648684    25.51401423    14.36900204
 Q     69  68  29     4.678016949101   148.73998069   144.97902928
 Q    161  69  68     2.768561651496    88.48952835   248.01645563
 Q    161  69  68     1.520378336031    65.86710772   233.39538714
 Q     49  47  19     5.196506352119   122.98824266   240.52353699
 Q    164  49  47     2.775132155361    67.80046409   242.94149847
 Q    164  49  47     1.521786963574    54.11269111   215.93700259
 Q     33  32  21     4.414442314461   144.82085177   175.38401035
 Q    167  33  32     2.919550430676    62.96398327   115.61782749
 Q    168 167  33     1.581171246053    23.55351069    71.10096871
 Q    156 155 129     8.609750709679   152.69618656   329.81013438
 Q    170 156 155     2.910055534162   117.34302769   163.32948559
 Q    171 170 156     1.585681799350    25.39613008   125.52181067
 Q     40  38   5     7.503474049735   143.12655901   336.96821346
 Q    173  40  38     2.877104160144    41.63265843    92.61158372
 Q    174 173  40     1.518498133319    25.02062836   236.15292327
 Q    121 119 120     6.534354912286   130.03861909   165.45522633
 Q    176 121 119     2.879647498263    27.05712906   145.98684208
 Q    177 176 121     1.575401561048    24.61876672   252.81664590
 Q    171 170 156     4.918155216239    97.07738676   320.51078577
 Q    179 171 170     2.925903927304    88.87523328   174.99355923
 Q    179 171 170     1.575854848803    78.19780832   151.65372814
 Q    102 101  49     6.509935109823   118.33367095   287.39677565
 Q    182 102 101     2.983134866910    43.12678838    56.57354695
 Q    182 102 101     1.601480185120    23.54954450    27.87758759
 Q     61  59  26     5.226485094494   140.77120612   191.51388624
 Q    185  61  59     2.897819701288   127.53837840   160.61931211
 Q    185  61  59     1.564140830113   103.88877881   169.28725458
 Q    182 102 101     5.627482589563   159.50389776   198.49969049
 Q    188 182 102     3.030050784757    63.25920671     2.31350402
 Q    188 182 102     1.650565170670    46.43456195    22.71682711
 Q    124 123 122     3.606605572697    96.96640725   106.46443024
 Q    191 124 123     2.991443035684   131.49448773   234.46888237
 Q    192 191 124     1.606822919511    23.02357737   161.58079797
 Q    177 176 121     7.969918569601    96.89194791   114.00740028
 Q    194 177 176     2.957527053314    56.79126422   298.25403812
 Q    194 177 176     1.610929183624    71.73676389   276.77377288
 Q    122 108 107     5.042807747998   101.75704717   329.73055744
 Q    197 122 108     2.932913404402    56.08646158   215.52900030
 Q    197 122 108     1.560369194256    33.08411112   206.60066100
 Q     91  89  59     9.809007543168   103.99890557   164.85981625
 Q    200  91  89     3.012083562325    53.99912784   156.42558178
 Q    201 200  91     1.636441731145    23.24966424   317.34957687
 Q    148 146  86     5.679593823323    97.23581303     7.01884177
 Q    203 148 146     3.017236426056   105.51099806    12.12253032
 Q    203 148 146     1.616019719253   106.52150674    35.41278467
 Q    174 173  40     5.737458757783   118.87486656   129.26857317
 Q    206 174 173     2.810296611941    88.97970059   196.17808643
 Q    206 174 173     1.544843890740    63.67462082   201.13761101
 Q    199 197 122     3.740082641855    87.03961972   296.46818327
 Q    209 199 197     3.002524478195   153.78149317   334.46865808
 Q    210 209 199     1.597014252875    22.79325227   150.00761327
 Q    170 156 155     5.711664024891   107.73082375   284.20313685
 Q    212 170 156     2.835974661461    78.93820265    51.38122051
 Q    212 170 156     1.570293057577    80.47753868    24.61777825
 Q    180 179 171     4.653831891769   145.32428961   124.01649514
 Q    215 180 179     2.914653701277    72.56007364   239.75471610
 Q    215 180 179     1.598802122736    49.57478556   255.44550642
 Q    102 101  49     4.858066545587   105.58974737   184.90316155
 Q    218 102 101     3.014453788976    84.46279533   272.94824531
 Q    219 218 102     1.631524363152    22.62887583   288.00813126
 Q    127 126 125     7.645781495162    89.03795590   138.08106795
 Q    221 127 126     2.839246698991    58.13264100   260.87262414
 Q    222 221 127     1.539054034935    27.00879279   304.69894653
 Q    153 152 128     5.617065903867   151.10796497     0.02856113
 Q    224 153 152     2.920406514180    58.22545635    64.50885203
 Q    224 153 152     1.572679090878    79.66722897    56.11634609
 Q     56  45  44     7.629486971674    81.46799006   144.45585164
 Q    227  56  45     2.822595561782    89.77767243    83.68115388
 Q    228 227  56     1.569496907061    26.11476598   143.37962304
 Q    215 180 179     3.908856369226   122.61038878    29.84953996
 Q    230 215 180     3.000858920468    69.57505005    46.24459629
 Q    230 215 180     1.630867593841    67.88650662    71.85163715
 Q    111 110  33     4.499969254959    98.91351907   139.91922443
 Q    233 111 110     2.817847178066    90.81166328   196.25290732
 Q    234 233 111     1.555785256049    26.58908021   352.00267996
 Q    117 116 104     5.036855774548   142.17503665   300.71824023
 Q    236 117 116     2.950999622261    89.90914772   180.57436585
 Q    236 117 116     1.588494391221    67.43929069   170.41207436
 Q    189 188 182     6.037046535118   118.48452352   117.93416194
 Q    239 189 188     2.793536833699    42.97493234   351.94960890
 Q    239 189 188     1.526589967357    59.68121228    20.23374459
 Q    205 203 148     6.407202777474   115.17749058    43.25203398
 Q    242 205 203     3.022734946027    30.85718797   323.32564916
 Q    242 205 203     1.615246107443    45.80650470   293.39580113
 Q    170 156 155     4.865118190413    46.96074058    11.73712881
 Q    245 170 156     2.907170309263    56.45362565   127.27024127
 Q    246 245 170     1.572679090878    25.68470647   290.70380125
 Q    104  36  35     4.654177181331   138.46165454     4.69405172
 Q    248 104  36     3.002821802004    66.17133412   291.30573815
 Q    248 104  36     1.617345050027    56.83906374   266.84349902
 Q    141 140 121     4.125839548563   129.46522712   336.22264656
 Q    251 141 140     2.722911101170    72.71751811   190.30486573
 Q    252 251 141     1.502540250797    27.14338661   319.25454542
 Q     59  26  27     4.421716874157   132.12123248    90.46846654
 Q    254  59  26     2.805527412204   155.39106797    58.87589678
 Q    254  59  26     1.560483620186   157.39782924   349.99654149
 Q    230 215 180     4.510432286146   127.55555282   236.77042872
 Q    257 230 215     2.945549046754    69.93185822     8.81545538
 Q    258 257 230     1.594216692214    24.26482781    28.33974381
 Q    206 174 173     5.238087690011   120.97101856    28.77644453
 Q    260 206 174     3.160987105590    47.69793341    45.22374666
 Q    260 206 174     1.653807297484    41.12567799    15.24468266
 Q    145 144 143     4.173899846125   131.24655292   118.37280411
 Q    263 145 144     2.843017447519   116.03097824   255.19908111
 Q    263 145 144     1.546114749333   139.68382265   242.50269607
 Q     72  71  66     5.817318639837   115.08809615   294.89523029
 Q    266  72  71     3.081007077906   117.88781899   179.09390543
 Q    267 266  72     1.674728139731    23.28673446    92.74913623
 Q    144 143  48     4.918409344130   119.37344371   201.21040035
 Q    269 144 143     3.030463249012    71.15483694   112.54671228
 Q    269 144 143     1.619441272193    49.28887493   108.06476904
 Q     58  56  45     4.765445705492   158.40694667   306.15828250
 Q    272  58  56     3.053764689462    74.81682301   103.10915511
 Q    272  58  56     1.649483045614    56.11856240   119.01927763
 Q    260 206 174     7.057614816447    83.05752486   124.91750731
 Q    275 260 206     2.926209036321   125.57547592   319.90664880
 Q    275 260 206     1.554177683578   106.20501887   301.54567717
 Q    261 260 206     5.002672961571   157.84322505   124.86128818
 Q    278 261 260     2.956802494799    60.92181424   310.89217168
 Q    278 261 260     1.596119566949    36.89943022   323.03033182
 Q    172 171 170     3.829482335657    88.34535009    98.78847372
 Q    281 172 171     3.053004486450   166.01569879    33.22987594
 Q    282 281 172     1.654886594928    23.12807194   153.64692121
 Q    160 159 158     7.117848586873   106.18809224   108.52421647
 Q    284 160 159     3.056511538249   125.84404163   287.63602043
 Q    285 284 160     1.641453148218    21.58639331   147.62932118
 Q    173  40  38     6.383918907869   140.80706473   337.90198692
 Q    287 173  40     2.801515010133   129.83270596    79.98462123
 Q    288 287 173     1.514848599637    26.48318313   249.03395986
 Q    223 222 221     4.173771508603    79.80781375    77.77556877
 Q    290 223 222     2.797624502385   159.28468677   225.81607934
 Q    290 223 222     1.516262364387   152.96336920   289.77317890
 Q    222 221 127     6.483523409454   162.06273885    78.21513817
 Q    293 222 221     3.008702763106   124.04556497    25.35324833
 Q    293 222 221     1.615135561222   146.67806597    14.24879165
 Q    224 153 152     5.084873451839   126.90647333   212.97115928
 Q    296 224 153     2.776611591292    61.18482482   121.74030108
 Q    297 296 224     1.550036270102    27.97252095   329.19881566
 Q    182 102 101     4.127829802553   132.02520408   307.19606848
 Q    299 182 102     2.833896216591    96.37813987    81.88905976
 Q    299 182 102     1.551187771836   110.21255582    59.45682031
 Q    213 212 170     4.401926287830   107.55140388   278.40813969
 Q    302 213 212     2.857988218499   109.87341199   149.30564820
 Q    302 213 212     1.578911137342   126.31400965   172.00418012
 Q    205 203 148     4.698848776454   123.30548671   128.21749953
 Q    305 205 203     2.984870134909    88.16740223   329.75008034
 Q    305 205 203     1.604598942086   111.05116303   334.06354096
 Q    288 287 173     6.491587479297   147.51423746   272.54255018
 Q    308 288 287     2.970899512101   116.87842232   212.39602439
 Q    309 308 288     1.596007695944    24.99742798   149.21704146
 Q     80  46  44     3.342732707049    90.18130774   122.51292022
 Q    311  80  46     2.814613701406   127.07161797   214.85763336
 Q    312 311  80     1.568131137195    26.79978237   167.58284786
 Q    304 302 213     4.382209305558   115.44310248    76.16434084
 Q    314 304 302     2.768045658266    98.23271393   166.94611399
 Q    315 314 304     1.512725475119    27.42315329   224.45777121
 Q    162 161  69     4.153702296810   128.08598301   176.41519545
 Q    317 162 161     3.014157612575    85.04695217   179.27988822
 Q    317 162 161     1.623405638645    66.14040880   193.95173351
 Q    275 260 206     6.403802030073    75.18657842    68.73553519
 Q    320 275 260     3.008702763106    45.10033897   287.79459623
 Q    321 320 275     1.589618034561    21.15868454    69.53029804
 Q    157 155 129     4.513281630356    90.58577134   213.41277625
 Q    323 157 155     2.862794763253   144.74944120   234.97928124
 Q    324 323 157     1.565053797259    25.88200902    43.74193741
 Q    325 324 323     3.970494041850   111.24713305   136.62448558
 Q    326 325 324     2.925781874789   158.44810747    86.17455666
 Q    327 326 325     1.580493552795    23.96210699   200.00372532
 Q    125  43  41     4.723937374457   130.61685338   196.04894113
 Q    329 125  43     3.002583945313   119.85910308   215.71406041
 Q    330 329 125     1.618889897940    23.65589812   288.49461794
 Q    270 269 144     5.738081136319    88.45252651   150.79875272
 Q    332 270 269     2.920528791338    79.75310654   224.97421873
 Q    333 332 270     1.587707367728    24.50677197   202.83192986
 Q    148 146  86     3.983558826455    98.21884038   289.27396206
 Q    335 148 146     2.816959926610   133.54402880    56.25677162
 Q    335 148 146     1.556703123536   161.80596084    63.93028920
 Q     74  27  26     3.598874149672   122.33403704    19.56693507
 Q    338  74  27     2.832131491438   127.03287804    76.48102552
 Q    339 338  74     1.572679090878    27.66172930   136.37019708
 Q    333 332 270     4.306503018725   139.69465176   355.16087504
 Q    341 333 332     2.860049155368    76.78115213   149.15428438
 Q    341 333 332     1.577213930426    60.59703412   127.67179603
 Q    222 221 127     4.135047238186   141.70641847   287.13581170
 Q    344 222 221     3.189161305305    76.82805877   115.42207564
 Q    345 344 222     1.699283097893    21.76219563   137.41321698
 Q     71  66  65     4.409342981721    76.41940518   207.64121722
 Q    347  71  66     3.066542857855   126.51449211   342.71743946
 Q    348 347  71     1.640691528713    21.38424598   151.32100320
 Q    265 263 145     5.621292069537    96.36233211   204.86851224
 Q    350 265 263     2.909319153011   128.11125670    70.01426804
 Q    351 350 265     1.592423674138    24.34243136   192.44447977
 Q     38   5   4     4.146474271095   122.89112166    42.45154060
 Q    353  38   5     2.779632337872   135.88048571   315.60967077
 Q    353  38   5     1.531028077766   161.41305286   319.24993585
 Q    165 164  49     8.357718415423   179.14809849    24.83422693
 Q    356 165 166     2.859986724556    53.33000268   332.73767948
 Q    357 356 165     1.577213930426    25.66866260    23.79070630
 Q    283 282 281     3.754187220664   112.59724812   167.58075993
 Q    359 283 282     2.646898591038   146.49642414   327.48558537
 Q    359 283 282     1.539634000300   174.52443412    31.47331423
 Q    310 309 308     4.418283157957    95.84809152   268.64860362
 Q    362 310 309     3.130050550194   143.27800577    98.67120140
 Q    362 310 309     1.690856152337   131.30634372   127.01544343
 Q    227  56  45     4.900114887827    56.37396445   276.34508038
 Q    365 227  56     3.007515617083    74.54389473     2.97218197
 Q    365 227  56     1.622195332331    51.86005749     2.10958608
 Q    201 200  91     4.204120410282    90.83861200   258.72596450
 Q    368 201 200     2.915878654555   149.65857377   281.19415789
 Q    369 368 201     1.572224887521    24.76541976   308.83197633
 Q    223 222 221     6.017346180328   140.22665139   158.86148798
 Q    371 223 222     2.954809042766    76.56401540   313.31328640
 Q    372 371 223     1.600141714192    22.91728648   229.85114059
 Q    173  40  38     4.361134193175   108.97247685   258.85889877
 Q    374 173  40     2.960363200003    77.95896072   291.32953008
 Q    374 173  40     1.601034152474    53.65394750   297.10037645
 Q    298 297 296     5.812559217079   132.15315575   241.70551452
 Q    377 298 297     2.860610971366    89.40194884   321.67464417
 Q    378 377 298     1.559338983034    24.60422019   235.43391642
 Q     46  44  12     6.193950364961   175.36297889   126.50681227
 Q    380  46  44     2.912202248973   155.92569130   132.74503361
 Q    380  46  44     1.573360150061   167.58969262   208.48679127
 Q    227  56  45     6.751111080690   133.45931194   248.67931561
 Q    383 227  56     2.955413261131    91.67587213   118.27534060
 Q    384 383 227     1.603931147533    24.71713491   280.68805796
 Q    268 267 266     3.571982312760   112.15777584   114.00528244
 Q    386 268 267     2.852234713406   156.74585646   358.87639720
 Q    386 268 267     1.551072660131   165.82011299   284.84768619
 Q    252 251 141     5.176125117095    78.25926275   197.18162922
 Q    389 252 251     2.888129724034    72.51328110   107.48422823
 Q    389 252 251     1.601034152474    89.49879363    87.29655494
 Q    336 335 148     4.634762826696   147.09768257   321.07222619
 Q    392 336 335     2.932426330844    78.50573910    57.15779098
 Q    392 336 335     1.592984209083    55.72611703    61.66035553
 Q    301 299 182     3.858744879538   103.59531241   268.08220235
 Q    395 301 299     3.053238415229   134.75275036    50.02059525
 Q    395 301 299     1.627908852951   156.43837325    37.46811574
 Q    289 288 287     3.921807791988   124.17081343   181.37403363
 Q    398 289 288     3.027928652513   133.10925285   123.31169308
 Q    399 398 289     1.664032359479    24.80221317   120.61117928
 Q    367 365 227     3.671033175183    86.88906525   275.36560538
 Q    401 367 365     3.044922938138   142.68305125   137.56955153
 Q    402 401 367     1.655318116864    23.17909938   196.37085106
 Q    355 353  38     3.709017816740   123.71305655   229.39728341
 Q    404 355 353     2.970538885806   128.32366864   112.30725726
 Q    405 404 355     1.609043823017    23.79330118   136.39858923
 Q    406 405 404     6.176196291783    95.53877912   120.59573815
 Q    407 406 405     2.960785372386    17.24174518   176.34827415
 Q    407 406 405     1.616130204996    42.21629709   184.11795590
 Q    391 389 252     4.054596674780    94.68262728   157.50765842
 Q    410 391 389     2.910975748645   135.53005201   127.47293538
 Q    410 391 389     1.581171246053   157.44921486   102.67503486
 Q    333 332 270     4.196128263621   111.37208452   204.78329470
 Q    413 333 332     2.985886892120   167.36062906   350.41244538
 Q    413 333 332     1.569610667573   155.49358874    63.84633929
 Q    207 206 174     4.020278542826   120.45470452   271.21352502
 Q    416 207 206     2.976183677427   112.58505818   251.06619664
 Q    416 207 206     1.638949355109    86.74392977   247.88297890
 Q    385 384 383     4.043174942447   115.28351662   163.73678569
 Q    419 385 384     3.033054597102   161.74454873   328.31399441
 Q    420 419 385     1.627470063494    21.91421403   203.64017121
 Q    218 102 101     4.360233377721    82.87820118    28.76555280
 Q    422 218 102     2.855613175941    54.44188783    35.21796086
 Q    422 218 102     1.589618034561    54.72054375    67.45437066
 Q    153 152 128     4.616543317058   144.54775863   143.30800437
 Q    425 153 152     3.035643733113    59.91879481   110.64502815
 Q    425 153 152     1.646774621985    45.30947888    87.70457912
 Q    159 158  68     6.129503756297   108.71430329   122.19207562
 Q    428 159 158     2.912202248973   120.56540016   172.26493120
 Q    429 428 159     1.598578748355    24.50660475    67.67974103
 Q    268 267 266     4.493338014483   120.92348885   194.43667097
 Q    431 268 267     2.858612901731   162.11157100   243.32676351
 Q    432 431 268     1.569610667573    25.55974063   205.93977011
 Q    208 206 174     3.654458696990   122.61920780    44.60588061
 Q    434 208 206     2.874558571744   137.41245149    79.61004599
 Q    435 434 208     1.582187241675    25.76290566   187.00498178
 Q    175 174 173     4.925302093150   125.61111647   225.28776681
 Q    437 175 174     2.894983958990   109.78437713   116.49882530
 Q    437 175 174     1.573927474260   131.96275955   128.87452664
 Q     88  86  25     4.102272925894   102.38823375   150.34895152
 Q    440  88  86     3.095288341363    68.33844469   146.92098961
 Q    441 440  88     1.649266535401    21.32023369   216.44043215
 Q    189 188 182     5.124120558559   120.06835017   281.71799452
 Q    443 189 188     2.669066745448   108.65897820    78.39556945
 Q    444 443 189     1.518733285954    30.05507297   227.61526642
 Q    219 218 102     4.002741511311   130.77966791   150.16038132
 Q    446 219 218     2.645751564485    88.35561712   242.96945303
 Q    446 219 218     1.476165227310    65.93513458   223.41041629
 Q    138 137  41     3.933808901006    91.14350127    78.85776246
 Q    449 138 137     3.033172333049    64.59224542   213.73075192
 Q    449 138 137     1.638840407766    68.40271510   188.49075062
 Q    266  72  71     4.299697987831    83.56920397    14.47123132
 Q    452 266  72     2.960544138396    65.66626302   130.06482472
 Q    452 266  72     1.593096292404    51.95185008   105.77657067
 Q    247 246 245     4.348546856094   125.24347134   190.20713580
 Q    455 247 246     2.844022136108   148.24207381   259.97126002
 Q    455 247 246     1.588381983169   174.65826157   279.63733547
 Q    157 155 129     3.832418644633   113.29930738   339.79099618
 Q    458 157 155     2.948275594090   149.40958952   287.11552737
 Q    459 458 157     1.586694906768    26.87432317   206.67519148
 Q    277 275 260     3.771554409221   101.24901057   286.55743251
 Q    461 277 275     2.900406435931   126.24709282     6.41892288
 Q    462 461 277     1.590067269567    25.70954361   172.76116303
 Q    293 222 221     4.274124402036    43.20626289    96.47122986
 Q    464 293 222     2.811122450447    86.77638082   285.33455727
 Q    465 464 293     1.543340617763    26.17728405   110.63936481
 Q     32  21  20     3.354197347398    99.18367185   358.78789368
 Q    467  32  21     2.939420254359   130.54999253   127.91754558
 Q    467  32  21     1.623185650076   154.94076447   140.31964844
 Q    439 437 175     3.833024269693   103.88471253   230.17290176
 Q    470 439 437     3.011609293142   157.27102034    13.89996303
 Q    470 439 437     1.599695308349   172.13721602   294.14522828
 Q    358 357 356     3.698942809682   111.09908608   210.22142976
 Q    473 358 357     2.904896946033   149.77602573   198.58105405
 Q    474 473 358     1.571656948736    23.98247674   176.63482656
 Q    418 416 207     4.271867934971   139.28715793   300.73418074
 Q    476 418 416     2.883613103272   150.49331060    50.63907571
 Q    476 418 416     1.567903393219   175.19329738    45.17671288
 Q     92  39  38     3.430464566743   100.90525220    42.04428253
 Q    479  92  39     2.853736746097   145.47261653    42.88726364
 Q    479  92  39     1.575174868254   168.73408564    77.04415422
 Q     89  59  26     4.128219087842   139.14616925   243.08736579
 Q    482  89  59     2.823291319850   112.67694085   177.49476541
 Q    483 482  89     1.551533055707    25.36425438   203.04896027
 Q    422 218 102     4.401114962571   109.70504901   280.07980204
 Q    485 422 218     2.837485301480    72.07819130   252.76195867
 Q    486 485 422     1.548538037735    27.74174474   323.20448013
 Q    451 449 138     3.988038562055   114.00654785   203.46251527
 Q    488 451 449     3.139107576695   172.90496123   116.09228038
 Q    489 488 451     1.677497872024    21.22069293   110.09081712
 Q    451 449 138     4.139233623654    79.24442370   289.00855720
 Q    491 451 449     3.025805031923   117.84024845   302.14751050
 Q    492 491 451     1.635350260516    23.01045806   166.42530106
 Q     77  30  29     4.058338113866    96.65677546   270.29499285
 Q    494  77  30     3.037055058779   153.49879646   299.96495429
 Q    495 494  77     1.626592129479    25.22886390   149.26771540
 Q    478 476 477     3.808489746190   102.39056457   153.28831088
 Q    497 478 476     2.994724076185   146.03512872    81.77873401
 Q    498 497 478     1.628895697057    24.14477088   153.87842650
 Q    196 194 177     3.480432317365    88.84309019   317.60396911
 Q    500 196 194     2.765464247970   135.95654855   265.20343274
 Q    500 196 194     1.530211498292   162.10196391   249.24477619
 Q    381 380  46     4.936310472465    76.97741417   261.33944457
 Q    503 381 380     2.951907073042    76.78951328   115.26804624
 Q    504 503 381     1.622305397489    24.80552076   255.71504850
 Q     83  24  23     3.928903787207   125.85131155    28.94017967
 Q    506  83  24     2.901206624477   149.63276958    84.49751167
 Q    507 506  83     1.571429715748    24.36032665   193.26835323
 Q    302 213 212     5.263150209572    92.85992666    12.50465597
 Q    509 302 213     2.868215842785   107.75934570    47.28974619
 Q    509 302 213     1.556588419699   119.60928485    70.21735574
 Q    188 182 102     3.683027270516   152.17172405   217.45320118
 Q    512 188 182     2.956862881457    86.82881858   268.01959769
 Q    513 512 188     1.614361525719    24.32848215    76.72809966
 Q    511 509 302     3.557356117782   103.82766066    65.73007867
 Q    515 511 509     2.780531500370   149.15573230     5.41368792
 Q    515 511 509     1.538938015634   173.98850503   323.22767996
 Q    114 113  37     3.932537792319    90.03422896   171.41136944
 Q    518 114 113     2.808326324702    79.86495579    94.93771497
 Q    519 518 114     1.538589905240    27.49505905    90.78327851
 Q    468 467  32     4.220863120994   155.06759775   351.01394268
 Q    521 468 467     2.942395223207    66.49944850   339.40232761
 Q    521 468 467     1.602037551296    49.72488003   317.33842327
 Q     59  26  27     3.347856653658   121.53521620   164.44564181
 Q    524  59  26     3.081122981492   154.36431220   286.37225459
 Q    524  59  26     1.668211870942   161.55525694   224.73877411
 Q     81  80  46     4.273497725142   115.48310746   300.67762613
 Q    527  81  80     2.644401484505   121.74713088   138.15337758
 Q    527  81  80     1.487371736160    97.84985873   119.22176487
 Q    265 263 145     3.601254816937   104.91453516   290.86370307
 Q    530 265 263     2.865039212648   130.11190343    32.93382256
 Q    531 530 265     1.565852206856    24.08523072   125.97416395
 Q    221 127 126     5.346188532944   131.58489949    59.22112735
 Q    533 221 127     3.020844111565    58.31079712   319.11918182
 Q    533 221 127     1.620543457901    37.24507812   303.00479978
 Q    146  86  25     4.799904380160   108.75771213     6.53620713
 Q    536 146  86     2.919550430676    99.48698249   155.65008810
 Q    537 536 146     1.589281024975    25.63841118    89.32279248
 Q    327 326 325     4.101141108263   151.55039145   325.30663452
 Q    539 327 326     2.839246698991    97.20224264   141.03022701
 Q    539 327 326     1.543687656845    75.03818806   126.59295394
 Q    425 153 152     4.889755379551    78.88604159   301.81300852
 Q    542 425 153     2.921017848786   117.59791665   345.14971109
 Q    543 542 425     1.602037551296    24.51346539   296.22032358
 Q    183 182 102     4.319708927620    98.05115924   183.04926212
 Q    545 183 182     2.961207484581    64.60257914   184.87173439
 Q    546 545 183     1.604042465932    23.83150522   103.52781969
 Q    106 104  36     3.982796770306   108.73508046   240.67162448
 Q    548 106 104     2.965485512906   120.52754005   220.23303588
 Q    548 106 104     1.595783930405   141.01314756   208.51464560
 Q    364 362 310     4.288845764735    94.73414517    71.54876587
 Q    551 364 362     2.881816864630   141.97440581    60.38871984
 Q    552 551 364     1.575741539089    27.13980334   205.96176135
 Q    544 543 542     4.099704120524    87.13899683   220.87149381
 Q    554 544 543     2.902437253005   151.79678151   200.71202556
 Q    555 554 544     1.594776596945    26.71663738   216.14336993
 Q    400 399 398     4.009872397490    90.08892548   245.27762342
 Q    557 400 399     3.133243432929   127.52101948    50.58890327
 Q    558 557 400     1.697180284196    22.65539989   184.08642237
 Q    383 227  56     5.362328912802   103.63341653   320.29574932
 Q    560 383 227     2.924438960920    92.70573397    37.51450039
 Q    561 560 383     1.599695308349    24.26468835   152.96133417
 Q    498 497 478     4.793688066145    90.07553875    76.57178679
 Q    563 498 497     2.940392003715    88.18956018   254.56594613
 Q    564 563 498     1.621754996999    24.99304402   225.70151641
 Q    485 422 218     5.019882388387   131.10518191    77.62506756
 Q    566 485 422     2.862233375904    66.46203100   145.04182525
 Q    566 485 422     1.562313295292    45.71937352   164.87223165
 Q    213 212 170     4.354783570458   120.96152361    75.01573923
 Q    569 213 212     2.998954293249    71.65224963   178.49868565
 Q    570 569 213     1.622745583469    23.28204241   336.55137732
 Q     38   5   4     3.402556726947    78.59297763   325.46578972
 Q    572  38   5     2.642172344343   135.47386359   293.82957218
 Q    572  38   5     1.507286125695   162.89005598   267.61685097
 Q    169 168 167     4.181977170115   103.51390609   105.73682839
 Q    575 169 168     3.088647385228   157.14660251   181.20105074
 Q    576 575 169     1.635786936161    20.32708919   104.45689003
 Q    257 230 215     4.140225650899   167.04959182    37.10365532
 Q    578 257 259     3.095576755406    73.63678109   158.69251986
 Q    579 578 257     1.628457173507    20.14147162    98.94873212
 Q    498 497 478     4.136558278212   169.35028116   229.21283005
 Q    581 498 499     2.916980672689    65.30242312   136.07919304
 Q    581 498 499     1.608044796022    53.67459236   163.83900234
 Q    244 242 205     3.435405690725   104.27305470   294.87786505
 Q    584 244 242     2.976543619821   129.58067997   297.40026528
 Q    584 244 242     1.616351153825   140.82339756   327.69971133
 Q    357 356 165     4.488686339400   121.90981178   206.25979683
 Q    587 357 356     2.915939888711    72.88728461   220.67502795
 Q    587 357 356     1.586582371224    57.12863527   243.51321151
 Q    553 552 551     3.953955596103    95.95806225   249.98276611
 Q    590 553 552     2.840755599026   114.86181287   142.66436564
 Q    591 590 553     1.539286047303    24.39134584   177.71995478
 Q    440  88  86     4.077037602174   104.06880196   265.80827811
 Q    593 440  88     2.882498328293    85.95570870    43.48281804
 Q    593 440  88     1.593096292404    65.30429045    59.70321928
 Q    297 296 224     4.692650793181   132.49762191   139.88855640
 Q    596 297 296     2.837988669464    60.84735265   126.87811825
 Q    597 596 297     1.580493552795    26.42619397    50.80673167
 Q    233 111 110     4.288221239208    71.08255519   279.38853562
 Q    599 233 111     3.028930955795   134.28931168   179.80683615
 Q    600 599 233     1.595112445448    21.65108294   192.87669773
 Q    248 104  36     4.211461485784   129.30936570    19.93496779
 Q    602 248 104     2.915388735006    74.50553200    45.65765905
 Q    602 248 104     1.568927980770    61.93527929    67.28225015
 Q    442 441 440     4.059745762238    97.63775493   112.45235800
 Q    605 442 441     3.014453788976   157.43441439   310.82594043
 Q    606 605 442     1.624175363988    21.99862433   127.84337888
 Q    146  86  25     4.448569448873    57.27256418   331.27115027
 Q    608 146  86     2.850105478720   100.54073223    82.19687000
 Q    608 146  86     1.560826847644    77.44980642    93.77168493
 Q    403 402 401     3.910865735438   101.11258597   216.58079158
 Q    611 403 402     2.826641208308   131.48242125   153.10796223
 Q    611 403 402     1.531611082272   157.66398083   148.04455870
 Q    233 111 110     5.654387748380   125.39607972    98.25008685
 Q    614 233 111     2.721336860664    41.93565996    36.37644298
 Q    614 233 111     1.513787409595    57.87227263     8.84231960

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final061.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2772
Number of shells                            ...   1108
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    246451
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    292353
          la=0 lb=0:  65121 shell pairs
          la=1 lb=0:  70816 shell pairs
          la=1 lb=1:  19338 shell pairs
          la=2 lb=0:  36795 shell pairs
          la=2 lb=1:  20889 shell pairs
          la=2 lb=2:   5507 shell pairs
          la=3 lb=0:  14318 shell pairs
          la=3 lb=1:   8396 shell pairs
          la=3 lb=2:   4365 shell pairs
          la=3 lb=3:    906 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5215.394296536045 Eh

SHARK setup successfully completed in   8.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 345.7 MB


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

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


General Settings:
 Integral files         IntName         .... final061.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5215.3942965360 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                        ... 2.082e-06
Time for diagonalization                   ...    1.064 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.182 sec
Total time needed                          ...    2.317 sec

Time for model grid setup =    1.985 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 (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.966040601
     EX              =   -294.791950155
     EC              =    -11.603723554
     EX+EC           =   -306.395673709
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.3 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   438727
Total number of batches                      ...     7038
Average number of points per batch           ...       62
Average number of grid points per atom       ...      712
Time for grid setup =    6.929 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                  ...    55801
Total number of batches                      ...     1104
Average number of points per batch           ...       50
Average number of grid points per atom       ...       91
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                  ...   121677
Total number of batches                      ...     2084
Average number of points per batch           ...       58
Average number of grid points per atom       ...      198
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                  ...   259930
Total number of batches                      ...     4238
Average number of points per batch           ...       61
Average number of grid points per atom       ...      422
UseSFitting                                  ... on

Time for X-Grid setup             =   12.799 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.197 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2687.8224827062   0.000000000000 1.36688003  0.00140233  0.4109549 0.7000
  1  -2689.3880528708  -1.565570164686 1.02049790  0.00103238  0.1582967 0.7000
                               ***Turning on DIIS***
  2  -2689.8864431490  -0.498390278147 0.40500798  0.00069484  0.0382460 0.0000
  3  -2690.7889641256  -0.902520976603 0.96540967  0.00094458  0.0933447 0.0000
  4  -2690.9576637179  -0.168699592314 0.21023096  0.00021216  0.0179004 0.0000
  5  -2690.9628650275  -0.005201309568 0.05152190  0.00005401  0.0039585 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  -2690.96319520  -0.0003301756  0.000177  0.000177  0.007034  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2690.96331617  -0.0001209706  0.000077  0.000242  0.014794  0.000044
  8  -2690.96331945  -0.0000032755  0.000080  0.000085  0.005989  0.000011
  9  -2690.96332348  -0.0000040275  0.000019  0.000059  0.002636  0.000011
 10  -2690.96332370  -0.0000002278  0.000010  0.000010  0.003232  0.000004
 11  -2690.96332373  -0.0000000281  0.000005  0.000013  0.003316  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.931701193 Eh
New exchange energy                            =    -59.931695718 Eh
Exchange energy change after final integration =      0.000005476 Eh
Total energy after final integration           =  -2690.963318318 Eh
Final COS-X integration done in                =    83.412 sec

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

Total Energy       :        -2690.96331832 Eh          -73224.83457 eV

Components:
Nuclear Repulsion  :         5215.39429654 Eh          141918.09379 eV
Electronic Energy  :        -7906.35761485 Eh         -215142.92836 eV
One Electron Energy:       -14209.83480412 Eh         -386669.26291 eV
Two Electron Energy:         6303.47718927 Eh          171526.33455 eV
Max COSX asymmetry :            0.00002605 Eh               0.00071 eV

Virial components:
Potential Energy   :        -5202.85448190 Eh         -141576.86808 eV
Kinetic Energy     :         2511.89116358 Eh           68352.03351 eV
Virial Ratio       :            2.07128977


DFT components:
N(Alpha)           :      170.000308180943 electrons
N(Beta)            :      170.000308180943 electrons
N(Total)           :      340.000616361886 electrons
E(X)               :     -238.698713107075 Eh       
E(C)               :      -13.776237460740 Eh       
E(XC)              :     -252.474950567815 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -6.0975e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1744e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7185e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.4794e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final061.orca.gbw) ****
             **** DENSITY final061.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final061.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final061.orca.gbw) ****
             **** DENSITY final061.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.177903      -521.8573 
   1   2.0000     -19.173940      -521.7494 
   2   2.0000     -19.173634      -521.7411 
   3   2.0000     -19.166993      -521.5604 
   4   2.0000     -19.161845      -521.4203 
   5   2.0000     -19.157382      -521.2989 
   6   2.0000     -19.156194      -521.2665 
   7   2.0000     -19.153742      -521.1998 
   8   2.0000     -19.149968      -521.0971 
   9   2.0000     -19.146941      -521.0148 
  10   2.0000     -19.144241      -520.9413 
  11   2.0000     -19.142675      -520.8987 
  12   2.0000     -19.141617      -520.8699 
  13   2.0000     -19.138742      -520.7916 
  14   2.0000     -19.137689      -520.7630 
  15   2.0000     -19.137624      -520.7612 
  16   2.0000     -19.137144      -520.7482 
  17   2.0000     -19.135704      -520.7090 
  18   2.0000     -19.135064      -520.6916 
  19   2.0000     -19.131281      -520.5886 
  20   2.0000     -19.130064      -520.5555 
  21   2.0000     -19.129485      -520.5397 
  22   2.0000     -19.127082      -520.4744 
  23   2.0000     -19.126299      -520.4531 
  24   2.0000     -19.124382      -520.4009 
  25   2.0000     -19.123832      -520.3859 
  26   2.0000     -19.117864      -520.2235 
  27   2.0000     -19.115355      -520.1553 
  28   2.0000     -19.114655      -520.1362 
  29   2.0000     -19.112503      -520.0776 
  30   2.0000     -19.107024      -519.9285 
  31   2.0000     -10.213199      -277.9153 
  32   2.0000     -10.203063      -277.6395 
  33   2.0000     -10.165178      -276.6086 
  34   2.0000     -10.163731      -276.5692 
  35   2.0000      -1.067463       -29.0472 
  36   2.0000      -1.055626       -28.7250 
  37   2.0000      -1.054422       -28.6923 
  38   2.0000      -1.051283       -28.6069 
  39   2.0000      -1.049835       -28.5675 
  40   2.0000      -1.047137       -28.4940 
  41   2.0000      -1.043337       -28.3906 
  42   2.0000      -1.040850       -28.3230 
  43   2.0000      -1.035676       -28.1822 
  44   2.0000      -1.030693       -28.0466 
  45   2.0000      -1.028093       -27.9758 
  46   2.0000      -1.026188       -27.9240 
  47   2.0000      -1.024013       -27.8648 
  48   2.0000      -1.021282       -27.7905 
  49   2.0000      -1.020855       -27.7789 
  50   2.0000      -1.020172       -27.7603 
  51   2.0000      -1.018599       -27.7175 
  52   2.0000      -1.015756       -27.6401 
  53   2.0000      -1.014451       -27.6046 
  54   2.0000      -1.012920       -27.5630 
  55   2.0000      -1.012416       -27.5492 
  56   2.0000      -1.011190       -27.5159 
  57   2.0000      -1.010059       -27.4851 
  58   2.0000      -1.009948       -27.4821 
  59   2.0000      -1.007485       -27.4151 
  60   2.0000      -1.006625       -27.3917 
  61   2.0000      -1.005763       -27.3682 
  62   2.0000      -1.003291       -27.3009 
  63   2.0000      -1.002105       -27.2687 
  64   2.0000      -0.991682       -26.9850 
  65   2.0000      -0.991452       -26.9788 
  66   2.0000      -0.784207       -21.3394 
  67   2.0000      -0.708676       -19.2840 
  68   2.0000      -0.633815       -17.2470 
  69   2.0000      -0.582521       -15.8512 
  70   2.0000      -0.578500       -15.7418 
  71   2.0000      -0.575193       -15.6518 
  72   2.0000      -0.568967       -15.4824 
  73   2.0000      -0.563959       -15.3461 
  74   2.0000      -0.557684       -15.1754 
  75   2.0000      -0.556693       -15.1484 
  76   2.0000      -0.554125       -15.0785 
  77   2.0000      -0.552403       -15.0317 
  78   2.0000      -0.550632       -14.9835 
  79   2.0000      -0.549466       -14.9517 
  80   2.0000      -0.547035       -14.8856 
  81   2.0000      -0.545624       -14.8472 
  82   2.0000      -0.545294       -14.8382 
  83   2.0000      -0.542530       -14.7630 
  84   2.0000      -0.540421       -14.7056 
  85   2.0000      -0.539346       -14.6764 
  86   2.0000      -0.538103       -14.6425 
  87   2.0000      -0.533043       -14.5048 
  88   2.0000      -0.532040       -14.4775 
  89   2.0000      -0.528767       -14.3885 
  90   2.0000      -0.527993       -14.3674 
  91   2.0000      -0.526976       -14.3397 
  92   2.0000      -0.524391       -14.2694 
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 1426   0.0000       3.327557        90.5474 
 1427   0.0000       3.332364        90.6782 
 1428   0.0000       3.334396        90.7335 
 1429   0.0000       3.339071        90.8607 
 1430   0.0000       3.344298        91.0030 
 1431   0.0000       3.347225        91.0826 
 1432   0.0000       3.350537        91.1728 
 1433   0.0000       3.353619        91.2566 
 1434   0.0000       3.354779        91.2882 
 1435   0.0000       3.355729        91.3140 
 1436   0.0000       3.362811        91.5067 
 1437   0.0000       3.367308        91.6291 
 1438   0.0000       3.368709        91.6672 
 1439   0.0000       3.370728        91.7222 
 1440   0.0000       3.373483        91.7971 
 1441   0.0000       3.377106        91.8957 
 1442   0.0000       3.380733        91.9944 
 1443   0.0000       3.381522        92.0159 
 1444   0.0000       3.389825        92.2418 
 1445   0.0000       3.391282        92.2815 
 1446   0.0000       3.393091        92.3307 
 1447   0.0000       3.396511        92.4238 
 1448   0.0000       3.399905        92.5161 
 1449   0.0000       3.404212        92.6333 
 1450   0.0000       3.406247        92.6887 
 1451   0.0000       3.408258        92.7434 
 1452   0.0000       3.411158        92.8223 
 1453   0.0000       3.413982        92.8992 
 1454   0.0000       3.417380        92.9916 
 1455   0.0000       3.419411        93.0469 
 1456   0.0000       3.421454        93.1025 
 1457   0.0000       3.425773        93.2200 
 1458   0.0000       3.429349        93.3173 
 1459   0.0000       3.430382        93.3454 
 1460   0.0000       3.434860        93.4673 
 1461   0.0000       3.440026        93.6079 
 1462   0.0000       3.443100        93.6915 
 1463   0.0000       3.449361        93.8619 
 1464   0.0000       3.450322        93.8880 
 1465   0.0000       3.457567        94.0852 
 1466   0.0000       3.460631        94.1685 
 1467   0.0000       3.463789        94.2545 
 1468   0.0000       3.469419        94.4077 
 1469   0.0000       3.473246        94.5118 
 1470   0.0000       3.475043        94.5607 
 1471   0.0000       3.481196        94.7282 
 1472   0.0000       3.481372        94.7329 
 1473   0.0000       3.484941        94.8301 
 1474   0.0000       3.487244        94.8927 
 1475   0.0000       3.489668        94.9587 
 1476   0.0000       3.489812        94.9626 
 1477   0.0000       3.491941        95.0206 
 1478   0.0000       3.493978        95.0760 
 1479   0.0000       3.496746        95.1513 
 1480   0.0000       3.499642        95.2301 
 1481   0.0000       3.500677        95.2583 
 1482   0.0000       3.502810        95.3163 
 1483   0.0000       3.504996        95.3758 
 1484   0.0000       3.507175        95.4351 
 1485   0.0000       3.511795        95.5608 
 1486   0.0000       3.514635        95.6381 
 1487   0.0000       3.519850        95.7800 
 1488   0.0000       3.524656        95.9108 
 1489   0.0000       3.527924        95.9997 
 1490   0.0000       3.529341        96.0382 
 1491   0.0000       3.532214        96.1164 
 1492   0.0000       3.533047        96.1391 
 1493   0.0000       3.542039        96.3838 
 1494   0.0000       3.543435        96.4218 
 1495   0.0000       3.551173        96.6323 
 1496   0.0000       3.556546        96.7785 
 1497   0.0000       3.559002        96.8454 
 1498   0.0000       3.565309        97.0170 
 1499   0.0000       3.570363        97.1545 
 1500   0.0000       3.573804        97.2481 
 1501   0.0000       3.574718        97.2730 
 1502   0.0000       3.575386        97.2912 
 1503   0.0000       3.577455        97.3475 
 1504   0.0000       3.579739        97.4096 
 1505   0.0000       3.582556        97.4863 
 1506   0.0000       3.587820        97.6295 
 1507   0.0000       3.588223        97.6405 
 1508   0.0000       3.590150        97.6929 
 1509   0.0000       3.591416        97.7274 
 1510   0.0000       3.598097        97.9092 
 1511   0.0000       3.601313        97.9967 
 1512   0.0000       3.604053        98.0713 
 1513   0.0000       3.605232        98.1033 
 1514   0.0000       3.608643        98.1962 
 1515   0.0000       3.610464        98.2457 
 1516   0.0000       3.612793        98.3091 
 1517   0.0000       3.615313        98.3777 
 1518   0.0000       3.618527        98.4651 
 1519   0.0000       3.622852        98.5828 
 1520   0.0000       3.629840        98.7730 
 1521   0.0000       3.630657        98.7952 
 1522   0.0000       3.632516        98.8458 
 1523   0.0000       3.634220        98.8921 
 1524   0.0000       3.636805        98.9625 
 1525   0.0000       3.641660        99.0946 
 1526   0.0000       3.643930        99.1564 
 1527   0.0000       3.645429        99.1972 
 1528   0.0000       3.646920        99.2377 
 1529   0.0000       3.649164        99.2988 
 1530   0.0000       3.652070        99.3779 
 1531   0.0000       3.653297        99.4113 
 1532   0.0000       3.655133        99.4612 
 1533   0.0000       3.658180        99.5441 
 1534   0.0000       3.659857        99.5898 
 1535   0.0000       3.662591        99.6642 
 1536   0.0000       3.666195        99.7622 
 1537   0.0000       3.668937        99.8369 
 1538   0.0000       3.672536        99.9348 
 1539   0.0000       3.674118        99.9778 
 1540   0.0000       3.676419       100.0404 
 1541   0.0000       3.677503       100.0700 
 1542   0.0000       3.678764       100.1043 
 1543   0.0000       3.687283       100.3361 
 1544   0.0000       3.689179       100.3877 
 1545   0.0000       3.691094       100.4398 
 1546   0.0000       3.694406       100.5299 
 1547   0.0000       3.697393       100.6112 
 1548   0.0000       3.699909       100.6796 
 1549   0.0000       3.703770       100.7847 
 1550   0.0000       3.704631       100.8081 
 1551   0.0000       3.705446       100.8303 
 1552   0.0000       3.708249       100.9066 
 1553   0.0000       3.710621       100.9711 
 1554   0.0000       3.714458       101.0755 
 1555   0.0000       3.715891       101.1145 
 1556   0.0000       3.719090       101.2016 
 1557   0.0000       3.721811       101.2756 
 1558   0.0000       3.728253       101.4509 
 1559   0.0000       3.728472       101.4569 
 1560   0.0000       3.729086       101.4736 
 1561   0.0000       3.731560       101.5409 
 1562   0.0000       3.736633       101.6790 
 1563   0.0000       3.737494       101.7024 
 1564   0.0000       3.742134       101.8286 
 1565   0.0000       3.743468       101.8650 
 1566   0.0000       3.747225       101.9672 
 1567   0.0000       3.747579       101.9768 
 1568   0.0000       3.749242       102.0221 
 1569   0.0000       3.753121       102.1276 
 1570   0.0000       3.754859       102.1749 
 1571   0.0000       3.757427       102.2448 
 1572   0.0000       3.760741       102.3350 
 1573   0.0000       3.764976       102.4502 
 1574   0.0000       3.767082       102.5075 
 1575   0.0000       3.768150       102.5366 
 1576   0.0000       3.770208       102.5926 
 1577   0.0000       3.777840       102.8002 
 1578   0.0000       3.779189       102.8370 
 1579   0.0000       3.781413       102.8975 
 1580   0.0000       3.786615       103.0390 
 1581   0.0000       3.791055       103.1598 
 1582   0.0000       3.796165       103.2989 
 1583   0.0000       3.801907       103.4551 
 1584   0.0000       3.803021       103.4855 
 1585   0.0000       3.808722       103.6406 
 1586   0.0000       3.810152       103.6795 
 1587   0.0000       3.813732       103.7769 
 1588   0.0000       3.816764       103.8594 
 1589   0.0000       3.818279       103.9006 
 1590   0.0000       3.821240       103.9812 
 1591   0.0000       3.821922       103.9998 
 1592   0.0000       3.826896       104.1351 
 1593   0.0000       3.828235       104.1716 
 1594   0.0000       3.831993       104.2738 
 1595   0.0000       3.833433       104.3130 
 1596   0.0000       3.835105       104.3585 
 1597   0.0000       3.837594       104.4262 
 1598   0.0000       3.839790       104.4860 
 1599   0.0000       3.843058       104.5749 
 1600   0.0000       3.844372       104.6107 
 1601   0.0000       3.849117       104.7398 
 1602   0.0000       3.855206       104.9055 
 1603   0.0000       3.857168       104.9589 
 1604   0.0000       3.860208       105.0416 
 1605   0.0000       3.862898       105.1148 
 1606   0.0000       3.868717       105.2731 
 1607   0.0000       3.874719       105.4365 
 1608   0.0000       3.876531       105.4858 
 1609   0.0000       3.877930       105.5238 
 1610   0.0000       3.880126       105.5836 
 1611   0.0000       3.882636       105.6519 
 1612   0.0000       3.884564       105.7044 
 1613   0.0000       3.886797       105.7651 
 1614   0.0000       3.889066       105.8269 
 1615   0.0000       3.890058       105.8539 
 1616   0.0000       3.893546       105.9488 
 1617   0.0000       3.895907       106.0130 
 1618   0.0000       3.898230       106.0762 
 1619   0.0000       3.903521       106.2202 
 1620   0.0000       3.908200       106.3475 
 1621   0.0000       3.909647       106.3869 
 1622   0.0000       3.911028       106.4245 
 1623   0.0000       3.913188       106.4833 
 1624   0.0000       3.915208       106.5382 
 1625   0.0000       3.916745       106.5801 
 1626   0.0000       3.919098       106.6441 
 1627   0.0000       3.920176       106.6734 
 1628   0.0000       3.922604       106.7395 
 1629   0.0000       3.926422       106.8434 
 1630   0.0000       3.927694       106.8780 
 1631   0.0000       3.928756       106.9069 
 1632   0.0000       3.932449       107.0074 
 1633   0.0000       3.932821       107.0175 
 1634   0.0000       3.933842       107.0453 
 1635   0.0000       3.938337       107.1676 
 1636   0.0000       3.939665       107.2037 
 1637   0.0000       3.942454       107.2796 
 1638   0.0000       3.944224       107.3278 
 1639   0.0000       3.945791       107.3704 
 1640   0.0000       3.949119       107.4610 
 1641   0.0000       3.949674       107.4761 
 1642   0.0000       3.950589       107.5010 
 1643   0.0000       3.953560       107.5818 
 1644   0.0000       3.955780       107.6423 
 1645   0.0000       3.958010       107.7029 
 1646   0.0000       3.959696       107.7488 
 1647   0.0000       3.961292       107.7922 
 1648   0.0000       3.963076       107.8408 
 1649   0.0000       3.964809       107.8879 
 1650   0.0000       3.965103       107.8959 
 1651   0.0000       3.968416       107.9861 
 1652   0.0000       3.973748       108.1312 
 1653   0.0000       3.974177       108.1429 
 1654   0.0000       3.976700       108.2115 
 1655   0.0000       3.977410       108.2308 
 1656   0.0000       3.979239       108.2806 
 1657   0.0000       3.980788       108.3227 
 1658   0.0000       3.986850       108.4877 
 1659   0.0000       3.988077       108.5211 
 1660   0.0000       3.989507       108.5600 
 1661   0.0000       3.991614       108.6173 
 1662   0.0000       3.992040       108.6289 
 1663   0.0000       3.997377       108.7742 
 1664   0.0000       3.997817       108.7861 
 1665   0.0000       4.000274       108.8530 
 1666   0.0000       4.000600       108.8619 
 1667   0.0000       4.004490       108.9677 
 1668   0.0000       4.005450       108.9938 
 1669   0.0000       4.006839       109.0316 
 1670   0.0000       4.010489       109.1310 
 1671   0.0000       4.011630       109.1620 
 1672   0.0000       4.013153       109.2034 
 1673   0.0000       4.015351       109.2632 
 1674   0.0000       4.017078       109.3102 
 1675   0.0000       4.017877       109.3320 
 1676   0.0000       4.021725       109.4367 
 1677   0.0000       4.024133       109.5022 
 1678   0.0000       4.024402       109.5095 
 1679   0.0000       4.029394       109.6454 
 1680   0.0000       4.030629       109.6790 
 1681   0.0000       4.031623       109.7060 
 1682   0.0000       4.034487       109.7840 
 1683   0.0000       4.038359       109.8893 
 1684   0.0000       4.040228       109.9402 
 1685   0.0000       4.041070       109.9631 
 1686   0.0000       4.043103       110.0184 
 1687   0.0000       4.045077       110.0721 
 1688   0.0000       4.046786       110.1187 
 1689   0.0000       4.048229       110.1579 
 1690   0.0000       4.050659       110.2240 
 1691   0.0000       4.052587       110.2765 
 1692   0.0000       4.054988       110.3418 
 1693   0.0000       4.056152       110.3735 
 1694   0.0000       4.058808       110.4458 
 1695   0.0000       4.059346       110.4604 
 1696   0.0000       4.060887       110.5023 
 1697   0.0000       4.063335       110.5690 
 1698   0.0000       4.065961       110.6404 
 1699   0.0000       4.067774       110.6898 
 1700   0.0000       4.069990       110.7501 
 1701   0.0000       4.070267       110.7576 
 1702   0.0000       4.073749       110.8524 
 1703   0.0000       4.076179       110.9185 
 1704   0.0000       4.079106       110.9981 
 1705   0.0000       4.080831       111.0450 
 1706   0.0000       4.083957       111.1301 
 1707   0.0000       4.086148       111.1897 
 1708   0.0000       4.088366       111.2501 
 1709   0.0000       4.088829       111.2627 
 1710   0.0000       4.090963       111.3208 
 1711   0.0000       4.094121       111.4067 
 1712   0.0000       4.094430       111.4151 
 1713   0.0000       4.097217       111.4910 
 1714   0.0000       4.100750       111.5871 
 1715   0.0000       4.103276       111.6558 
 1716   0.0000       4.105104       111.7056 
 1717   0.0000       4.106531       111.7444 
 1718   0.0000       4.109819       111.8339 
 1719   0.0000       4.111685       111.8846 
 1720   0.0000       4.113461       111.9330 
 1721   0.0000       4.117742       112.0495 
 1722   0.0000       4.118774       112.0775 
 1723   0.0000       4.121909       112.1629 
 1724   0.0000       4.122386       112.1758 
 1725   0.0000       4.125327       112.2558 
 1726   0.0000       4.128695       112.3475 
 1727   0.0000       4.130645       112.4006 
 1728   0.0000       4.133027       112.4654 
 1729   0.0000       4.136258       112.5533 
 1730   0.0000       4.138518       112.6148 
 1731   0.0000       4.140710       112.6744 
 1732   0.0000       4.142569       112.7250 
 1733   0.0000       4.149458       112.9125 
 1734   0.0000       4.153390       113.0195 
 1735   0.0000       4.153899       113.0333 
 1736   0.0000       4.157080       113.1199 
 1737   0.0000       4.159290       113.1800 
 1738   0.0000       4.163249       113.2878 
 1739   0.0000       4.163571       113.2965 
 1740   0.0000       4.168647       113.4347 
 1741   0.0000       4.173720       113.5727 
 1742   0.0000       4.177139       113.6657 
 1743   0.0000       4.177438       113.6739 
 1744   0.0000       4.179366       113.7263 
 1745   0.0000       4.186101       113.9096 
 1746   0.0000       4.188701       113.9804 
 1747   0.0000       4.190775       114.0368 
 1748   0.0000       4.194912       114.1494 
 1749   0.0000       4.197101       114.2089 
 1750   0.0000       4.200777       114.3090 
 1751   0.0000       4.204606       114.4132 
 1752   0.0000       4.205306       114.4322 
 1753   0.0000       4.208220       114.5115 
 1754   0.0000       4.211606       114.6036 
 1755   0.0000       4.213536       114.6562 
 1756   0.0000       4.216524       114.7374 
 1757   0.0000       4.222475       114.8994 
 1758   0.0000       4.225118       114.9713 
 1759   0.0000       4.228961       115.0759 
 1760   0.0000       4.232089       115.1610 
 1761   0.0000       4.233999       115.2130 
 1762   0.0000       4.236143       115.2713 
 1763   0.0000       4.239398       115.3599 
 1764   0.0000       4.240448       115.3885 
 1765   0.0000       4.244027       115.4859 
 1766   0.0000       4.248326       115.6028 
 1767   0.0000       4.248515       115.6080 
 1768   0.0000       4.252269       115.7101 
 1769   0.0000       4.252585       115.7187 
 1770   0.0000       4.258985       115.8929 
 1771   0.0000       4.261612       115.9644 
 1772   0.0000       4.262026       115.9756 
 1773   0.0000       4.265729       116.0764 
 1774   0.0000       4.268921       116.1632 
 1775   0.0000       4.269657       116.1833 
 1776   0.0000       4.273875       116.2981 
 1777   0.0000       4.276320       116.3646 
 1778   0.0000       4.277852       116.4063 
 1779   0.0000       4.279581       116.4533 
 1780   0.0000       4.285671       116.6190 
 1781   0.0000       4.287692       116.6740 
 1782   0.0000       4.290165       116.7413 
 1783   0.0000       4.294405       116.8567 
 1784   0.0000       4.299360       116.9915 
 1785   0.0000       4.300412       117.0202 
 1786   0.0000       4.305675       117.1634 
 1787   0.0000       4.311508       117.3221 
 1788   0.0000       4.312473       117.3483 
 1789   0.0000       4.313966       117.3890 
 1790   0.0000       4.319895       117.5503 
 1791   0.0000       4.323232       117.6411 
 1792   0.0000       4.328205       117.7765 
 1793   0.0000       4.333161       117.9113 
 1794   0.0000       4.335693       117.9802 
 1795   0.0000       4.338662       118.0610 
 1796   0.0000       4.341931       118.1500 
 1797   0.0000       4.348526       118.3294 
 1798   0.0000       4.351359       118.4065 
 1799   0.0000       4.352575       118.4396 
 1800   0.0000       4.356071       118.5347 
 1801   0.0000       4.357192       118.5652 
 1802   0.0000       4.359690       118.6332 
 1803   0.0000       4.364088       118.7529 
 1804   0.0000       4.368522       118.8735 
 1805   0.0000       4.373356       119.0051 
 1806   0.0000       4.379758       119.1793 
 1807   0.0000       4.384472       119.3075 
 1808   0.0000       4.387863       119.3998 
 1809   0.0000       4.393463       119.5522 
 1810   0.0000       4.394959       119.5929 
 1811   0.0000       4.399526       119.7172 
 1812   0.0000       4.403785       119.8331 
 1813   0.0000       4.408738       119.9679 
 1814   0.0000       4.414220       120.1170 
 1815   0.0000       4.415755       120.1588 
 1816   0.0000       4.420784       120.2957 
 1817   0.0000       4.429055       120.5207 
 1818   0.0000       4.434391       120.6659 
 1819   0.0000       4.441964       120.8720 
 1820   0.0000       4.444923       120.9525 
 1821   0.0000       4.451010       121.1181 
 1822   0.0000       4.457687       121.2998 
 1823   0.0000       4.466302       121.5343 
 1824   0.0000       4.468290       121.5884 
 1825   0.0000       4.473772       121.7375 
 1826   0.0000       4.478486       121.8658 
 1827   0.0000       4.480591       121.9231 
 1828   0.0000       4.483404       121.9996 
 1829   0.0000       4.488246       122.1314 
 1830   0.0000       4.494607       122.3045 
 1831   0.0000       4.497070       122.3715 
 1832   0.0000       4.498818       122.4191 
 1833   0.0000       4.507032       122.6426 
 1834   0.0000       4.512293       122.7857 
 1835   0.0000       4.517948       122.9396 
 1836   0.0000       4.526241       123.1653 
 1837   0.0000       4.531535       123.3093 
 1838   0.0000       4.533770       123.3702 
 1839   0.0000       4.536466       123.4435 
 1840   0.0000       4.542268       123.6014 
 1841   0.0000       4.549417       123.7959 
 1842   0.0000       4.557412       124.0135 
 1843   0.0000       4.560613       124.1006 
 1844   0.0000       4.566318       124.2558 
 1845   0.0000       4.575947       124.5178 
 1846   0.0000       4.583766       124.7306 
 1847   0.0000       4.586549       124.8063 
 1848   0.0000       4.595400       125.0472 
 1849   0.0000       4.602261       125.2339 
 1850   0.0000       4.603509       125.2679 
 1851   0.0000       4.610469       125.4572 
 1852   0.0000       4.613894       125.5504 
 1853   0.0000       4.617181       125.6399 
 1854   0.0000       4.629397       125.9723 
 1855   0.0000       4.638617       126.2232 
 1856   0.0000       4.640671       126.2791 
 1857   0.0000       4.647741       126.4714 
 1858   0.0000       4.652746       126.6076 
 1859   0.0000       4.654351       126.6513 
 1860   0.0000       4.656888       126.7204 
 1861   0.0000       4.658734       126.7706 
 1862   0.0000       4.660765       126.8259 
 1863   0.0000       4.666478       126.9813 
 1864   0.0000       4.667551       127.0105 
 1865   0.0000       4.669286       127.0577 
 1866   0.0000       4.676045       127.2416 
 1867   0.0000       4.685500       127.4989 
 1868   0.0000       4.689084       127.5965 
 1869   0.0000       4.690264       127.6286 
 1870   0.0000       4.694025       127.7309 
 1871   0.0000       4.694824       127.7527 
 1872   0.0000       4.696783       127.8060 
 1873   0.0000       4.698999       127.8663 
 1874   0.0000       4.704918       128.0273 
 1875   0.0000       4.709619       128.1552 
 1876   0.0000       4.713359       128.2570 
 1877   0.0000       4.715374       128.3118 
 1878   0.0000       4.719064       128.4123 
 1879   0.0000       4.721890       128.4892 
 1880   0.0000       4.722685       128.5108 
 1881   0.0000       4.725195       128.5791 
 1882   0.0000       4.730728       128.7297 
 1883   0.0000       4.731671       128.7553 
 1884   0.0000       4.734456       128.8311 
 1885   0.0000       4.739718       128.9743 
 1886   0.0000       4.740780       129.0032 
 1887   0.0000       4.743347       129.0730 
 1888   0.0000       4.744972       129.1173 
 1889   0.0000       4.749187       129.2319 
 1890   0.0000       4.753638       129.3531 
 1891   0.0000       4.755854       129.4134 
 1892   0.0000       4.757032       129.4454 
 1893   0.0000       4.762386       129.5911 
 1894   0.0000       4.764868       129.6587 
 1895   0.0000       4.765510       129.6761 
 1896   0.0000       4.767970       129.7431 
 1897   0.0000       4.770561       129.8136 
 1898   0.0000       4.774882       129.9311 
 1899   0.0000       4.775401       129.9453 
 1900   0.0000       4.777490       130.0021 
 1901   0.0000       4.781540       130.1123 
 1902   0.0000       4.786239       130.2402 
 1903   0.0000       4.791287       130.3776 
 1904   0.0000       4.792692       130.4158 
 1905   0.0000       4.795549       130.4935 
 1906   0.0000       4.798557       130.5754 
 1907   0.0000       4.799005       130.5876 
 1908   0.0000       4.802162       130.6735 
 1909   0.0000       4.804924       130.7486 
 1910   0.0000       4.807459       130.8176 
 1911   0.0000       4.808642       130.8498 
 1912   0.0000       4.813505       130.9821 
 1913   0.0000       4.814574       131.0112 
 1914   0.0000       4.815847       131.0459 
 1915   0.0000       4.820266       131.1661 
 1916   0.0000       4.821550       131.2011 
 1917   0.0000       4.825899       131.3194 
 1918   0.0000       4.830279       131.4386 
 1919   0.0000       4.830972       131.4574 
 1920   0.0000       4.832421       131.4969 
 1921   0.0000       4.835509       131.5809 
 1922   0.0000       4.836084       131.5965 
 1923   0.0000       4.840096       131.7057 
 1924   0.0000       4.842624       131.7745 
 1925   0.0000       4.846237       131.8728 
 1926   0.0000       4.852895       132.0540 
 1927   0.0000       4.854300       132.0922 
 1928   0.0000       4.855194       132.1166 
 1929   0.0000       4.859111       132.2231 
 1930   0.0000       4.861129       132.2780 
 1931   0.0000       4.865059       132.3850 
 1932   0.0000       4.866345       132.4200 
 1933   0.0000       4.871074       132.5487 
 1934   0.0000       4.873907       132.6257 
 1935   0.0000       4.874496       132.6418 
 1936   0.0000       4.877127       132.7134 
 1937   0.0000       4.878498       132.7507 
 1938   0.0000       4.885545       132.9424 
 1939   0.0000       4.887070       132.9839 
 1940   0.0000       4.889052       133.0379 
 1941   0.0000       4.890430       133.0754 
 1942   0.0000       4.894096       133.1751 
 1943   0.0000       4.897778       133.2753 
 1944   0.0000       4.900540       133.3505 
 1945   0.0000       4.902239       133.3967 
 1946   0.0000       4.905997       133.4990 
 1947   0.0000       4.908019       133.5540 
 1948   0.0000       4.911736       133.6551 
 1949   0.0000       4.914407       133.7278 
 1950   0.0000       4.918966       133.8519 
 1951   0.0000       4.922369       133.9445 
 1952   0.0000       4.924885       134.0129 
 1953   0.0000       4.929487       134.1382 
 1954   0.0000       4.931729       134.1992 
 1955   0.0000       4.938053       134.3712 
 1956   0.0000       4.943234       134.5122 
 1957   0.0000       4.946478       134.6005 
 1958   0.0000       4.948617       134.6587 
 1959   0.0000       4.954772       134.8262 
 1960   0.0000       4.955867       134.8560 
 1961   0.0000       4.961320       135.0044 
 1962   0.0000       4.962040       135.0240 
 1963   0.0000       4.968147       135.1902 
 1964   0.0000       4.970599       135.2569 
 1965   0.0000       4.976074       135.4059 
 1966   0.0000       4.980603       135.5291 
 1967   0.0000       4.982597       135.5834 
 1968   0.0000       4.987845       135.7262 
 1969   0.0000       4.994243       135.9002 
 1970   0.0000       4.994972       135.9201 
 1971   0.0000       4.999891       136.0539 
 1972   0.0000       5.001745       136.1044 
 1973   0.0000       5.010415       136.3403 
 1974   0.0000       5.012905       136.4081 
 1975   0.0000       5.017535       136.5341 
 1976   0.0000       5.019884       136.5980 
 1977   0.0000       5.026651       136.7821 
 1978   0.0000       5.030866       136.8968 
 1979   0.0000       5.036270       137.0439 
 1980   0.0000       5.038417       137.1023 
 1981   0.0000       5.040646       137.1630 
 1982   0.0000       5.047776       137.3570 
 1983   0.0000       5.055432       137.5653 
 1984   0.0000       5.059706       137.6816 
 1985   0.0000       5.063377       137.7815 
 1986   0.0000       5.063967       137.7976 
 1987   0.0000       5.067630       137.8972 
 1988   0.0000       5.069745       137.9548 
 1989   0.0000       5.079704       138.2258 
 1990   0.0000       5.081721       138.2807 
 1991   0.0000       5.088329       138.4605 
 1992   0.0000       5.090349       138.5154 
 1993   0.0000       5.093866       138.6111 
 1994   0.0000       5.096100       138.6719 
 1995   0.0000       5.098783       138.7449 
 1996   0.0000       5.100094       138.7806 
 1997   0.0000       5.101456       138.8177 
 1998   0.0000       5.108520       139.0099 
 1999   0.0000       5.115403       139.1972 
 2000   0.0000       5.117890       139.2649 
 2001   0.0000       5.122574       139.3923 
 2002   0.0000       5.123080       139.4061 
 2003   0.0000       5.126927       139.5108 
 2004   0.0000       5.133246       139.6827 
 2005   0.0000       5.134363       139.7131 
 2006   0.0000       5.140266       139.8738 
 2007   0.0000       5.142541       139.9357 
 2008   0.0000       5.146272       140.0372 
 2009   0.0000       5.152026       140.1938 
 2010   0.0000       5.154528       140.2618 
 2011   0.0000       5.158603       140.3727 
 2012   0.0000       5.163790       140.5139 
 2013   0.0000       5.166808       140.5960 
 2014   0.0000       5.174176       140.7965 
 2015   0.0000       5.176099       140.8488 
 2016   0.0000       5.180740       140.9751 
 2017   0.0000       5.192835       141.3042 
 2018   0.0000       5.194032       141.3368 
 2019   0.0000       5.200096       141.5018 
 2020   0.0000       5.202253       141.5605 
 2021   0.0000       5.214399       141.8910 
 2022   0.0000       5.221343       142.0800 
 2023   0.0000       5.226732       142.2266 
 2024   0.0000       5.229983       142.3151 
 2025   0.0000       5.232006       142.3701 
 2026   0.0000       5.234152       142.4285 
 2027   0.0000       5.238443       142.5453 
 2028   0.0000       5.243886       142.6934 
 2029   0.0000       5.250349       142.8693 
 2030   0.0000       5.251942       142.9126 
 2031   0.0000       5.256987       143.0499 
 2032   0.0000       5.266713       143.3145 
 2033   0.0000       5.267487       143.3356 
 2034   0.0000       5.272891       143.4827 
 2035   0.0000       5.279095       143.6515 
 2036   0.0000       5.284244       143.7916 
 2037   0.0000       5.296113       144.1146 
 2038   0.0000       5.303968       144.3283 
 2039   0.0000       5.307137       144.4146 
 2040   0.0000       5.309993       144.4922 
 2041   0.0000       5.322269       144.8263 
 2042   0.0000       5.329735       145.0295 
 2043   0.0000       5.333002       145.1184 
 2044   0.0000       5.338155       145.2586 
 2045   0.0000       5.348435       145.5383 
 2046   0.0000       5.352969       145.6617 
 2047   0.0000       5.368240       146.0772 
 2048   0.0000       5.373395       146.2175 
 2049   0.0000       5.383840       146.5017 
 2050   0.0000       5.388331       146.6239 
 2051   0.0000       5.394314       146.7867 
 2052   0.0000       5.397816       146.8820 
 2053   0.0000       5.411425       147.2524 
 2054   0.0000       5.425050       147.6231 
 2055   0.0000       5.431108       147.7880 
 2056   0.0000       5.442287       148.0922 
 2057   0.0000       5.453263       148.3908 
 2058   0.0000       5.457687       148.5112 
 2059   0.0000       5.467278       148.7722 
 2060   0.0000       5.474348       148.9646 
 2061   0.0000       5.483872       149.2238 
 2062   0.0000       5.492333       149.4540 
 2063   0.0000       5.507773       149.8741 
 2064   0.0000       5.513084       150.0186 
 2065   0.0000       5.518541       150.1671 
 2066   0.0000       5.525199       150.3483 
 2067   0.0000       5.540260       150.7581 
 2068   0.0000       5.549315       151.0045 
 2069   0.0000       5.554199       151.1374 
 2070   0.0000       5.576202       151.7362 
 2071   0.0000       5.583056       151.9227 
 2072   0.0000       5.604908       152.5173 
 2073   0.0000       5.637636       153.4079 
 2074   0.0000       5.640191       153.4774 
 2075   0.0000       5.658001       153.9620 
 2076   0.0000       5.660691       154.0352 
 2077   0.0000       5.668788       154.2556 
 2078   0.0000       5.672128       154.3464 
 2079   0.0000       5.677661       154.4970 
 2080   0.0000       5.685061       154.6984 
 2081   0.0000       5.698124       155.0538 
 2082   0.0000       5.702310       155.1677 
 2083   0.0000       5.709454       155.3621 
 2084   0.0000       5.715525       155.5273 
 2085   0.0000       5.741523       156.2348 
 2086   0.0000       5.746562       156.3719 
 2087   0.0000       5.753801       156.5689 
 2088   0.0000       5.758000       156.6831 
 2089   0.0000       5.767586       156.9440 
 2090   0.0000       5.770312       157.0182 
 2091   0.0000       5.772762       157.0848 
 2092   0.0000       5.779593       157.2707 
 2093   0.0000       5.787354       157.4819 
 2094   0.0000       5.792089       157.6107 
 2095   0.0000       5.808203       158.0492 
 2096   0.0000       5.811316       158.1340 
 2097   0.0000       5.816779       158.2826 
 2098   0.0000       5.829118       158.6184 
 2099   0.0000       5.832853       158.7200 
 2100   0.0000       5.842404       158.9799 
 2101   0.0000       5.844814       159.0455 
 2102   0.0000       5.850932       159.2120 
 2103   0.0000       5.862283       159.5208 
 2104   0.0000       5.874818       159.8619 
 2105   0.0000       5.885193       160.1443 
 2106   0.0000       5.903720       160.6484 
 2107   0.0000       5.916886       161.0067 
 2108   0.0000       5.927007       161.2821 
 2109   0.0000       5.933102       161.4479 
 2110   0.0000       5.942423       161.7015 
 2111   0.0000       5.953047       161.9906 
 2112   0.0000       5.962193       162.2395 
 2113   0.0000       5.966821       162.3655 
 2114   0.0000       5.976045       162.6164 
 2115   0.0000       5.981170       162.7559 
 2116   0.0000       5.982834       162.8012 
 2117   0.0000       5.988440       162.9537 
 2118   0.0000       5.994922       163.1301 
 2119   0.0000       5.997643       163.2042 
 2120   0.0000       5.998561       163.2291 
 2121   0.0000       6.002723       163.3424 
 2122   0.0000       6.005594       163.4205 
 2123   0.0000       6.006365       163.4415 
 2124   0.0000       6.012057       163.5964 
 2125   0.0000       6.015598       163.6928 
 2126   0.0000       6.016968       163.7300 
 2127   0.0000       6.020803       163.8344 
 2128   0.0000       6.022481       163.8800 
 2129   0.0000       6.026940       164.0014 
 2130   0.0000       6.028061       164.0319 
 2131   0.0000       6.034408       164.2046 
 2132   0.0000       6.035570       164.2362 
 2133   0.0000       6.037331       164.2841 
 2134   0.0000       6.041621       164.4009 
 2135   0.0000       6.042096       164.4138 
 2136   0.0000       6.049305       164.6100 
 2137   0.0000       6.054838       164.7605 
 2138   0.0000       6.059713       164.8932 
 2139   0.0000       6.063187       164.9877 
 2140   0.0000       6.066256       165.0712 
 2141   0.0000       6.067055       165.0930 
 2142   0.0000       6.072649       165.2452 
 2143   0.0000       6.082112       165.5027 
 2144   0.0000       6.086964       165.6347 
 2145   0.0000       6.094133       165.8298 
 2146   0.0000       6.100879       166.0134 
 2147   0.0000       6.107294       166.1879 
 2148   0.0000       6.112380       166.3263 
 2149   0.0000       6.122081       166.5903 
 2150   0.0000       6.130983       166.8325 
 2151   0.0000       6.133578       166.9032 
 2152   0.0000       6.135709       166.9611 
 2153   0.0000       6.141649       167.1228 
 2154   0.0000       6.147631       167.2855 
 2155   0.0000       6.150878       167.3739 
 2156   0.0000       6.155958       167.5121 
 2157   0.0000       6.159528       167.6093 
 2158   0.0000       6.164614       167.7477 
 2159   0.0000       6.168682       167.8584 
 2160   0.0000       6.173146       167.9798 
 2161   0.0000       6.182954       168.2467 
 2162   0.0000       6.190708       168.4577 
 2163   0.0000       6.193464       168.5327 
 2164   0.0000       6.201435       168.7496 
 2165   0.0000       6.205767       168.8675 
 2166   0.0000       6.211839       169.0327 
 2167   0.0000       6.218076       169.2024 
 2168   0.0000       6.229986       169.5265 
 2169   0.0000       6.238109       169.7476 
 2170   0.0000       6.247874       170.0133 
 2171   0.0000       6.255414       170.2185 
 2172   0.0000       6.265840       170.5022 
 2173   0.0000       6.277129       170.8094 
 2174   0.0000       6.285169       171.0281 
 2175   0.0000       6.299397       171.4153 
 2176   0.0000       6.302664       171.5042 
 2177   0.0000       6.307889       171.6464 
 2178   0.0000       6.316435       171.8789 
 2179   0.0000       6.320416       171.9873 
 2180   0.0000       6.328392       172.2043 
 2181   0.0000       6.340984       172.5469 
 2182   0.0000       6.346809       172.7054 
 2183   0.0000       6.350856       172.8156 
 2184   0.0000       6.355955       172.9543 
 2185   0.0000       6.360578       173.0801 
 2186   0.0000       6.363663       173.1641 
 2187   0.0000       6.365396       173.2112 
 2188   0.0000       6.373457       173.4306 
 2189   0.0000       6.378946       173.5799 
 2190   0.0000       6.380292       173.6166 
 2191   0.0000       6.393249       173.9692 
 2192   0.0000       6.405134       174.2925 
 2193   0.0000       6.411024       174.4528 
 2194   0.0000       6.417361       174.6253 
 2195   0.0000       6.422184       174.7565 
 2196   0.0000       6.424422       174.8174 
 2197   0.0000       6.430759       174.9899 
 2198   0.0000       6.431957       175.0224 
 2199   0.0000       6.434806       175.1000 
 2200   0.0000       6.448668       175.4772 
 2201   0.0000       6.450307       175.5218 
 2202   0.0000       6.460778       175.8067 
 2203   0.0000       6.464384       175.9048 
 2204   0.0000       6.477361       176.2579 
 2205   0.0000       6.481972       176.3834 
 2206   0.0000       6.485086       176.4682 
 2207   0.0000       6.492029       176.6571 
 2208   0.0000       6.501907       176.9259 
 2209   0.0000       6.504772       177.0038 
 2210   0.0000       6.510633       177.1633 
 2211   0.0000       6.513665       177.2458 
 2212   0.0000       6.521759       177.4661 
 2213   0.0000       6.527282       177.6164 
 2214   0.0000       6.533524       177.7862 
 2215   0.0000       6.537819       177.9031 
 2216   0.0000       6.543754       178.0646 
 2217   0.0000       6.550699       178.2536 
 2218   0.0000       6.552999       178.3162 
 2219   0.0000       6.555198       178.3760 
 2220   0.0000       6.559559       178.4947 
 2221   0.0000       6.561765       178.5547 
 2222   0.0000       6.568141       178.7282 
 2223   0.0000       6.568761       178.7451 
 2224   0.0000       6.569940       178.7771 
 2225   0.0000       6.574703       178.9068 
 2226   0.0000       6.581553       179.0932 
 2227   0.0000       6.583861       179.1560 
 2228   0.0000       6.584165       179.1642 
 2229   0.0000       6.586660       179.2321 
 2230   0.0000       6.590723       179.3427 
 2231   0.0000       6.591720       179.3698 
 2232   0.0000       6.594135       179.4355 
 2233   0.0000       6.596383       179.4967 
 2234   0.0000       6.599257       179.5749 
 2235   0.0000       6.603879       179.7007 
 2236   0.0000       6.606808       179.7804 
 2237   0.0000       6.608005       179.8130 
 2238   0.0000       6.612432       179.9334 
 2239   0.0000       6.613337       179.9581 
 2240   0.0000       6.613928       179.9741 
 2241   0.0000       6.617247       180.0645 
 2242   0.0000       6.619013       180.1125 
 2243   0.0000       6.620172       180.1440 
 2244   0.0000       6.620993       180.1664 
 2245   0.0000       6.625021       180.2760 
 2246   0.0000       6.626829       180.3252 
 2247   0.0000       6.628902       180.3816 
 2248   0.0000       6.630982       180.4382 
 2249   0.0000       6.633122       180.4964 
 2250   0.0000       6.633981       180.5198 
 2251   0.0000       6.635664       180.5656 
 2252   0.0000       6.641167       180.7153 
 2253   0.0000       6.645441       180.8316 
 2254   0.0000       6.646798       180.8686 
 2255   0.0000       6.648705       180.9204 
 2256   0.0000       6.651354       180.9925 
 2257   0.0000       6.654212       181.0703 
 2258   0.0000       6.656104       181.1218 
 2259   0.0000       6.657161       181.1506 
 2260   0.0000       6.660609       181.2444 
 2261   0.0000       6.662598       181.2985 
 2262   0.0000       6.664013       181.3370 
 2263   0.0000       6.668411       181.4567 
 2264   0.0000       6.669319       181.4814 
 2265   0.0000       6.671634       181.5444 
 2266   0.0000       6.673009       181.5818 
 2267   0.0000       6.673307       181.5899 
 2268   0.0000       6.675717       181.6555 
 2269   0.0000       6.676253       181.6701 
 2270   0.0000       6.676998       181.6904 
 2271   0.0000       6.678207       181.7233 
 2272   0.0000       6.680579       181.7878 
 2273   0.0000       6.682865       181.8500 
 2274   0.0000       6.683895       181.8780 
 2275   0.0000       6.686502       181.9490 
 2276   0.0000       6.688572       182.0053 
 2277   0.0000       6.689382       182.0273 
 2278   0.0000       6.692029       182.0994 
 2279   0.0000       6.693587       182.1418 
 2280   0.0000       6.696016       182.2079 
 2281   0.0000       6.698860       182.2852 
 2282   0.0000       6.701536       182.3581 
 2283   0.0000       6.703735       182.4179 
 2284   0.0000       6.704710       182.4444 
 2285   0.0000       6.705838       182.4751 
 2286   0.0000       6.707020       182.5073 
 2287   0.0000       6.709816       182.5834 
 2288   0.0000       6.711599       182.6319 
 2289   0.0000       6.713285       182.6778 
 2290   0.0000       6.715033       182.7253 
 2291   0.0000       6.716390       182.7623 
 2292   0.0000       6.717711       182.7982 
 2293   0.0000       6.719379       182.8436 
 2294   0.0000       6.720148       182.8645 
 2295   0.0000       6.722433       182.9267 
 2296   0.0000       6.724287       182.9772 
 2297   0.0000       6.725665       183.0146 
 2298   0.0000       6.727796       183.0726 
 2299   0.0000       6.729078       183.1075 
 2300   0.0000       6.729677       183.1238 
 2301   0.0000       6.733540       183.2289 
 2302   0.0000       6.735891       183.2929 
 2303   0.0000       6.737430       183.3348 
 2304   0.0000       6.739919       183.4025 
 2305   0.0000       6.745950       183.5666 
 2306   0.0000       6.749898       183.6741 
 2307   0.0000       6.751429       183.7157 
 2308   0.0000       6.754170       183.7903 
 2309   0.0000       6.756571       183.8557 
 2310   0.0000       6.758317       183.9031 
 2311   0.0000       6.762620       184.0203 
 2312   0.0000       6.763623       184.0475 
 2313   0.0000       6.766176       184.1170 
 2314   0.0000       6.771143       184.2522 
 2315   0.0000       6.775775       184.3782 
 2316   0.0000       6.777418       184.4229 
 2317   0.0000       6.778192       184.4440 
 2318   0.0000       6.782507       184.5614 
 2319   0.0000       6.784809       184.6240 
 2320   0.0000       6.788014       184.7113 
 2321   0.0000       6.789541       184.7528 
 2322   0.0000       6.791122       184.7958 
 2323   0.0000       6.795466       184.9140 
 2324   0.0000       6.796744       184.9488 
 2325   0.0000       6.801306       185.0729 
 2326   0.0000       6.801858       185.0880 
 2327   0.0000       6.803080       185.1212 
 2328   0.0000       6.803972       185.1455 
 2329   0.0000       6.807329       185.2368 
 2330   0.0000       6.810749       185.3299 
 2331   0.0000       6.812466       185.3766 
 2332   0.0000       6.814895       185.4427 
 2333   0.0000       6.817674       185.5183 
 2334   0.0000       6.820485       185.5948 
 2335   0.0000       6.821789       185.6303 
 2336   0.0000       6.823794       185.6849 
 2337   0.0000       6.825801       185.7395 
 2338   0.0000       6.826866       185.7685 
 2339   0.0000       6.828655       185.8172 
 2340   0.0000       6.830051       185.8551 
 2341   0.0000       6.834194       185.9679 
 2342   0.0000       6.835747       186.0101 
 2343   0.0000       6.840511       186.1398 
 2344   0.0000       6.842936       186.2058 
 2345   0.0000       6.847986       186.3432 
 2346   0.0000       6.851519       186.4393 
 2347   0.0000       6.852666       186.4705 
 2348   0.0000       6.856638       186.5786 
 2349   0.0000       6.861231       186.7036 
 2350   0.0000       6.862621       186.7414 
 2351   0.0000       6.864488       186.7922 
 2352   0.0000       6.867242       186.8671 
 2353   0.0000       6.869232       186.9213 
 2354   0.0000       6.870681       186.9607 
 2355   0.0000       6.871295       186.9774 
 2356   0.0000       6.874654       187.0688 
 2357   0.0000       6.876109       187.1084 
 2358   0.0000       6.879527       187.2015 
 2359   0.0000       6.881262       187.2487 
 2360   0.0000       6.885915       187.3753 
 2361   0.0000       6.887248       187.4115 
 2362   0.0000       6.888728       187.4518 
 2363   0.0000       6.891148       187.5177 
 2364   0.0000       6.895772       187.6435 
 2365   0.0000       6.897144       187.6808 
 2366   0.0000       6.897662       187.6949 
 2367   0.0000       6.903946       187.8659 
 2368   0.0000       6.908289       187.9841 
 2369   0.0000       6.910114       188.0338 
 2370   0.0000       6.913852       188.1355 
 2371   0.0000       6.920314       188.3113 
 2372   0.0000       6.921711       188.3493 
 2373   0.0000       6.926738       188.4861 
 2374   0.0000       6.930624       188.5919 
 2375   0.0000       6.937086       188.7677 
 2376   0.0000       6.937981       188.7921 
 2377   0.0000       6.940909       188.8717 
 2378   0.0000       6.944569       188.9713 
 2379   0.0000       6.947912       189.0623 
 2380   0.0000       6.956028       189.2831 
 2381   0.0000       6.959961       189.3902 
 2382   0.0000       6.963396       189.4836 
 2383   0.0000       6.968895       189.6333 
 2384   0.0000       6.974505       189.7859 
 2385   0.0000       6.976744       189.8468 
 2386   0.0000       6.978130       189.8846 
 2387   0.0000       6.985718       190.0911 
 2388   0.0000       6.988517       190.1672 
 2389   0.0000       6.992199       190.2674 
 2390   0.0000       6.999164       190.4569 
 2391   0.0000       7.004263       190.5957 
 2392   0.0000       7.011178       190.7839 
 2393   0.0000       7.011728       190.7988 
 2394   0.0000       7.013721       190.8530 
 2395   0.0000       7.020741       191.0441 
 2396   0.0000       7.026215       191.1930 
 2397   0.0000       7.045125       191.7076 
 2398   0.0000       7.054901       191.9736 
 2399   0.0000       7.060154       192.1166 
 2400   0.0000       7.061458       192.1520 
 2401   0.0000       7.071704       192.4309 
 2402   0.0000       7.080630       192.6737 
 2403   0.0000       7.084265       192.7727 
 2404   0.0000       7.087167       192.8516 
 2405   0.0000       7.094066       193.0393 
 2406   0.0000       7.097318       193.1278 
 2407   0.0000       7.100126       193.2043 
 2408   0.0000       7.108100       193.4212 
 2409   0.0000       7.111807       193.5221 
 2410   0.0000       7.116273       193.6436 
 2411   0.0000       7.120609       193.7616 
 2412   0.0000       7.130660       194.0351 
 2413   0.0000       7.152655       194.6336 
 2414   0.0000       7.158982       194.8058 
 2415   0.0000       7.174442       195.2265 
 2416   0.0000       7.186428       195.5526 
 2417   0.0000       7.191626       195.6941 
 2418   0.0000       7.200523       195.9362 
 2419   0.0000       7.208936       196.1651 
 2420   0.0000       7.212367       196.2585 
 2421   0.0000       7.217207       196.3902 
 2422   0.0000       7.219242       196.4456 
 2423   0.0000       7.234084       196.8494 
 2424   0.0000       7.238340       196.9652 
 2425   0.0000       7.243400       197.1029 
 2426   0.0000       7.245649       197.1641 
 2427   0.0000       7.246945       197.1994 
 2428   0.0000       7.252828       197.3595 
 2429   0.0000       7.257512       197.4869 
 2430   0.0000       7.267713       197.7645 
 2431   0.0000       7.268156       197.7766 
 2432   0.0000       7.274485       197.9488 
 2433   0.0000       7.285298       198.2430 
 2434   0.0000       7.288956       198.3426 
 2435   0.0000       7.296553       198.5493 
 2436   0.0000       7.302943       198.7232 
 2437   0.0000       7.309552       198.9030 
 2438   0.0000       7.313705       199.0160 
 2439   0.0000       7.317356       199.1154 
 2440   0.0000       7.322459       199.2542 
 2441   0.0000       7.330060       199.4611 
 2442   0.0000       7.337639       199.6673 
 2443   0.0000       7.343416       199.8245 
 2444   0.0000       7.351905       200.0555 
 2445   0.0000       7.354807       200.1345 
 2446   0.0000       7.359455       200.2609 
 2447   0.0000       7.363524       200.3717 
 2448   0.0000       7.366334       200.4481 
 2449   0.0000       7.368414       200.5047 
 2450   0.0000       7.372455       200.6147 
 2451   0.0000       7.377731       200.7583 
 2452   0.0000       7.395510       201.2421 
 2453   0.0000       7.399185       201.3421 
 2454   0.0000       7.402439       201.4306 
 2455   0.0000       7.406837       201.5503 
 2456   0.0000       7.410023       201.6370 
 2457   0.0000       7.413783       201.7393 
 2458   0.0000       7.418268       201.8613 
 2459   0.0000       7.420064       201.9102 
 2460   0.0000       7.424648       202.0349 
 2461   0.0000       7.426094       202.0743 
 2462   0.0000       7.435886       202.3407 
 2463   0.0000       7.440137       202.4564 
 2464   0.0000       7.445444       202.6008 
 2465   0.0000       7.453193       202.8117 
 2466   0.0000       7.463247       203.0853 
 2467   0.0000       7.470816       203.2912 
 2468   0.0000       7.476371       203.4424 
 2469   0.0000       7.483188       203.6279 
 2470   0.0000       7.486719       203.7240 
 2471   0.0000       7.487751       203.7521 
 2472   0.0000       7.490708       203.8325 
 2473   0.0000       7.500807       204.1073 
 2474   0.0000       7.505125       204.2248 
 2475   0.0000       7.509722       204.3499 
 2476   0.0000       7.516246       204.5275 
 2477   0.0000       7.522611       204.7007 
 2478   0.0000       7.531418       204.9403 
 2479   0.0000       7.537193       205.0975 
 2480   0.0000       7.539826       205.1691 
 2481   0.0000       7.558198       205.6690 
 2482   0.0000       7.565053       205.8556 
 2483   0.0000       7.566854       205.9046 
 2484   0.0000       7.571024       206.0180 
 2485   0.0000       7.582564       206.3321 
 2486   0.0000       7.593976       206.6426 
 2487   0.0000       7.595223       206.6765 
 2488   0.0000       7.607274       207.0044 
 2489   0.0000       7.613619       207.1771 
 2490   0.0000       7.648153       208.1168 
 2491   0.0000       7.700623       209.5446 
 2492   0.0000       7.743643       210.7153 
 2493   0.0000       7.767317       211.3594 
 2494   0.0000       7.803119       212.3337 
 2495   0.0000       7.819738       212.7859 
 2496   0.0000       7.954342       216.4487 
 2497   0.0000       8.096350       220.3129 
 2498   0.0000       8.128523       221.1884 
 2499   0.0000       8.146267       221.6712 
 2500   0.0000       8.150766       221.7936 
 2501   0.0000       8.152713       221.8466 
 2502   0.0000       8.172851       222.3946 
 2503   0.0000       8.176022       222.4809 
 2504   0.0000       8.195305       223.0056 
 2505   0.0000       8.205718       223.2889 
 2506   0.0000       8.219657       223.6682 
 2507   0.0000       8.221468       223.7175 
 2508   0.0000       8.227458       223.8805 
 2509   0.0000       8.231047       223.9782 
 2510   0.0000       8.235234       224.0921 
 2511   0.0000       8.249192       224.4719 
 2512   0.0000       8.254796       224.6244 
 2513   0.0000       8.272512       225.1065 
 2514   0.0000       8.290969       225.6087 
 2515   0.0000       8.293348       225.6735 
 2516   0.0000       8.316116       226.2930 
 2517   0.0000       8.331552       226.7131 
 2518   0.0000       8.334397       226.7905 
 2519   0.0000       8.357018       227.4060 
 2520   0.0000       8.361619       227.5312 
 2521   0.0000       8.376980       227.9492 
 2522   0.0000       8.395910       228.4643 
 2523   0.0000       8.408904       228.8179 
 2524   0.0000       8.410222       228.8538 
 2525   0.0000       8.460477       230.2213 
 2526   0.0000       8.554439       232.7781 
 2527   0.0000      13.033506       354.6597 
 2528   0.0000      13.098887       356.4388 
 2529   0.0000      13.169769       358.3676 
 2530   0.0000      13.183694       358.7466 
 2531   0.0000      13.505598       367.5060 
 2532   0.0000      13.526944       368.0869 
 2533   0.0000      13.536592       368.3494 
 2534   0.0000      13.568364       369.2140 
 2535   0.0000      13.582035       369.5860 
 2536   0.0000      13.604117       370.1868 
 2537   0.0000      13.632159       370.9499 
 2538   0.0000      13.669118       371.9556 
 2539   0.0000      13.715742       373.2243 
 2540   0.0000      13.962453       379.9377 
 2541   0.0000      14.002449       381.0260 
 2542   0.0000      14.025541       381.6544 
 2543   0.0000      14.077977       383.0812 
 2544   0.0000      14.101111       383.7107 
 2545   0.0000      14.221789       386.9946 
 2546   0.0000      14.271451       388.3459 
 2547   0.0000      14.300839       389.1456 
 2548   0.0000      14.360792       390.7770 
 2549   0.0000      14.545840       395.8124 
 2550   0.0000      14.589826       397.0093 
 2551   0.0000      14.725197       400.6930 
 2552   0.0000      14.751716       401.4146 
 2553   0.0000      14.783313       402.2744 
 2554   0.0000      14.883896       405.0114 
 2555   0.0000      15.196898       413.5286 
 2556   0.0000      15.476948       421.1492 
 2557   0.0000      15.516986       422.2387 
 2558   0.0000      15.871234       431.8782 
 2559   0.0000      16.266619       442.6372 
 2560   0.0000      16.567416       450.8223 
 2561   0.0000      17.453479       474.9333 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.153937
   1 H :    0.243866
   2 H :    0.235703
   3 C :   -0.333329
   4 H :    0.182382
   5 H :    0.155827
   6 C :   -0.256853
   7 H :    0.188580
   8 H :    0.145519
   9 C :   -0.088019
  10 H :    0.210085
  11 H :    0.112423
  12 O :   -0.437205
  13 H :    0.216178
  14 O :   -0.773510
  15 H :    0.342283
  16 O :   -0.511678
  17 H :    0.309131
  18 H :    0.199938
  19 O :   -0.552388
  20 H :    0.280104
  21 H :    0.269027
  22 O :   -0.519981
  23 H :    0.243380
  24 H :    0.238181
  25 O :   -0.499229
  26 H :    0.243280
  27 H :    0.250886
  28 O :   -0.598665
  29 H :    0.315009
  30 H :    0.312778
  31 O :   -0.581112
  32 H :    0.317768
  33 H :    0.279701
  34 O :   -0.587760
  35 H :    0.347717
  36 H :    0.262206
  37 O :   -0.597774
  38 H :    0.268147
  39 H :    0.307324
  40 O :   -0.641845
  41 H :    0.265241
  42 H :    0.327280
  43 O :   -0.661523
  44 H :    0.318323
  45 H :    0.340289
  46 O :   -0.538455
  47 H :    0.242867
  48 H :    0.301043
  49 O :   -0.491077
  50 H :    0.332218
  51 H :    0.229960
  52 O :   -0.552469
  53 H :    0.263683
  54 H :    0.294811
  55 O :   -0.621752
  56 H :    0.320109
  57 H :    0.321034
  58 O :   -0.504108
  59 H :    0.286080
  60 H :    0.202805
  61 O :   -0.552201
  62 H :    0.296513
  63 H :    0.276485
  64 O :   -0.607362
  65 H :    0.301318
  66 H :    0.319321
  67 O :   -0.614490
  68 H :    0.267193
  69 H :    0.303706
  70 O :   -0.599175
  71 H :    0.238001
  72 H :    0.301233
  73 O :   -0.550399
  74 H :    0.273300
  75 H :    0.296215
  76 O :   -0.609482
  77 H :    0.283070
  78 H :    0.294127
  79 O :   -0.550035
  80 H :    0.272455
  81 H :    0.267687
  82 O :   -0.550635
  83 H :    0.249541
  84 H :    0.329825
  85 O :   -0.514212
  86 H :    0.249144
  87 H :    0.274062
  88 O :   -0.508919
  89 H :    0.249023
  90 H :    0.262456
  91 O :   -0.651281
  92 H :    0.317453
  93 H :    0.345399
  94 O :   -0.557339
  95 H :    0.284733
  96 H :    0.277099
  97 O :   -0.524525
  98 H :    0.288124
  99 H :    0.241482
 100 O :   -0.531524
 101 H :    0.261663
 102 H :    0.280456
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.685016
   1 H :    0.134833
   2 H :    0.156649
   3 C :   -0.316241
   4 H :    0.177494
   5 H :    0.175528
   6 C :   -0.353563
   7 H :    0.162952
   8 H :    0.145101
   9 C :   -0.682323
  10 H :    0.155460
  11 H :    0.158050
  12 O :    0.336864
  13 H :   -0.040567
  14 O :    0.222096
  15 H :    0.051347
  16 O :    0.341152
  17 H :   -0.155399
  18 H :   -0.169184
  19 O :    0.260392
  20 H :   -0.230245
  21 H :   -0.078731
  22 O :    0.265466
  23 H :   -0.169238
  24 H :   -0.065685
  25 O :    0.273894
  26 H :   -0.125448
  27 H :   -0.079214
  28 O :    0.319483
  29 H :   -0.131909
  30 H :   -0.111315
  31 O :    0.206441
  32 H :   -0.047009
  33 H :   -0.123642
  34 O :    0.276097
  35 H :   -0.064706
  36 H :   -0.071894
  37 O :    0.183104
  38 H :   -0.156406
  39 H :   -0.074741
  40 O :    0.145604
  41 H :   -0.210347
  42 H :   -0.054008
  43 O :    0.194244
  44 H :   -0.166520
  45 H :   -0.052825
  46 O :    0.244307
  47 H :   -0.150562
  48 H :   -0.106090
  49 O :    0.330699
  50 H :   -0.027553
  51 H :   -0.155240
  52 O :    0.272649
  53 H :   -0.152595
  54 H :   -0.057797
  55 O :    0.196246
  56 H :   -0.131739
  57 H :   -0.020262
  58 O :    0.163519
  59 H :   -0.155028
  60 H :   -0.095287
  61 O :    0.252170
  62 H :   -0.185253
  63 H :   -0.116530
  64 O :    0.207817
  65 H :   -0.117289
  66 H :   -0.126193
  67 O :    0.230153
  68 H :   -0.156205
  69 H :   -0.204866
  70 O :    0.256976
  71 H :   -0.108218
  72 H :   -0.159924
  73 O :    0.238422
  74 H :   -0.168296
  75 H :   -0.015506
  76 O :    0.247926
  77 H :   -0.170873
  78 H :   -0.104192
  79 O :    0.212259
  80 H :   -0.130646
  81 H :   -0.117298
  82 O :    0.288395
  83 H :   -0.147232
  84 H :   -0.077506
  85 O :    0.248508
  86 H :   -0.165199
  87 H :   -0.109697
  88 O :    0.197185
  89 H :   -0.076559
  90 H :   -0.131809
  91 O :    0.211287
  92 H :   -0.074480
  93 H :   -0.069277
  94 O :    0.279747
  95 H :   -0.125390
  96 H :   -0.159413
  97 O :    0.260524
  98 H :   -0.119003
  99 H :   -0.141259
 100 O :    0.224352
 101 H :   -0.094284
 102 H :   -0.064663
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.574738  s :     2.574738
      pz      :     0.777003  p :     2.540936
      px      :     0.875934
      py      :     0.887999
      dz2     :     0.251738  d :     1.079719
      dxz     :     0.227444
      dyz     :     0.229065
      dx2y2   :     0.141944
      dxy     :     0.229529
      f0      :     0.113292  f :     0.489623
      f+1     :     0.064691
      f-1     :     0.086960
      f+2     :     0.075606
      f-2     :     0.062196
      f+3     :     0.033142
      f-3     :     0.053735
  1 H s       :     0.679985  s :     0.679985
      pz      :     0.046332  p :     0.155927
      px      :     0.063457
      py      :     0.046139
      dz2     :     0.004961  d :     0.029254
      dxz     :     0.007523
      dyz     :     0.003687
      dx2y2   :     0.005352
      dxy     :     0.007731
  2 H s       :     0.659715  s :     0.659715
      pz      :     0.033266  p :     0.155240
      px      :     0.056433
      py      :     0.065541
      dz2     :     0.002860  d :     0.028396
      dxz     :     0.004235
      dyz     :     0.004664
      dx2y2   :     0.008695
      dxy     :     0.007942
  3 C s       :     2.583633  s :     2.583633
      pz      :     0.865215  p :     2.594702
      px      :     0.865664
      py      :     0.863823
      dz2     :     0.157070  d :     0.801074
      dxz     :     0.184896
      dyz     :     0.154442
      dx2y2   :     0.111287
      dxy     :     0.193379
      f0      :     0.049214  f :     0.336832
      f+1     :     0.052859
      f-1     :     0.052729
      f+2     :     0.050309
      f-2     :     0.048004
      f+3     :     0.029308
      f-3     :     0.054408
  4 H s       :     0.654818  s :     0.654818
      pz      :     0.055058  p :     0.141218
      px      :     0.046905
      py      :     0.039256
      dz2     :     0.006454  d :     0.026469
      dxz     :     0.007149
      dyz     :     0.004708
      dx2y2   :     0.003324
      dxy     :     0.004833
  5 H s       :     0.649795  s :     0.649795
      pz      :     0.033764  p :     0.147486
      px      :     0.056404
      py      :     0.057317
      dz2     :     0.002693  d :     0.027191
      dxz     :     0.005295
      dyz     :     0.003191
      dx2y2   :     0.008440
      dxy     :     0.007574
  6 C s       :     2.563657  s :     2.563657
      pz      :     0.874162  p :     2.605436
      px      :     0.863195
      py      :     0.868079
      dz2     :     0.175311  d :     0.832747
      dxz     :     0.143857
      dyz     :     0.221142
      dx2y2   :     0.183627
      dxy     :     0.108809
      f0      :     0.052923  f :     0.351723
      f+1     :     0.034451
      f-1     :     0.072590
      f+2     :     0.057009
      f-2     :     0.059369
      f+3     :     0.030807
      f-3     :     0.044574
  7 H s       :     0.643366  s :     0.643366
      pz      :     0.054326  p :     0.162841
      px      :     0.047012
      py      :     0.061504
      dz2     :     0.006705  d :     0.030840
      dxz     :     0.003839
      dyz     :     0.008044
      dx2y2   :     0.006433
      dxy     :     0.005819
  8 H s       :     0.664834  s :     0.664834
      pz      :     0.043015  p :     0.159516
      px      :     0.072103
      py      :     0.044398
      dz2     :     0.002909  d :     0.030549
      dxz     :     0.009335
      dyz     :     0.000613
      dx2y2   :     0.008014
      dxy     :     0.009679
  9 C s       :     2.558373  s :     2.558373
      pz      :     0.859599  p :     2.528644
      px      :     0.876703
      py      :     0.792342
      dz2     :     0.208065  d :     1.096162
      dxz     :     0.165230
      dyz     :     0.265443
      dx2y2   :     0.262281
      dxy     :     0.195143
      f0      :     0.033802  f :     0.499144
      f+1     :     0.022795
      f-1     :     0.127683
      f+2     :     0.078570
      f-2     :     0.065409
      f+3     :     0.090695
      f-3     :     0.080189
 10 H s       :     0.664805  s :     0.664805
      pz      :     0.039490  p :     0.150273
      px      :     0.074947
      py      :     0.035837
      dz2     :     0.002798  d :     0.029463
      dxz     :     0.009840
      dyz     :     0.001211
      dx2y2   :     0.008059
      dxy     :     0.007555
 11 H s       :     0.664130  s :     0.664130
      pz      :     0.069276  p :     0.150707
      px      :     0.046931
      py      :     0.034500
      dz2     :     0.008125  d :     0.027113
      dxz     :     0.007715
      dyz     :     0.006032
      dx2y2   :     0.003428
      dxy     :     0.001812
 12 O s       :     3.079207  s :     3.079207
      pz      :     1.453757  p :     4.143618
      px      :     1.442890
      py      :     1.246971
      dz2     :     0.053051  d :     0.355484
      dxz     :     0.051013
      dyz     :     0.099898
      dx2y2   :     0.078062
      dxy     :     0.073460
      f0      :     0.005682  f :     0.084827
      f+1     :     0.001069
      f-1     :     0.022478
      f+2     :     0.015272
      f-2     :     0.015363
      f+3     :     0.013048
      f-3     :     0.011915
 13 H s       :     0.563284  s :     0.563284
      pz      :     0.140408  p :     0.378191
      px      :     0.111480
      py      :     0.126303
      dz2     :     0.021537  d :     0.099092
      dxz     :     0.016000
      dyz     :     0.021976
      dx2y2   :     0.019802
      dxy     :     0.019777
 14 O s       :     3.149441  s :     3.149441
      pz      :     1.399079  p :     4.212800
      px      :     1.271079
      py      :     1.542641
      dz2     :     0.104129  d :     0.339768
      dxz     :     0.074396
      dyz     :     0.081926
      dx2y2   :     0.047185
      dxy     :     0.032131
      f0      :     0.017764  f :     0.075896
      f+1     :     0.016587
      f-1     :     0.013942
      f+2     :     0.009050
      f-2     :     0.010946
      f+3     :     0.006044
      f-3     :     0.001563
 15 H s       :     0.540168  s :     0.540168
      pz      :     0.059525  p :     0.334912
      px      :     0.199924
      py      :     0.075463
      dz2     :     0.007605  d :     0.073573
      dxz     :     0.019856
      dyz     :     0.000057
      dx2y2   :     0.022617
      dxy     :     0.023438
 16 O s       :     3.149691  s :     3.149691
      pz      :     1.347865  p :     4.371587
      px      :     1.545183
      py      :     1.478539
      dz2     :     0.014531  d :     0.115621
      dxz     :     0.014710
      dyz     :     0.045513
      dx2y2   :     0.033615
      dxy     :     0.007252
      f0      :     0.001923  f :     0.021948
      f+1     :     0.001603
      f-1     :     0.005889
      f+2     :     0.004963
      f-2     :     0.003716
      f+3     :     0.001289
      f-3     :     0.002565
 17 H s       :     0.598548  s :     0.598548
      pz      :     0.161442  p :     0.457283
      px      :     0.108469
      py      :     0.187372
      dz2     :     0.024956  d :     0.099568
      dxz     :     0.017183
      dyz     :     0.025108
      dx2y2   :     0.015317
      dxy     :     0.017005
 18 H s       :     0.629142  s :     0.629142
      pz      :     0.143483  p :     0.427563
      px      :     0.139905
      py      :     0.144175
      dz2     :     0.029337  d :     0.112479
      dxz     :     0.023998
      dyz     :     0.026579
      dx2y2   :     0.016951
      dxy     :     0.015614
 19 O s       :     3.168163  s :     3.168163
      pz      :     1.587671  p :     4.426389
      px      :     1.277630
      py      :     1.561089
      dz2     :     0.012931  d :     0.126184
      dxz     :     0.023705
      dyz     :     0.019496
      dx2y2   :     0.030097
      dxy     :     0.039955
      f0      :     0.002295  f :     0.018872
      f+1     :     0.000467
      f-1     :     0.001043
      f+2     :     0.002884
      f-2     :     0.004819
      f+3     :     0.001042
      f-3     :     0.006322
 20 H s       :     0.612375  s :     0.612375
      pz      :     0.142952  p :     0.503869
      px      :     0.215899
      py      :     0.145018
      dz2     :     0.016881  d :     0.114002
      dxz     :     0.027559
      dyz     :     0.011609
      dx2y2   :     0.028579
      dxy     :     0.029373
 21 H s       :     0.612512  s :     0.612512
      pz      :     0.113813  p :     0.373446
      px      :     0.136673
      py      :     0.122960
      dz2     :     0.011824  d :     0.092773
      dxz     :     0.024200
      dyz     :     0.008828
      dx2y2   :     0.022424
      dxy     :     0.025497
 22 O s       :     3.171328  s :     3.171328
      pz      :     1.549693  p :     4.438790
      px      :     1.340371
      py      :     1.548726
      dz2     :     0.011694  d :     0.107143
      dxz     :     0.015782
      dyz     :     0.033372
      dx2y2   :     0.023224
      dxy     :     0.023072
      f0      :     0.000827  f :     0.017272
      f+1     :     0.002790
      f-1     :     0.002196
      f+2     :     0.001338
      f-2     :     0.004039
      f+3     :     0.001985
      f-3     :     0.004097
 23 H s       :     0.624540  s :     0.624540
      pz      :     0.170155  p :     0.438852
      px      :     0.106219
      py      :     0.162478
      dz2     :     0.028607  d :     0.105846
      dxz     :     0.016481
      dyz     :     0.022262
      dx2y2   :     0.020551
      dxy     :     0.017944
 24 H s       :     0.609466  s :     0.609466
      pz      :     0.095993  p :     0.362772
      px      :     0.157266
      py      :     0.109513
      dz2     :     0.009662  d :     0.093448
      dxz     :     0.026032
      dyz     :     0.004246
      dx2y2   :     0.024492
      dxy     :     0.029016
 25 O s       :     3.181044  s :     3.181044
      pz      :     1.410372  p :     4.391947
      px      :     1.446999
      py      :     1.534577
      dz2     :     0.020905  d :     0.128992
      dxz     :     0.029356
      dyz     :     0.031446
      dx2y2   :     0.027140
      dxy     :     0.020145
      f0      :     0.003515  f :     0.024123
      f+1     :     0.001408
      f-1     :     0.005523
      f+2     :     0.003216
      f-2     :     0.004038
      f+3     :     0.001693
      f-3     :     0.004731
 26 H s       :     0.617041  s :     0.617041
      pz      :     0.101172  p :     0.405689
      px      :     0.155410
      py      :     0.149106
      dz2     :     0.015410  d :     0.102718
      dxz     :     0.018930
      dyz     :     0.012203
      dx2y2   :     0.030304
      dxy     :     0.025872
 27 H s       :     0.597848  s :     0.597848
      pz      :     0.178992  p :     0.388299
      px      :     0.089913
      py      :     0.119395
      dz2     :     0.029255  d :     0.093067
      dxz     :     0.020103
      dyz     :     0.027826
      dx2y2   :     0.008248
      dxy     :     0.007635
 28 O s       :     3.157195  s :     3.157195
      pz      :     1.490422  p :     4.347735
      px      :     1.499927
      py      :     1.357386
      dz2     :     0.022301  d :     0.149999
      dxz     :     0.018394
      dyz     :     0.037207
      dx2y2   :     0.025822
      dxy     :     0.046275
      f0      :     0.000975  f :     0.025587
      f+1     :     0.003893
      f-1     :     0.005517
      f+2     :     0.001570
      f-2     :     0.005601
      f+3     :     0.004730
      f-3     :     0.003301
 29 H s       :     0.600072  s :     0.600072
      pz      :     0.097067  p :     0.434854
      px      :     0.142531
      py      :     0.195256
      dz2     :     0.009678  d :     0.096982
      dxz     :     0.007404
      dyz     :     0.023589
      dx2y2   :     0.027503
      dxy     :     0.028807
 30 H s       :     0.609271  s :     0.609271
      pz      :     0.166126  p :     0.403758
      px      :     0.123170
      py      :     0.114462
      dz2     :     0.028987  d :     0.098286
      dxz     :     0.022038
      dyz     :     0.018389
      dx2y2   :     0.014311
      dxy     :     0.014561
 31 O s       :     3.206569  s :     3.206569
      pz      :     1.498627  p :     4.466223
      px      :     1.420516
      py      :     1.547080
      dz2     :     0.015296  d :     0.100879
      dxz     :     0.022169
      dyz     :     0.032246
      dx2y2   :     0.010686
      dxy     :     0.020481
      f0      :     0.002556  f :     0.019888
      f+1     :     0.002744
      f-1     :     0.004666
      f+2     :     0.002705
      f-2     :     0.004213
      f+3     :     0.001365
      f-3     :     0.001638
 32 H s       :     0.608559  s :     0.608559
      pz      :     0.102341  p :     0.347069
      px      :     0.143810
      py      :     0.100918
      dz2     :     0.010149  d :     0.091381
      dxz     :     0.024868
      dyz     :     0.008431
      dx2y2   :     0.025278
      dxy     :     0.022655
 33 H s       :     0.604456  s :     0.604456
      pz      :     0.174395  p :     0.418060
      px      :     0.106917
      py      :     0.136748
      dz2     :     0.029000  d :     0.101126
      dxz     :     0.020543
      dyz     :     0.024093
      dx2y2   :     0.015689
      dxy     :     0.011801
 34 O s       :     3.180621  s :     3.180621
      pz      :     1.325709  p :     4.404325
      px      :     1.412175
      py      :     1.666441
      dz2     :     0.035047  d :     0.115173
      dxz     :     0.023821
      dyz     :     0.011462
      dx2y2   :     0.037876
      dxy     :     0.006968
      f0      :     0.008066  f :     0.023784
      f+1     :     0.004003
      f-1     :     0.001069
      f+2     :     0.005007
      f-2     :     0.000492
      f+3     :     0.004349
      f-3     :     0.000798
 35 H s       :     0.603013  s :     0.603013
      pz      :     0.083595  p :     0.363886
      px      :     0.171177
      py      :     0.109113
      dz2     :     0.016580  d :     0.097807
      dxz     :     0.022649
      dyz     :     0.005892
      dx2y2   :     0.023215
      dxy     :     0.029471
 36 H s       :     0.616142  s :     0.616142
      pz      :     0.159210  p :     0.359927
      px      :     0.090340
      py      :     0.110377
      dz2     :     0.030448  d :     0.095825
      dxz     :     0.030309
      dyz     :     0.033480
      dx2y2   :     0.000570
      dxy     :     0.001018
 37 O s       :     3.216852  s :     3.216852
      pz      :     1.541512  p :     4.518879
      px      :     1.658974
      py      :     1.318393
      dz2     :     0.001596  d :     0.063915
      dxz     :     0.004801
      dyz     :     0.037666
      dx2y2   :     0.013660
      dxy     :     0.006192
      f0      :     0.002245  f :     0.017250
      f+1     :     0.000363
      f-1     :     0.004986
      f+2     :     0.004769
      f-2     :     0.002831
      f+3     :     0.001326
      f-3     :     0.000730
 38 H s       :     0.621341  s :     0.621341
      pz      :     0.159492  p :     0.433770
      px      :     0.130756
      py      :     0.143522
      dz2     :     0.020587  d :     0.101295
      dxz     :     0.015429
      dyz     :     0.025101
      dx2y2   :     0.020035
      dxy     :     0.020142
 39 H s       :     0.615003  s :     0.615003
      pz      :     0.139902  p :     0.364701
      px      :     0.106956
      py      :     0.117844
      dz2     :     0.021514  d :     0.095037
      dxz     :     0.013201
      dyz     :     0.026292
      dx2y2   :     0.014228
      dxy     :     0.019802
 40 O s       :     3.210646  s :     3.210646
      pz      :     1.530989  p :     4.555650
      px      :     1.662940
      py      :     1.361721
      dz2     :     0.011860  d :     0.071057
      dxz     :     0.007635
      dyz     :     0.025516
      dx2y2   :     0.017579
      dxy     :     0.008467
      f0      :     0.002691  f :     0.017043
      f+1     :     0.001220
      f-1     :     0.005635
      f+2     :     0.003099
      f-2     :     0.001389
      f+3     :     0.001003
      f-3     :     0.002006
 41 H s       :     0.611686  s :     0.611686
      pz      :     0.135496  p :     0.494301
      px      :     0.126550
      py      :     0.232255
      dz2     :     0.012159  d :     0.104360
      dxz     :     0.006547
      dyz     :     0.031039
      dx2y2   :     0.023374
      dxy     :     0.031241
 42 H s       :     0.602004  s :     0.602004
      pz      :     0.158447  p :     0.356778
      px      :     0.108346
      py      :     0.089985
      dz2     :     0.030115  d :     0.095226
      dxz     :     0.023682
      dyz     :     0.022142
      dx2y2   :     0.009830
      dxy     :     0.009457
 43 O s       :     3.210464  s :     3.210464
      pz      :     1.459641  p :     4.475712
      px      :     1.466698
      py      :     1.549373
      dz2     :     0.034291  d :     0.102323
      dxz     :     0.018976
      dyz     :     0.006707
      dx2y2   :     0.004858
      dxy     :     0.037490
      f0      :     0.002396  f :     0.017257
      f+1     :     0.005748
      f-1     :     0.002410
      f+2     :     0.001012
      f-2     :     0.000936
      f+3     :     0.002700
      f-3     :     0.002055
 44 H s       :     0.602783  s :     0.602783
      pz      :     0.089358  p :     0.466084
      px      :     0.185259
      py      :     0.191467
      dz2     :     0.008787  d :     0.097653
      dxz     :     0.015305
      dyz     :     0.013780
      dx2y2   :     0.033952
      dxy     :     0.025828
 45 H s       :     0.614215  s :     0.614215
      pz      :     0.161648  p :     0.348353
      px      :     0.096688
      py      :     0.090017
      dz2     :     0.032126  d :     0.090258
      dxz     :     0.024118
      dyz     :     0.022120
      dx2y2   :     0.005458
      dxy     :     0.006435
 46 O s       :     3.189065  s :     3.189065
      pz      :     1.627562  p :     4.464677
      px      :     1.398589
      py      :     1.438526
      dz2     :     0.012529  d :     0.083227
      dxz     :     0.005040
      dyz     :     0.013400
      dx2y2   :     0.037859
      dxy     :     0.014398
      f0      :     0.001462  f :     0.018724
      f+1     :     0.002249
      f-1     :     0.001003
      f+2     :     0.002418
      f-2     :     0.000259
      f+3     :     0.006395
      f-3     :     0.004939
 47 H s       :     0.631468  s :     0.631468
      pz      :     0.130914  p :     0.408887
      px      :     0.096941
      py      :     0.181032
      dz2     :     0.015102  d :     0.110208
      dxz     :     0.003769
      dyz     :     0.035194
      dx2y2   :     0.027420
      dxy     :     0.028722
 48 H s       :     0.603293  s :     0.603293
      pz      :     0.108057  p :     0.404532
      px      :     0.199846
      py      :     0.096629
      dz2     :     0.008421  d :     0.098264
      dxz     :     0.032608
      dyz     :     0.000596
      dx2y2   :     0.026921
      dxy     :     0.029718
 49 O s       :     3.168777  s :     3.168777
      pz      :     1.362641  p :     4.384289
      px      :     1.577862
      py      :     1.443786
      dz2     :     0.008697  d :     0.094466
      dxz     :     0.017192
      dyz     :     0.034293
      dx2y2   :     0.024207
      dxy     :     0.010077
      f0      :     0.002729  f :     0.021769
      f+1     :     0.002593
      f-1     :     0.002664
      f+2     :     0.006322
      f-2     :     0.003317
      f+3     :     0.001538
      f-3     :     0.002606
 50 H s       :     0.601637  s :     0.601637
      pz      :     0.099851  p :     0.336518
      px      :     0.092382
      py      :     0.144285
      dz2     :     0.019777  d :     0.089398
      dxz     :     0.012299
      dyz     :     0.022906
      dx2y2   :     0.016937
      dxy     :     0.017479
 51 H s       :     0.634877  s :     0.634877
      pz      :     0.140401  p :     0.407974
      px      :     0.148967
      py      :     0.118606
      dz2     :     0.031357  d :     0.112389
      dxz     :     0.025718
      dyz     :     0.025845
      dx2y2   :     0.015517
      dxy     :     0.013952
 52 O s       :     3.198666  s :     3.198666
      pz      :     1.403554  p :     4.401771
      px      :     1.481404
      py      :     1.516813
      dz2     :     0.009189  d :     0.105891
      dxz     :     0.032847
      dyz     :     0.035435
      dx2y2   :     0.025032
      dxy     :     0.003387
      f0      :     0.002453  f :     0.021024
      f+1     :     0.001940
      f-1     :     0.001824
      f+2     :     0.007854
      f-2     :     0.002859
      f+3     :     0.002412
      f-3     :     0.001682
 53 H s       :     0.602325  s :     0.602325
      pz      :     0.131895  p :     0.447839
      px      :     0.104844
      py      :     0.211100
      dz2     :     0.024057  d :     0.102430
      dxz     :     0.014676
      dyz     :     0.023390
      dx2y2   :     0.019826
      dxy     :     0.020482
 54 H s       :     0.606301  s :     0.606301
      pz      :     0.108045  p :     0.356372
      px      :     0.152251
      py      :     0.096075
      dz2     :     0.020348  d :     0.095125
      dxz     :     0.023337
      dyz     :     0.011649
      dx2y2   :     0.019462
      dxy     :     0.020328
 55 O s       :     3.221733  s :     3.221733
      pz      :     1.530861  p :     4.468183
      px      :     1.549399
      py      :     1.387922
      dz2     :     0.019400  d :     0.091917
      dxz     :     0.024091
      dyz     :     0.006065
      dx2y2   :     0.022423
      dxy     :     0.019939
      f0      :     0.000477  f :     0.021921
      f+1     :     0.005195
      f-1     :     0.003417
      f+2     :     0.003733
      f-2     :     0.000726
      f+3     :     0.001746
      f-3     :     0.006627
 56 H s       :     0.601542  s :     0.601542
      pz      :     0.189542  p :     0.434571
      px      :     0.157316
      py      :     0.087713
      dz2     :     0.029507  d :     0.095626
      dxz     :     0.025285
      dyz     :     0.017369
      dx2y2   :     0.012507
      dxy     :     0.010958
 57 H s       :     0.595360  s :     0.595360
      pz      :     0.085429  p :     0.336729
      px      :     0.087736
      py      :     0.163565
      dz2     :     0.009160  d :     0.088173
      dxz     :     0.000649
      dyz     :     0.026122
      dx2y2   :     0.024692
      dxy     :     0.027549
 58 O s       :     3.223223  s :     3.223223
      pz      :     1.347549  p :     4.522325
      px      :     1.546468
      py      :     1.628308
      dz2     :     0.015858  d :     0.073652
      dxz     :     0.034583
      dyz     :     0.007204
      dx2y2   :     0.006312
      dxy     :     0.009696
      f0      :     0.002120  f :     0.017281
      f+1     :     0.005622
      f-1     :     0.000677
      f+2     :     0.003351
      f-2     :     0.003434
      f+3     :     0.000230
      f-3     :     0.001847
 59 H s       :     0.606843  s :     0.606843
      pz      :     0.123507  p :     0.452093
      px      :     0.205830
      py      :     0.122756
      dz2     :     0.019684  d :     0.096092
      dxz     :     0.021561
      dyz     :     0.012732
      dx2y2   :     0.020912
      dxy     :     0.021203
 60 H s       :     0.632926  s :     0.632926
      pz      :     0.134998  p :     0.366570
      px      :     0.121795
      py      :     0.109777
      dz2     :     0.027781  d :     0.095791
      dxz     :     0.027866
      dyz     :     0.023677
      dx2y2   :     0.007538
      dxy     :     0.008928
 61 O s       :     3.172886  s :     3.172886
      pz      :     1.489789  p :     4.488563
      px      :     1.391585
      py      :     1.607189
      dz2     :     0.017776  d :     0.071161
      dxz     :     0.010540
      dyz     :     0.016954
      dx2y2   :     0.021435
      dxy     :     0.004455
      f0      :     0.000861  f :     0.015221
      f+1     :     0.002964
      f-1     :     0.003917
      f+2     :     0.002258
      f-2     :     0.000890
      f+3     :     0.003754
      f-3     :     0.000577
 62 H s       :     0.615313  s :     0.615313
      pz      :     0.214948  p :     0.463908
      px      :     0.090022
      py      :     0.158938
      dz2     :     0.035872  d :     0.106032
      dxz     :     0.020643
      dyz     :     0.028121
      dx2y2   :     0.012125
      dxy     :     0.009272
 63 H s       :     0.630388  s :     0.630388
      pz      :     0.096413  p :     0.384515
      px      :     0.178401
      py      :     0.109701
      dz2     :     0.011012  d :     0.101627
      dxz     :     0.029990
      dyz     :     0.001385
      dx2y2   :     0.025553
      dxy     :     0.033687
 64 O s       :     3.209406  s :     3.209406
      pz      :     1.367653  p :     4.479177
      px      :     1.531288
      py      :     1.580236
      dz2     :     0.008265  d :     0.084712
      dxz     :     0.025685
      dyz     :     0.027913
      dx2y2   :     0.015926
      dxy     :     0.006922
      f0      :     0.002224  f :     0.018888
      f+1     :     0.001181
      f-1     :     0.004001
      f+2     :     0.004561
      f-2     :     0.004290
      f+3     :     0.000845
      f-3     :     0.001785
 65 H s       :     0.612467  s :     0.612467
      pz      :     0.113982  p :     0.406310
      px      :     0.169473
      py      :     0.122855
      dz2     :     0.022296  d :     0.098512
      dxz     :     0.021238
      dyz     :     0.015947
      dx2y2   :     0.020040
      dxy     :     0.018991
 66 H s       :     0.604521  s :     0.604521
      pz      :     0.153189  p :     0.425428
      px      :     0.101933
      py      :     0.170306
      dz2     :     0.025955  d :     0.096244
      dxz     :     0.019687
      dyz     :     0.024873
      dx2y2   :     0.013332
      dxy     :     0.012397
 67 O s       :     3.194279  s :     3.194279
      pz      :     1.566008  p :     4.484175
      px      :     1.485455
      py      :     1.432712
      dz2     :     0.006699  d :     0.073670
      dxz     :     0.010625
      dyz     :     0.021214
      dx2y2   :     0.015768
      dxy     :     0.019364
      f0      :     0.001969  f :     0.017724
      f+1     :     0.001019
      f-1     :     0.002281
      f+2     :     0.004450
      f-2     :     0.003837
      f+3     :     0.000502
      f-3     :     0.003666
 68 H s       :     0.638984  s :     0.638984
      pz      :     0.155354  p :     0.408673
      px      :     0.106955
      py      :     0.146364
      dz2     :     0.027058  d :     0.108548
      dxz     :     0.013961
      dyz     :     0.027154
      dx2y2   :     0.019616
      dxy     :     0.020758
 69 H s       :     0.598222  s :     0.598222
      pz      :     0.133246  p :     0.506478
      px      :     0.245839
      py      :     0.127393
      dz2     :     0.013300  d :     0.100166
      dxz     :     0.024194
      dyz     :     0.011450
      dx2y2   :     0.029887
      dxy     :     0.021336
 70 O s       :     3.172841  s :     3.172841
      pz      :     1.520417  p :     4.457674
      px      :     1.335963
      py      :     1.601294
      dz2     :     0.015850  d :     0.095268
      dxz     :     0.031778
      dyz     :     0.005422
      dx2y2   :     0.020586
      dxy     :     0.021632
      f0      :     0.000650  f :     0.017241
      f+1     :     0.004873
      f-1     :     0.001945
      f+2     :     0.001428
      f-2     :     0.003474
      f+3     :     0.000654
      f-3     :     0.004217
 71 H s       :     0.631421  s :     0.631421
      pz      :     0.097878  p :     0.376837
      px      :     0.149901
      py      :     0.129058
      dz2     :     0.008554  d :     0.099961
      dxz     :     0.026006
      dyz     :     0.005918
      dx2y2   :     0.029933
      dxy     :     0.029550
 72 H s       :     0.571064  s :     0.571064
      pz      :     0.195874  p :     0.485823
      px      :     0.174378
      py      :     0.115571
      dz2     :     0.031902  d :     0.103037
      dxz     :     0.021865
      dyz     :     0.020674
      dx2y2   :     0.013774
      dxy     :     0.014822
 73 O s       :     3.213798  s :     3.213798
      pz      :     1.399468  p :     4.460316
      px      :     1.508194
      py      :     1.552654
      dz2     :     0.004246  d :     0.070448
      dxz     :     0.024657
      dyz     :     0.021422
      dx2y2   :     0.008062
      dxy     :     0.012061
      f0      :     0.002541  f :     0.017015
      f+1     :     0.002320
      f-1     :     0.001332
      f+2     :     0.004085
      f-2     :     0.003870
      f+3     :     0.001236
      f-3     :     0.001630
 74 H s       :     0.641315  s :     0.641315
      pz      :     0.142494  p :     0.416388
      px      :     0.133026
      py      :     0.140869
      dz2     :     0.031140  d :     0.110593
      dxz     :     0.025386
      dyz     :     0.022847
      dx2y2   :     0.015305
      dxy     :     0.015914
 75 H s       :     0.602451  s :     0.602451
      pz      :     0.094623  p :     0.327843
      px      :     0.142544
      py      :     0.090675
      dz2     :     0.017980  d :     0.085212
      dxz     :     0.021619
      dyz     :     0.010253
      dx2y2   :     0.017626
      dxy     :     0.017734
 76 O s       :     3.186351  s :     3.186351
      pz      :     1.472593  p :     4.451357
      px      :     1.455943
      py      :     1.522821
      dz2     :     0.015020  d :     0.094840
      dxz     :     0.017887
      dyz     :     0.025350
      dx2y2   :     0.017099
      dxy     :     0.019483
      f0      :     0.001651  f :     0.019525
      f+1     :     0.002032
      f-1     :     0.003967
      f+2     :     0.004119
      f-2     :     0.001915
      f+3     :     0.003587
      f-3     :     0.002253
 77 H s       :     0.612859  s :     0.612859
      pz      :     0.196956  p :     0.458115
      px      :     0.104654
      py      :     0.156505
      dz2     :     0.030781  d :     0.099899
      dxz     :     0.021001
      dyz     :     0.024492
      dx2y2   :     0.011413
      dxy     :     0.012213
 78 H s       :     0.611357  s :     0.611357
      pz      :     0.102122  p :     0.396272
      px      :     0.195332
      py      :     0.098818
      dz2     :     0.014216  d :     0.096563
      dxz     :     0.025045
      dyz     :     0.005180
      dx2y2   :     0.025799
      dxy     :     0.026322
 79 O s       :     3.210411  s :     3.210411
      pz      :     1.623427  p :     4.493829
      px      :     1.320322
      py      :     1.550081
      dz2     :     0.009248  d :     0.065432
      dxz     :     0.008296
      dyz     :     0.009235
      dx2y2   :     0.016848
      dxy     :     0.021805
      f0      :     0.001543  f :     0.018068
      f+1     :     0.001086
      f-1     :     0.000980
      f+2     :     0.002513
      f-2     :     0.003686
      f+3     :     0.003971
      f-3     :     0.004289
 80 H s       :     0.628202  s :     0.628202
      pz      :     0.121629  p :     0.396718
      px      :     0.152317
      py      :     0.122771
      dz2     :     0.009964  d :     0.105727
      dxz     :     0.033501
      dyz     :     0.003810
      dx2y2   :     0.024109
      dxy     :     0.034342
 81 H s       :     0.611212  s :     0.611212
      pz      :     0.132901  p :     0.408541
      px      :     0.104608
      py      :     0.171031
      dz2     :     0.019089  d :     0.097546
      dxz     :     0.012604
      dyz     :     0.022123
      dx2y2   :     0.025680
      dxy     :     0.018050
 82 O s       :     3.176364  s :     3.176364
      pz      :     1.496587  p :     4.444580
      px      :     1.573424
      py      :     1.374569
      dz2     :     0.010867  d :     0.073758
      dxz     :     0.012732
      dyz     :     0.020054
      dx2y2   :     0.007663
      dxy     :     0.022442
      f0      :     0.000528  f :     0.016904
      f+1     :     0.002605
      f-1     :     0.003541
      f+2     :     0.000218
      f-2     :     0.004869
      f+3     :     0.004118
      f-3     :     0.001026
 83 H s       :     0.638355  s :     0.638355
      pz      :     0.106513  p :     0.400553
      px      :     0.141032
      py      :     0.153008
      dz2     :     0.011777  d :     0.108324
      dxz     :     0.010050
      dyz     :     0.024901
      dx2y2   :     0.031623
      dxy     :     0.029973
 84 H s       :     0.613773  s :     0.613773
      pz      :     0.142280  p :     0.366187
      px      :     0.126137
      py      :     0.097771
      dz2     :     0.028853  d :     0.097546
      dxz     :     0.021174
      dyz     :     0.018173
      dx2y2   :     0.014200
      dxy     :     0.015146
 85 O s       :     3.190866  s :     3.190866
      pz      :     1.520315  p :     4.481233
      px      :     1.450242
      py      :     1.510675
      dz2     :     0.002492  d :     0.061684
      dxz     :     0.016551
      dyz     :     0.015939
      dx2y2   :     0.003796
      dxy     :     0.022906
      f0      :     0.001808  f :     0.017710
      f+1     :     0.001405
      f-1     :     0.001093
      f+2     :     0.001325
      f-2     :     0.005423
      f+3     :     0.004827
      f-3     :     0.001829
 86 H s       :     0.630384  s :     0.630384
      pz      :     0.143854  p :     0.426951
      px      :     0.135478
      py      :     0.147619
      dz2     :     0.025837  d :     0.107864
      dxz     :     0.019030
      dyz     :     0.020109
      dx2y2   :     0.021207
      dxy     :     0.021680
 87 H s       :     0.614989  s :     0.614989
      pz      :     0.110131  p :     0.389686
      px      :     0.114909
      py      :     0.164647
      dz2     :     0.015068  d :     0.105022
      dxz     :     0.011770
      dyz     :     0.022950
      dx2y2   :     0.030721
      dxy     :     0.024513
 88 O s       :     3.216270  s :     3.216270
      pz      :     1.594716  p :     4.503875
      px      :     1.357419
      py      :     1.551739
      dz2     :     0.008350  d :     0.065997
      dxz     :     0.006099
      dyz     :     0.015430
      dx2y2   :     0.027314
      dxy     :     0.008804
      f0      :     0.000551  f :     0.016673
      f+1     :     0.002889
      f-1     :     0.001601
      f+2     :     0.003152
      f-2     :     0.001815
      f+3     :     0.005570
      f-3     :     0.001094
 89 H s       :     0.623833  s :     0.623833
      pz      :     0.097334  p :     0.360900
      px      :     0.170742
      py      :     0.092825
      dz2     :     0.008251  d :     0.091826
      dxz     :     0.030095
      dyz     :     0.000125
      dx2y2   :     0.024585
      dxy     :     0.028770
 90 H s       :     0.636479  s :     0.636479
      pz      :     0.146866  p :     0.392228
      px      :     0.086951
      py      :     0.158412
      dz2     :     0.026313  d :     0.103102
      dxz     :     0.011902
      dyz     :     0.025766
      dx2y2   :     0.022328
      dxy     :     0.016793
 91 O s       :     3.210094  s :     3.210094
      pz      :     1.594871  p :     4.492511
      px      :     1.505077
      py      :     1.392563
      dz2     :     0.004209  d :     0.069627
      dxz     :     0.009344
      dyz     :     0.017840
      dx2y2   :     0.018436
      dxy     :     0.019798
      f0      :     0.002003  f :     0.016480
      f+1     :     0.000997
      f-1     :     0.001117
      f+2     :     0.002802
      f-2     :     0.002167
      f+3     :     0.002914
      f-3     :     0.004481
 92 H s       :     0.610137  s :     0.610137
      pz      :     0.119028  p :     0.367247
      px      :     0.100299
      py      :     0.147920
      dz2     :     0.018102  d :     0.097097
      dxz     :     0.008632
      dyz     :     0.025512
      dx2y2   :     0.019949
      dxy     :     0.024901
 93 H s       :     0.609595  s :     0.609595
      pz      :     0.105365  p :     0.364392
      px      :     0.166241
      py      :     0.092786
      dz2     :     0.011913  d :     0.095290
      dxz     :     0.024933
      dyz     :     0.007606
      dx2y2   :     0.028167
      dxy     :     0.022671
 94 O s       :     3.167205  s :     3.167205
      pz      :     1.471146  p :     4.435872
      px      :     1.593029
      py      :     1.371696
      dz2     :     0.028779  d :     0.098677
      dxz     :     0.020311
      dyz     :     0.012705
      dx2y2   :     0.025124
      dxy     :     0.011758
      f0      :     0.001070  f :     0.018499
      f+1     :     0.004007
      f-1     :     0.004069
      f+2     :     0.001518
      f-2     :     0.002505
      f+3     :     0.003103
      f-3     :     0.002228
 95 H s       :     0.623142  s :     0.623142
      pz      :     0.161044  p :     0.394859
      px      :     0.140648
      py      :     0.093167
      dz2     :     0.035400  d :     0.107389
      dxz     :     0.026730
      dyz     :     0.020077
      dx2y2   :     0.014121
      dxy     :     0.011062
 96 H s       :     0.608892  s :     0.608892
      pz      :     0.097940  p :     0.446837
      px      :     0.119969
      py      :     0.228928
      dz2     :     0.008846  d :     0.103685
      dxz     :     0.001965
      dyz     :     0.031580
      dx2y2   :     0.026550
      dxy     :     0.034744
 97 O s       :     3.189179  s :     3.189179
      pz      :     1.528698  p :     4.469427
      px      :     1.470993
      py      :     1.469736
      dz2     :     0.002950  d :     0.063402
      dxz     :     0.021877
      dyz     :     0.019010
      dx2y2   :     0.004634
      dxy     :     0.014930
      f0      :     0.002316  f :     0.017468
      f+1     :     0.002880
      f-1     :     0.002256
      f+2     :     0.001499
      f-2     :     0.006314
      f+3     :     0.001222
      f-3     :     0.000980
 98 H s       :     0.624143  s :     0.624143
      pz      :     0.141192  p :     0.390845
      px      :     0.112644
      py      :     0.137010
      dz2     :     0.019864  d :     0.104015
      dxz     :     0.017078
      dyz     :     0.023871
      dx2y2   :     0.025505
      dxy     :     0.017698
 99 H s       :     0.635137  s :     0.635137
      pz      :     0.152140  p :     0.400739
      px      :     0.136197
      py      :     0.112403
      dz2     :     0.024544  d :     0.105383
      dxz     :     0.024259
      dyz     :     0.018310
      dx2y2   :     0.022328
      dxy     :     0.015943
100 O s       :     3.218239  s :     3.218239
      pz      :     1.396468  p :     4.457530
      px      :     1.578876
      py      :     1.482186
      dz2     :     0.032679  d :     0.082240
      dxz     :     0.008088
      dyz     :     0.007821
      dx2y2   :     0.004677
      dxy     :     0.028975
      f0      :     0.005531  f :     0.017640
      f+1     :     0.002987
      f-1     :     0.002654
      f+2     :     0.000163
      f-2     :     0.001780
      f+3     :     0.003739
      f-3     :     0.000785
101 H s       :     0.629619  s :     0.629619
      pz      :     0.168568  p :     0.367787
      px      :     0.106092
      py      :     0.093127
      dz2     :     0.034177  d :     0.096879
      dxz     :     0.031012
      dyz     :     0.027102
      dx2y2   :     0.002034
      dxy     :     0.002554
102 H s       :     0.617891  s :     0.617891
      pz      :     0.078882  p :     0.353831
      px      :     0.127999
      py      :     0.146951
      dz2     :     0.012117  d :     0.092942
      dxz     :     0.009079
      dyz     :     0.016660
      dx2y2   :     0.029246
      dxy     :     0.025840
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 


                      *****************************
                      * 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      6.1539     6.0000    -0.1539     3.8000     3.8000    -0.0000
  1 H      0.7561     1.0000     0.2439     0.8774     0.8774    -0.0000
  2 H      0.7643     1.0000     0.2357     0.9208     0.9208    -0.0000
  3 C      6.3333     6.0000    -0.3333     3.9052     3.9052    -0.0000
  4 H      0.8176     1.0000     0.1824     0.9656     0.9656    -0.0000
  5 H      0.8442     1.0000     0.1558     1.0040     1.0040    -0.0000
  6 C      6.2569     6.0000    -0.2569     3.4047     3.4047     0.0000
  7 H      0.8114     1.0000     0.1886     0.9574     0.9574     0.0000
  8 H      0.8545     1.0000     0.1455     0.9797     0.9797    -0.0000
  9 C      6.0880     6.0000    -0.0880     3.6794     3.6794    -0.0000
 10 H      0.7899     1.0000     0.2101     0.9564     0.9564    -0.0000
 11 H      0.8876     1.0000     0.1124     0.9644     0.9644    -0.0000
 12 O      8.4372     8.0000    -0.4372     1.8477     1.8477    -0.0000
 13 H      0.7838     1.0000     0.2162     0.9945     0.9945     0.0000
 14 O      8.7735     8.0000    -0.7735     1.8024     1.8024    -0.0000
 15 H      0.6577     1.0000     0.3423     0.9092     0.9092    -0.0000
 16 O      8.5117     8.0000    -0.5117     2.0281     2.0281    -0.0000
 17 H      0.6909     1.0000     0.3091     0.9212     0.9212    -0.0000
 18 H      0.8001     1.0000     0.1999     1.0061     1.0061    -0.0000
 19 O      8.5524     8.0000    -0.5524     1.8920     1.8920     0.0000
 20 H      0.7199     1.0000     0.2801     0.9151     0.9151    -0.0000
 21 H      0.7310     1.0000     0.2690     0.9376     0.9376    -0.0000
 22 O      8.5200     8.0000    -0.5200     2.1126     2.1126    -0.0000
 23 H      0.7566     1.0000     0.2434     0.9706     0.9706    -0.0000
 24 H      0.7618     1.0000     0.2382     0.9921     0.9921    -0.0000
 25 O      8.4992     8.0000    -0.4992     2.0652     2.0652    -0.0000
 26 H      0.7567     1.0000     0.2433     0.9822     0.9822     0.0000
 27 H      0.7491     1.0000     0.2509     0.9834     0.9834     0.0000
 28 O      8.5987     8.0000    -0.5987     2.1109     2.1109     0.0000
 29 H      0.6850     1.0000     0.3150     0.9136     0.9136     0.0000
 30 H      0.6872     1.0000     0.3128     0.9209     0.9209     0.0000
 31 O      8.5811     8.0000    -0.5811     1.8598     1.8598     0.0000
 32 H      0.6822     1.0000     0.3178     0.9378     0.9378     0.0000
 33 H      0.7203     1.0000     0.2797     0.9814     0.9814     0.0000
 34 O      8.5878     8.0000    -0.5878     1.9924     1.9924    -0.0000
 35 H      0.6523     1.0000     0.3477     0.8844     0.8844    -0.0000
 36 H      0.7378     1.0000     0.2622     0.9656     0.9656     0.0000
 37 O      8.5978     8.0000    -0.5978     1.9125     1.9125    -0.0000
 38 H      0.7319     1.0000     0.2681     0.9927     0.9927    -0.0000
 39 H      0.6927     1.0000     0.3073     0.9611     0.9611    -0.0000
 40 O      8.6418     8.0000    -0.6418     1.8224     1.8224     0.0000
 41 H      0.7348     1.0000     0.2652     1.0504     1.0504    -0.0000
 42 H      0.6727     1.0000     0.3273     0.9272     0.9272    -0.0000
 43 O      8.6615     8.0000    -0.6615     1.8861     1.8861    -0.0000
 44 H      0.6817     1.0000     0.3183     0.9138     0.9138     0.0000
 45 H      0.6597     1.0000     0.3403     0.9003     0.9003    -0.0000
 46 O      8.5385     8.0000    -0.5385     1.9546     1.9546    -0.0000
 47 H      0.7571     1.0000     0.2429     1.0032     1.0032    -0.0000
 48 H      0.6990     1.0000     0.3010     0.9731     0.9731     0.0000
 49 O      8.4911     8.0000    -0.4911     2.0075     2.0075    -0.0000
 50 H      0.6678     1.0000     0.3322     0.9155     0.9155     0.0000
 51 H      0.7700     1.0000     0.2300     0.9781     0.9781    -0.0000
 52 O      8.5525     8.0000    -0.5525     1.9790     1.9790    -0.0000
 53 H      0.7363     1.0000     0.2637     0.9749     0.9749     0.0000
 54 H      0.7052     1.0000     0.2948     0.9401     0.9401    -0.0000
 55 O      8.6218     8.0000    -0.6218     1.9147     1.9147     0.0000
 56 H      0.6799     1.0000     0.3201     0.9615     0.9615     0.0000
 57 H      0.6790     1.0000     0.3210     0.9433     0.9433    -0.0000
 58 O      8.5041     8.0000    -0.5041     1.9091     1.9091     0.0000
 59 H      0.7139     1.0000     0.2861     0.9925     0.9925     0.0000
 60 H      0.7972     1.0000     0.2028     1.0095     1.0095     0.0000
 61 O      8.5522     8.0000    -0.5522     1.8877     1.8877    -0.0000
 62 H      0.7035     1.0000     0.2965     0.9637     0.9637    -0.0000
 63 H      0.7235     1.0000     0.2765     0.9787     0.9787     0.0000
 64 O      8.6074     8.0000    -0.6074     1.8209     1.8209    -0.0000
 65 H      0.6987     1.0000     0.3013     0.9359     0.9359    -0.0000
 66 H      0.6807     1.0000     0.3193     0.9111     0.9111     0.0000
 67 O      8.6145     8.0000    -0.6145     1.8098     1.8098    -0.0000
 68 H      0.7328     1.0000     0.2672     0.9827     0.9827    -0.0000
 69 H      0.6963     1.0000     0.3037     0.9360     0.9360    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9418 B(  0-C ,  2-H ) :   0.9974 B(  0-C ,  3-C ) :   0.9098 
B(  0-C , 14-O ) :   0.6152 B(  3-C ,  4-H ) :   0.9862 B(  3-C ,  5-H ) :   0.9859 
B(  3-C ,  6-C ) :   0.8788 B(  6-C ,  7-H ) :   1.0235 B(  6-C ,  8-H ) :   1.0364 
B(  6-C ,  9-C ) :   0.6393 B(  9-C , 10-H ) :   0.9668 B(  9-C , 11-H ) :   1.0478 
B(  9-C , 12-O ) :   0.8546 B( 12-O , 13-H ) :   0.9448 B( 14-O , 15-H ) :   0.8751 
B( 16-O , 17-H ) :   0.8743 B( 16-O , 18-H ) :   0.9804 B( 19-O , 20-H ) :   0.9001 
B( 19-O , 21-H ) :   0.9337 B( 22-O , 23-H ) :   0.9654 B( 22-O , 24-H ) :   0.9372 
B( 25-O , 26-H ) :   0.9474 B( 25-O , 27-H ) :   0.9281 B( 28-O , 29-H ) :   0.8939 
B( 28-O , 30-H ) :   0.9078 B( 31-O , 32-H ) :   0.9276 B( 31-O , 33-H ) :   0.9047 
B( 34-O , 35-H ) :   0.9002 B( 34-O , 36-H ) :   0.9628 B( 37-O , 38-H ) :   0.9514 
B( 37-O , 39-H ) :   0.9514 B( 40-O , 41-H ) :   0.9359 B( 40-O , 42-H ) :   0.9159 
B( 43-O , 44-H ) :   0.8956 B( 43-O , 45-H ) :   0.8892 B( 46-O , 47-H ) :   0.9977 
B( 46-O , 48-H ) :   0.9309 B( 49-O , 50-H ) :   0.9133 B( 49-O , 51-H ) :   0.9682 
B( 52-O , 53-H ) :   0.9122 B( 52-O , 54-H ) :   0.9408 B( 55-O , 56-H ) :   0.8953 
B( 55-O , 57-H ) :   0.9342 B( 58-O , 59-H ) :   0.9065 B( 58-O , 60-H ) :   0.9935 
B( 61-O , 62-H ) :   0.8836 B( 61-O , 63-H ) :   0.9589 B( 64-O , 65-H ) :   0.8976 
B( 64-O , 66-H ) :   0.8443 B( 67-O , 68-H ) :   0.9663 B( 67-O , 69-H ) :   0.8177 
B( 70-O , 71-H ) :   0.9564 B( 70-O , 72-H ) :   0.8534 B( 73-O , 74-H ) :   0.9474 
B( 73-O , 75-H ) :   0.9322 B( 76-O , 77-H ) :   0.9393 B( 76-O , 78-H ) :   0.8915 
B( 79-O , 80-H ) :   0.9541 B( 79-O , 81-H ) :   0.9429 B( 82-O , 83-H ) :   0.9526 
B( 82-O , 84-H ) :   0.9049 B( 85-O , 86-H ) :   1.0007 B( 85-O , 87-H ) :   0.9892 
B( 88-O , 89-H ) :   0.9500 B( 88-O , 90-H ) :   0.9501 B( 91-O , 92-H ) :   0.9350 
B( 91-O , 93-H ) :   0.9054 B( 94-O , 95-H ) :   0.9272 B( 94-O , 96-H ) :   0.9339 
B( 97-O , 98-H ) :   0.9566 B( 97-O , 99-H ) :   0.9563 B(100-O ,101-H ) :   0.9403 
B(100-O ,102-H ) :   0.9418 

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

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

Total SCF time: 0 days 0 hours 9 min 52 sec 

Total time                  ....     592.979 sec
Sum of individual times     ....     576.159 sec  ( 97.2%)

Fock matrix formation       ....     512.922 sec  ( 86.5%)
  Split-RI-J                ....      41.562 sec  (  8.1% of F)
  Chain of spheres X        ....     434.605 sec  ( 84.7% of F)
  XC integration            ....      29.074 sec  (  5.7% of F)
    Basis function eval.    ....       5.431 sec  ( 18.7% of XC)
    Density eval.           ....      12.447 sec  ( 42.8% of XC)
    XC-Functional eval.     ....       0.277 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.699 sec  ( 26.5% of XC)
Diagonalization             ....      10.049 sec  (  1.7%)
Density matrix formation    ....       1.887 sec  (  0.3%)
Population analysis         ....       3.307 sec  (  0.6%)
Initial guess               ....       5.365 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.699 sec  (  1.8%)
SOSCF solution              ....      10.217 sec  (  1.7%)
Grid generation             ....      21.713 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1039.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2690.963318318029
-------------------------   --------------------



           ************************************************************
           *        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                  ...  616
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 23.3 sec)
RI-J gradient            (SHARK) ... done (  9.7 sec)
COSX-gradient                    ... done (117.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.044689748   -0.002125023   -0.024378208
   2   H   :   -0.002030236   -0.003040661    0.015845488
   3   H   :   -0.005173361    0.004723142    0.002126234
   4   C   :   -0.014568338    0.010733877    0.007654098
   5   H   :   -0.014786816    0.005671237    0.005215911
   6   H   :    0.022314372   -0.007748570    0.005880142
   7   C   :   -0.031245886   -0.028336449   -0.013751438
   8   H   :   -0.006607559   -0.007391563    0.010799873
   9   H   :    0.014581618    0.013768847   -0.015560030
  10   C   :    0.027518499   -0.009778523    0.024907867
  11   H   :   -0.015232509    0.003635144    0.001151382
  12   H   :   -0.006911638   -0.005385844   -0.001424357
  13   O   :   -0.018490414    0.006631641   -0.005820743
  14   H   :    0.010254756    0.008365156   -0.002339346
  15   O   :   -0.066418823    0.000575597   -0.011399269
  16   H   :    0.050319394    0.000104939    0.002937235
  17   O   :    0.020561902   -0.021064514    0.027849957
  18   H   :    0.002906825    0.003474341    0.010520159
  19   H   :   -0.017754093    0.013335071   -0.038318083
  20   O   :    0.046573911    0.010917062   -0.012867117
  21   H   :   -0.022855935   -0.019315628    0.021654273
  22   H   :   -0.015846650    0.006799205   -0.005581764
  23   O   :   -0.032039389    0.021360986    0.021744676
  24   H   :    0.006724130   -0.018783848   -0.020706266
  25   H   :    0.020863970   -0.004125674   -0.002697845
  26   O   :   -0.009746856   -0.006953567   -0.026493411
  27   H   :    0.005476298   -0.008129118    0.010956713
  28   H   :    0.000821599    0.015756912    0.009942984
  29   O   :    0.002814597   -0.001673035   -0.000431742
  30   H   :    0.011209312    0.001183174   -0.005924368
  31   H   :   -0.004360197   -0.001080942    0.005632879
  32   O   :   -0.013420237    0.014786303    0.004737923
  33   H   :    0.012246440   -0.000085751   -0.007398715
  34   H   :   -0.000923889    0.001943457   -0.002673231
  35   O   :   -0.019718217    0.002594551    0.014112590
  36   H   :   -0.011407618   -0.007439159   -0.001962219
  37   H   :    0.006013917    0.000683121   -0.001580378
  38   O   :   -0.008757615   -0.026536887   -0.002522649
  39   H   :    0.002855079    0.022006636   -0.001725118
  40   H   :   -0.002930976   -0.007107349    0.011388916
  41   O   :   -0.003979904    0.022779209    0.012654021
  42   H   :    0.009501176   -0.019583557   -0.004637166
  43   H   :    0.000913026    0.009752413    0.005524049
  44   O   :    0.022841270    0.006120756    0.027107724
  45   H   :   -0.000403281   -0.001638873    0.002648027
  46   H   :   -0.021299732    0.003021837   -0.012795486
  47   O   :   -0.008636448   -0.027538713   -0.015112927
  48   H   :    0.013629519    0.044796727    0.013163400
  49   H   :    0.006785011   -0.006631960   -0.007129933
  50   O   :   -0.026969738   -0.017999895    0.050653965
  51   H   :    0.001969457    0.017184766   -0.006735598
  52   H   :    0.032349139   -0.005800030   -0.037400982
  53   O   :   -0.021212191   -0.001299402    0.013487227
  54   H   :    0.014936662   -0.010264460   -0.008790839
  55   H   :    0.002534151    0.018485755    0.002503405
  56   O   :   -0.015799582   -0.041024166    0.001800140
  57   H   :    0.002929855    0.017292389   -0.003076952
  58   H   :    0.015316863    0.022655082    0.011788903
  59   O   :    0.000373861    0.002762955    0.006803625
  60   H   :   -0.000956828   -0.008606937   -0.000745219
  61   H   :   -0.012184571    0.003088070   -0.008816912
  62   O   :   -0.016075603   -0.020381368   -0.036278947
  63   H   :    0.006724713    0.008665043    0.023262663
  64   H   :    0.009459454   -0.001237984    0.004492207
  65   O   :    0.010034933    0.002350694   -0.007262536
  66   H   :    0.001746162    0.000640396    0.003291860
  67   H   :   -0.003835718    0.002479418    0.000725027
  68   O   :    0.003198829   -0.018085309    0.023583582
  69   H   :   -0.007962564    0.035883053   -0.016164687
  70   H   :    0.001827543   -0.008980207    0.000395213
  71   O   :    0.009703709    0.017475698   -0.006577214
  72   H   :   -0.001630680   -0.011257744   -0.004190477
  73   H   :    0.002589432    0.001027825   -0.000616774
  74   O   :    0.012951862   -0.025992946   -0.043455080
  75   H   :    0.018447657    0.021728799    0.036675320
  76   H   :   -0.029177900    0.012770952    0.011741416
  77   O   :   -0.005115104   -0.004639550   -0.011787480
  78   H   :    0.002955024    0.006999739    0.008294854
  79   H   :   -0.000093391   -0.001429211   -0.006339773
  80   O   :   -0.012790045   -0.000790387   -0.004736110
  81   H   :    0.031403158   -0.004583487    0.005507776
  82   H   :   -0.015356717   -0.005451149    0.002376491
  83   O   :   -0.025188095    0.023016244   -0.009604319
  84   H   :    0.018935335   -0.026686056    0.005915258
  85   H   :    0.009603587    0.001721977   -0.004704948
  86   O   :   -0.008976721    0.026501596   -0.004757389
  87   H   :    0.033285637   -0.003375374    0.022962484
  88   H   :   -0.028754623   -0.010322289   -0.019910437
  89   O   :    0.017571558   -0.017949050    0.008196659
  90   H   :   -0.026344364    0.002327030   -0.004288473
  91   H   :   -0.001006044    0.016895521   -0.007432695
  92   O   :    0.005488252   -0.010471792   -0.006362581
  93   H   :    0.004317124    0.006650076   -0.001821286
  94   H   :    0.008895000    0.000914975    0.002611983
  95   O   :    0.020158834   -0.013799239    0.016213148
  96   H   :   -0.013574786   -0.020610975   -0.028514717
  97   H   :    0.000158489    0.023517023   -0.000621906
  98   O   :   -0.002842571   -0.004870289   -0.020165470
  99   H   :    0.014225497    0.020372482    0.010894748
 100   H   :   -0.014463918   -0.011036213    0.010277283
 101   O   :   -0.009707531    0.009188816   -0.001248752
 102   H   :   -0.002199749    0.005894566    0.006365902
 103   H   :    0.004950815   -0.012565002   -0.011404466
 104   Q   :    0.053647525   -0.207997450   -0.182811738
 105   Q   :    0.092442032    0.056399484    0.235790285
 106   Q   :   -0.149461814    0.155035344   -0.050457142
 107   Q   :    0.066640091    0.264166590   -0.052028963
 108   Q   :    0.186744005   -0.210494358   -0.015546453
 109   Q   :   -0.258768471   -0.063998073    0.069177431
 110   Q   :    0.132557471   -0.239503364   -0.036158162
 111   Q   :   -0.176222113    0.114761816   -0.110839876
 112   Q   :    0.056407173    0.115686522    0.143427086
 113   Q   :   -0.054439842   -0.274140265   -0.119783322
 114   Q   :   -0.170530629    0.169510824    0.114143068
 115   Q   :    0.226451450    0.104915803    0.006044276
 116   Q   :   -0.216230325    0.029986284   -0.161554313
 117   Q   :    0.005430663   -0.005256187    0.308939536
 118   Q   :    0.218954875   -0.024667680   -0.146769145
 119   Q   :    0.138822089   -0.241704044   -0.079551674
 120   Q   :   -0.233690821    0.056390972    0.045271832
 121   Q   :    0.108006966    0.174658337    0.033384528
 122   Q   :   -0.148493452    0.160740774   -0.127537523
 123   Q   :    0.203685019    0.047729994    0.178756051
 124   Q   :   -0.052207513   -0.203446633   -0.050371515
 125   Q   :   -0.240771061    0.073037429    0.038071568
 126   Q   :    0.214696593    0.154785164   -0.065168449
 127   Q   :    0.032208507   -0.236323237    0.022723675
 128   Q   :   -0.025003386    0.203577278   -0.213387904
 129   Q   :   -0.118854989   -0.230637741   -0.019284587
 130   Q   :    0.129278284    0.020596920    0.241787581
 131   Q   :    0.217657573   -0.160648113   -0.131541622
 132   Q   :    0.013226186    0.285006781    0.038172529
 133   Q   :   -0.223342151   -0.120318132    0.086149914
 134   Q   :    0.189094142   -0.174867789   -0.025676023
 135   Q   :   -0.203435542    0.005831600    0.183921207
 136   Q   :    0.007313046    0.166833397   -0.144617529
 137   Q   :   -0.148888103   -0.204486300   -0.154775201
 138   Q   :    0.294122916   -0.064643618    0.000973787
 139   Q   :   -0.148913985    0.271938934    0.147082193
 140   Q   :    0.062732396    0.009695787    0.295044308
 141   Q   :    0.181961295   -0.048928001   -0.205820180
 142   Q   :   -0.238151075    0.055269268   -0.082397679
 143   Q   :    0.097952424   -0.042414018    0.226418188
 144   Q   :   -0.211317756   -0.164288051   -0.142424935
 145   Q   :    0.111894566    0.210803715   -0.082245877
 146   Q   :   -0.059809431    0.218173490   -0.170598740
 147   Q   :   -0.158009061   -0.129597385    0.208334326
 148   Q   :    0.209904238   -0.090863473   -0.032557669
 149   Q   :    0.123512296    0.167946394    0.192314565
 150   Q   :    0.141438547   -0.083643138   -0.238646524
 151   Q   :   -0.274848998   -0.075200211    0.049569022
 152   Q   :    0.170670668    0.175085081    0.095952677
 153   Q   :   -0.164179570    0.009266185   -0.172770918
 154   Q   :   -0.006485381   -0.185090878    0.077313962
 155   Q   :    0.197642294    0.167244250    0.021002272
 156   Q   :   -0.145340163   -0.131421795    0.176419067
 157   Q   :   -0.060075139   -0.031567182   -0.194838485
 158   Q   :    0.171347319   -0.130046365   -0.179913009
 159   Q   :   -0.033747075    0.242781652    0.010164685
 160   Q   :   -0.130976554   -0.123936994    0.159856531
 161   Q   :    0.296386419   -0.063544585   -0.099879009
 162   Q   :   -0.202698152   -0.205751831   -0.014758663
 163   Q   :   -0.089894737    0.267419699    0.114681209
 164   Q   :   -0.042945896   -0.240545983   -0.217895989
 165   Q   :   -0.007501792   -0.043819176    0.267615935
 166   Q   :    0.059882285    0.278130436   -0.058331636
 167   Q   :    0.105890374   -0.019858434    0.252125515
 168   Q   :   -0.200536228   -0.159376760   -0.120776072
 169   Q   :    0.104504236    0.185088924   -0.133413676
 170   Q   :    0.222401433    0.064479493   -0.135230182
 171   Q   :    0.000359977   -0.097503669    0.279485177
 172   Q   :   -0.227559364    0.032936910   -0.148617105
 173   Q   :   -0.196632686    0.086436334    0.140248410
 174   Q   :    0.086372754    0.067473774   -0.308741628
 175   Q   :    0.125806055   -0.153137707    0.164286468
 176   Q   :    0.107323016    0.112107292    0.258234361
 177   Q   :   -0.227355222   -0.190231687   -0.010575084
 178   Q   :    0.113940365    0.087202012   -0.243170390
 179   Q   :    0.242181311   -0.039574086   -0.170310000
 180   Q   :   -0.064534951   -0.151830799    0.187208480
 181   Q   :   -0.176939474    0.185810640   -0.028838428
 182   Q   :   -0.116385376    0.158879945    0.214596971
 183   Q   :   -0.066033863   -0.245170298   -0.066720632
 184   Q   :    0.181813139    0.091184516   -0.150184601
 185   Q   :    0.280533950   -0.005177577    0.115616675
 186   Q   :   -0.064487134   -0.024819838   -0.276767581
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 466   Q   :    0.056480692   -0.231847277    0.183598472
 467   Q   :    0.136392603    0.205142985   -0.083800108
 468   Q   :    0.034003183   -0.245094717   -0.065809836
 469   Q   :   -0.177697438    0.045960412    0.165915455
 470   Q   :   -0.281070689   -0.068836201   -0.048181917
 471   Q   :    0.183768565    0.084334972   -0.168951506
 472   Q   :    0.098530512   -0.009460164    0.219219302
 473   Q   :    0.110019387    0.191152696    0.144130175
 474   Q   :   -0.241520525   -0.151967037    0.036558754
 475   Q   :    0.120268213   -0.047642661   -0.180176473
 476   Q   :    0.073122242   -0.164177632    0.236785974
 477   Q   :   -0.229896387    0.157728584   -0.033267402
 478   Q   :    0.149113107    0.004439996   -0.210702329
 479   Q   :   -0.109806254   -0.092975054   -0.242233944
 480   Q   :    0.028444838    0.274101964    0.056538204
 481   Q   :    0.079052295   -0.177314520    0.192998695
 482   Q   :   -0.036438468   -0.087589785   -0.281416116
 483   Q   :    0.080944008   -0.187029525    0.223859345
 484   Q   :   -0.039620254    0.276193162    0.050915766
 485   Q   :    0.044773099   -0.253589797   -0.002572560
 486   Q   :    0.210595907    0.192950425   -0.073434496
 487   Q   :   -0.255330084    0.050010289    0.075187006
 488   Q   :   -0.242579391    0.013347507   -0.033273418
 489   Q   :    0.204966532    0.025386843   -0.166103300
 490   Q   :    0.039364779   -0.038395956    0.188253622
 491   Q   :    0.003186590   -0.035139413    0.265200345
 492   Q   :    0.121241351   -0.166498821   -0.198709331
 493   Q   :   -0.127545863    0.198208687   -0.067623404
 494   Q   :   -0.151567699    0.017428730   -0.176265622
 495   Q   :    0.229415535   -0.157270299    0.001325403
 496   Q   :   -0.066441953    0.137202134    0.168735007
 497   Q   :   -0.189806181   -0.040504780    0.173396890
 498   Q   :    0.146755464   -0.181824849   -0.112146738
 499   Q   :    0.047390847    0.233972175   -0.052007714
 500   Q   :    0.013048204    0.189685153    0.245312096
 501   Q   :   -0.205189750   -0.186321295   -0.033527639
 502   Q   :    0.193003378    0.002797870   -0.224737583
 503   Q   :   -0.004504807    0.249124412   -0.122285243
 504   Q   :   -0.121882992   -0.239606604   -0.119452078
 505   Q   :    0.126293181   -0.011368538    0.233985260
 506   Q   :   -0.201463841   -0.118092252   -0.147416432
 507   Q   :    0.099501209    0.280453039   -0.035174945
 508   Q   :    0.109436101   -0.155516350    0.173234935
 509   Q   :   -0.057831363    0.171822472   -0.252304731
 510   Q   :    0.009280145   -0.289263094    0.020360749
 511   Q   :    0.033638694    0.116304043    0.230982320
 512   Q   :    0.131342847   -0.066632671    0.242323025
 513   Q   :   -0.032641327    0.250843949   -0.093374959
 514   Q   :   -0.099952167   -0.186752936   -0.141061075
 515   Q   :   -0.251706621   -0.109612724   -0.098079396
 516   Q   :    0.099304942    0.250649851   -0.092750035
 517   Q   :    0.152550226   -0.140707681    0.194596588
 518   Q   :    0.202218532   -0.033951328   -0.174486364
 519   Q   :   -0.173620283   -0.253645237    0.084079402
 520   Q   :   -0.028244577    0.282448574    0.088796133
 521   Q   :   -0.006665357   -0.238182104    0.159786638
 522   Q   :    0.180424594    0.073146939   -0.152127714
 523   Q   :   -0.184114279    0.159494516   -0.007226990
 524   Q   :   -0.238228582   -0.025599582   -0.038831169
 525   Q   :    0.128637834    0.028659036    0.218677049
 526   Q   :    0.116265019    0.008331091   -0.178299518
 527   Q   :    0.033178486    0.267616775   -0.184703144
 528   Q   :   -0.249607544   -0.169139362   -0.057075312
 529   Q   :    0.214950654   -0.092306031    0.238527316
 530   Q   :    0.113352984   -0.019640594   -0.270297854
 531   Q   :   -0.264730972    0.110930232    0.068285624
 532   Q   :    0.159986979   -0.089535406    0.211623620
 533   Q   :    0.106778778   -0.271770977   -0.014615237
 534   Q   :    0.104713894    0.191522058    0.120685172
 535   Q   :   -0.210096112    0.069734098   -0.113946884
 536   Q   :    0.130146803    0.232129083    0.008285458
 537   Q   :    0.094745431   -0.220275164   -0.134665465
 538   Q   :   -0.229142504   -0.009859989    0.123695541
 539   Q   :   -0.236391335    0.188107153    0.087465956
 540   Q   :    0.230594176   -0.029531802    0.143340007
 541   Q   :    0.010811205   -0.152704887   -0.225216604
 542   Q   :   -0.030814336    0.182184886   -0.227374478
 543   Q   :    0.152593817    0.048031980    0.219094689
 544   Q   :   -0.119530234   -0.219440681   -0.005899208
 545   Q   :   -0.149648076    0.227178071    0.016996838
 546   Q   :    0.141198717   -0.081522215   -0.206271381
 547   Q   :    0.005520548   -0.140494546    0.193255652
 548   Q   :   -0.101482791   -0.246915279   -0.094349133
 549   Q   :    0.110736048    0.078236110    0.247144877
 550   Q   :   -0.009440682    0.167544667   -0.155539170
 551   Q   :    0.005249350    0.206583332    0.152201265
 552   Q   :   -0.170134085   -0.238007780    0.070115800
 553   Q   :    0.159391693    0.019690307   -0.213666353
 554   Q   :    0.236198224    0.041962849   -0.118041284
 555   Q   :   -0.143252360   -0.242069188   -0.062856313
 556   Q   :   -0.090521310    0.205419689    0.178787377
 557   Q   :    0.075625323   -0.225181412   -0.015652194
 558   Q   :   -0.029210667    0.156889863    0.206197097
 559   Q   :   -0.052755757    0.074526873   -0.184961513
 560   Q   :   -0.064187617    0.067563390   -0.287327895
 561   Q   :   -0.201973924   -0.019827403    0.208178904
 562   Q   :    0.266194285   -0.052354891    0.078360314
 563   Q   :    0.003706532    0.238533710    0.155710849
 564   Q   :   -0.064738825   -0.242097886    0.081344999
 565   Q   :    0.062185693    0.016298946   -0.248462741
 566   Q   :   -0.128184651   -0.244474081    0.137879501
 567   Q   :   -0.046205450    0.061832349   -0.247275778
 568   Q   :    0.164730746    0.167677307    0.115444581
 569   Q   :    0.031201054   -0.257369588    0.050980350
 570   Q   :    0.206382851    0.180045614   -0.077011917
 571   Q   :   -0.227131760    0.076029589    0.015140254
 572   Q   :   -0.290745973   -0.068608586    0.057018012
 573   Q   :    0.194211415   -0.057554618    0.221557395
 574   Q   :    0.097928127    0.122214085   -0.276685120
 575   Q   :   -0.251843674    0.093437028   -0.010075874
 576   Q   :    0.243234618    0.087886968   -0.098654956
 577   Q   :    0.009423265   -0.186680399    0.103218307
 578   Q   :   -0.129000637   -0.064873110   -0.225512394
 579   Q   :    0.236372587    0.131813956    0.068269603
 580   Q   :   -0.111283287   -0.076435855    0.162756921
 581   Q   :    0.211993940    0.184102591   -0.089588847
 582   Q   :    0.027835523   -0.134359719    0.211121048
 583   Q   :   -0.238832976   -0.047155454   -0.140170670
 584   Q   :    0.053720736   -0.266803392    0.006187480
 585   Q   :   -0.123219733    0.142228603   -0.188500281
 586   Q   :    0.079427561    0.129409611    0.178240945
 587   Q   :    0.265822765   -0.115237715    0.089412330
 588   Q   :   -0.033274315    0.108666169   -0.226330499
 589   Q   :   -0.227163659    0.011559292    0.149077755
 590   Q   :    0.104044780   -0.248985615    0.115080431
 591   Q   :    0.039093307    0.278763796    0.092455836
 592   Q   :   -0.148716288   -0.038655106   -0.211472153
 593   Q   :    0.053999051    0.213115771    0.172265588
 594   Q   :   -0.180809266    0.028761234   -0.202524681
 595   Q   :    0.118755148   -0.231935378    0.030093677
 596   Q   :   -0.265077650   -0.123707197   -0.043516674
 597   Q   :    0.219268933   -0.098491189   -0.123498020
 598   Q   :    0.030457663    0.222727237    0.170597046
 599   Q   :   -0.240044785   -0.113529717    0.045741346
 600   Q   :    0.129037437    0.088534226   -0.259226587
 601   Q   :    0.111501050    0.019883383    0.208935369
 602   Q   :   -0.060464238   -0.280805432   -0.131342162
 603   Q   :   -0.174820000    0.214185841    0.040220446
 604   Q   :    0.238842977    0.069590483    0.086366809
 605   Q   :   -0.171763155    0.176453890    0.104773529
 606   Q   :   -0.020979091   -0.168149023   -0.226766679
 607   Q   :    0.191056629   -0.018546675    0.124607830
 608   Q   :   -0.153727156    0.092786143    0.245539966
 609   Q   :    0.121589958    0.171365466   -0.175188878
 610   Q   :    0.030780195   -0.258308042   -0.063625793
 611   Q   :   -0.216089087    0.057472350   -0.218054130
 612   Q   :   -0.018856710   -0.210838545    0.186701559
 613   Q   :    0.247093471    0.155805709    0.029204310
 614   Q   :    0.024542475   -0.048071299   -0.330573126
 615   Q   :    0.083818349    0.294475303    0.111479297
 616   Q   :   -0.111062102   -0.248711296    0.218074785

Difference to translation invariance:
           :   -0.0006336708   -0.0004218713    0.0002906145

Difference to rotation invariance:
           :    0.0142437552   -0.0194160456    0.0044175999

Norm of the cartesian gradient     ...    6.1997637936
RMS gradient                       ...    0.1442195580
MAX gradient                       ...    0.3305731260

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

Total SCF gradient time            ...      186.296 sec

One electron gradient       ....      23.264 sec  ( 12.5%)
RI-J Coulomb gradient       ....       9.674 sec  (  5.2%)
COSX gradient               ....     116.963 sec  ( 62.8%)
XC gradient                 ....      14.473 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 759.3 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final061.orca.gbw
Electron density                                ... final061.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.086554, 20.373773 20.867837)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.45392      -1.35466       2.19823
Nuclear contribution   :     -1.23944      -5.48227     -12.79137
                        -----------------------------------------
Total Dipole Moment    :     -0.78552      -6.83693     -10.59314
                        -----------------------------------------
Magnitude (a.u.)       :     12.63231
Magnitude (Debye)      :     32.10878



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001831     0.001618     0.001364 
Rotational constants in MHz :    54.893135    48.496350    40.899790 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -11.017179     3.929918    -4.769989 
x,y,z [Debye]:   -28.003443     9.989057   -12.124348 

 

Timings for individual modules:

Sum of individual times         ...      800.178 sec (=  13.336 min)
GTO integral calculation        ...       12.521 sec (=   0.209 min)   1.6 %
SCF iterations                  ...      597.208 sec (=   9.953 min)  74.6 %
SCF Gradient evaluation         ...      190.449 sec (=   3.174 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 27 seconds 900 msec
