
                                 *****************
                                 * 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 = final039.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  12.06  11.06  12.32  #1
| 28>   H  13.07  11.45  12.52  #2
| 29>   H  12.16  9.96  12.49  #3
| 30>   C  11.58  11.25  10.92  #4
| 31>   H  11.26  12.32  10.77  #5
| 32>   H  12.46  11.02  10.33  #6
| 33>   C  10.46  10.23  10.57  #7
| 34>   H  9.64  10.22  11.24  #8
| 35>   H  10.91  9.23  10.7  #9
| 36>   C  9.88  10.34  9.18  #10
| 37>   H  8.95  9.74  9.02  #11
| 38>   H  10.64  9.94  8.42  #12
| 39>   O  9.54  11.69  8.93  #13
| 40>   H  8.7  11.82  9.44  #14
| 41>   O  11.14  11.56  13.27  #15
| 42>   H  11.32  12.53  13.35  #16
| 43>   O  10.71  6.91  11.46  #17
| 44>   H  11.6  6.99  11.78  #18
| 45>   H  10.07  7.26  12.1  #19
| 46>   O  15.42  12.18  11.22  #20
| 47>   H  15.52  11.22  11.38  #21
| 48>   H  16.3  12.52  10.89  #22
| 49>   O  14.33  12.4  8.46  #23
| 50>   H  14.9  12.12  7.72  #24
| 51>   H  14.79  12.14  9.26  #25
| 52>   O  12.46  13.93  14.71  #26
| 53>   H  12.13  14.8  14.5  #27
| 54>   H  13.32  13.84  14.33  #28
| 55>   O  7.22  12.25  10.27  #29
| 56>   H  6.39  12.11  9.79  #30
| 57>   H  7.21  13.12  10.62  #31
| 58>   O  15.31  10.47  14.85  #32
| 59>   H  15.28  9.57  14.43  #33
| 60>   H  15.15  11.06  14.14  #34
| 61>   O  13.55  8.83  8.28  #35
| 62>   H  14.11  8.93  7.49  #36
| 63>   H  12.79  8.32  8.03  #37
| 64>   O  10.24  5.32  13.81  #38
| 65>   H  10.55  5.95  14.52  #39
| 66>   H  9.61  5.98  13.43  #40
| 67>   O  9.91  14.63  9.26  #41
| 68>   H  10.59  14.87  9.91  #42
| 69>   H  10.06  13.68  8.98  #43
| 70>   O  7.58  14.48  12.18  #44
| 71>   H  8.21  14.97  12.75  #45
| 72>   H  7.23  13.8  12.79  #46
| 73>   O  8.86  11.18  14.55  #47
| 74>   H  8.33  11.09  13.73  #48
| 75>   H  9.75  11.06  14.13  #49
| 76>   O  14.84  8.96  10.91  #50
| 77>   H  14.55  8.93  9.95  #51
| 78>   H  14.19  8.33  11.24  #52
| 79>   O  11.85  11.55  5.96  #53
| 80>   H  12.55  11.59  6.53  #54
| 81>   H  11.13  11.76  6.57  #55
| 82>   O  17.49  13.53  10.21  #56
| 83>   H  17.23  14.41  10.52  #57
| 84>   H  18.41  13.36  10.48  #58
| 85>   O  13.37  7.11  12.31  #59
| 86>   H  13.58  7.28  13.24  #60
| 87>   H  13.75  6.24  12.18  #61
| 88>   O  11.43  7.12  8.52  #62
| 89>   H  11  7.18  9.37  #63
| 90>   H  10.71  6.75  7.96  #64
| 91>   O  17.49  10.1  11.81  #65
| 92>   H  17.9  9.69  10.93  #66
| 93>   H  18.15  10.79  11.98  #67
| 94>   O  15.09  13.65  13.67  #68
| 95>   H  15.22  13.34  12.76  #69
| 96>   H  15.66  14.41  13.81  #70
| 97>   O  9.16  12.33  6.13  #71
| 98>   H  9.4  13.27  5.85  #72
| 99>   H  9.01  12.32  7.08  #73
|100>   O  15.92  11.16  6.37  #74
|101>   H  16.5  11.91  6.25  #75
|102>   H  16.39  10.49  6.88  #76
|103>   O  13.86  14.99  8.66  #77
|104>   H  14.6  15.43  8.19  #78
|105>   H  14.12  14.06  8.56  #79
|106>   O  13.54  13.42  17.46  #80
|107>   H  13.87  12.5  17.52  #81
|108>   H  13.11  13.43  16.61  #82
|109>   O  7.27  10.07  12.07  #83
|110>   H  6.44  9.94  12.52  #84
|111>   H  7.17  10.66  11.38  #85
|112>   O  9.66  4.16  11.08  #86
|113>   H  10.34  4.88  11.22  #87
|114>   H  10.13  3.6  10.5  #88
|115>   O  8.43  7.61  12.92  #89
|116>   H  7.56  7.17  12.89  #90
|117>   H  8.42  8.44  12.48  #91
|118>   O  5.13  12.15  8.07  #92
|119>   H  4.27  12.46  8.35  #93
|120>   H  5.35  12.55  7.22  #94
|121>   O  11.98  16.67  13.63  #95
|122>   H  11.97  17.21  14.45  #96
|123>   H  12.69  16.97  13.04  #97
|124>   Q  0.6645  11.92$  11.48$  19.06$
|125>   Q  0.6645  12.68$  12.17$  20.15$
|126>   Q  -1.3290  11.98$  11.89$  19.74$
|127>   Q  0.6645  16.84$  5.05$  8.57$
|128>   Q  0.6645  17.7$  5.09$  9.94$
|129>   Q  -1.3290  17.29$  4.73$  9.25$
|130>   Q  0.6645  5.89$  3.35$  14.65$
|131>   Q  0.6645  6.8$  3.45$  15.81$
|132>   Q  -1.3290  6.05$  3.33$  15.46$
|133>   Q  0.6645  19.64$  12.38$  5.26$
|134>   Q  0.6645  18.92$  13.37$  6.17$
|135>   Q  -1.3290  19.45$  13.16$  5.57$
|136>   Q  0.6645  8.6$  5.61$  18.9$
|137>   Q  0.6645  8.15$  5.21$  20.35$
|138>   Q  -1.3290  8.4$  5.1$  19.56$
|139>   Q  0.6645  11.22$  5.87$  19.07$
|140>   Q  0.6645  11.82$  4.5$  19.37$
|141>   Q  -1.3290  11.74$  5.24$  18.96$
|142>   Q  0.6645  7.15$  16.91$  14.7$
|143>   Q  0.6645  6.99$  15.64$  15.52$
|144>   Q  -1.3290  7.06$  16.49$  15.42$
|145>   Q  0.6645  10.1$  15.91$  20.02$
|146>   Q  0.6645  9.82$  16.88$  18.89$
|147>   Q  -1.3290  9.72$  16.57$  19.67$
|148>   Q  0.6645  18.56$  8.72$  19.03$
|149>   Q  0.6645  19.58$  9.45$  19.69$
|150>   Q  -1.3290  19$  8.88$  19.67$
|151>   Q  0.6645  7.08$  12.86$  21.29$
|152>   Q  0.6645  8.63$  13.04$  20.93$
|153>   Q  -1.3290  7.76$  12.94$  20.75$
|154>   Q  0.6645  18.46$  13.59$  17.58$
|155>   Q  0.6645  17.24$  14.32$  18.2$
|156>   Q  -1.3290  17.95$  14.24$  17.75$
|157>   Q  0.6645  6.22$  13.15$  14.99$
|158>   Q  0.6645  7.32$  13.48$  15.9$
|159>   Q  -1.3290  6.57$  13.58$  15.64$
|160>   Q  0.6645  4.54$  10.49$  7.04$
|161>   Q  0.6645  5.34$  9.11$  6.71$
|162>   Q  -1.3290  4.66$  9.61$  7.01$
|163>   Q  0.6645  16.78$  18.33$  13.95$
|164>   Q  0.6645  18.12$  18.96$  13.55$
|165>   Q  -1.3290  17.58$  18.61$  14.08$
|166>   Q  0.6645  15.84$  18.65$  11.64$
|167>   Q  0.6645  14.45$  18.48$  12.3$
|168>   Q  -1.3290  15.28$  18.35$  12.24$
|169>   Q  0.6645  3.45$  15.56$  10.36$
|170>   Q  0.6645  2.09$  16.04$  10.23$
|171>   Q  -1.3290  2.7$  15.51$  10.08$
|172>   Q  0.6645  20.29$  16.3$  12.71$
|173>   Q  0.6645  19.73$  14.8$  12.65$
|174>   Q  -1.3290  19.87$  15.61$  12.97$
|175>   Q  0.6645  0.8$  10.12$  5.82$
|176>   Q  0.6645  0.02$  8.89$  6.01$
|177>   Q  -1.3290  0.6$  9.41$  6.23$
|178>   Q  0.6645  11.32$  2.45$  17.25$
|179>   Q  0.6645  10.93$  3.93$  17.76$
|180>   Q  -1.3290  10.82$  3.06$  17.64$
|181>   Q  0.6645  0.66$  6.16$  10.42$
|182>   Q  0.6645  2.08$  5.67$  10.68$
|183>   Q  -1.3290  1.25$  5.61$  10.5$
|184>   Q  0.6645  18.97$  7.68$  14.98$
|185>   Q  0.6645  19.04$  6.2$  15.1$
|186>   Q  -1.3290  19.35$  6.98$  14.91$
|187>   Q  0.6645  8.15$  2.71$  7.07$
|188>   Q  0.6645  7.96$  2.02$  8.51$
|189>   Q  -1.3290  8.39$  2.26$  7.78$
|190>   Q  0.6645  9.12$  10.32$  21.09$
|191>   Q  0.6645  10.54$  10.82$  20.82$
|192>   Q  -1.3290  9.89$  10.65$  21.31$
|193>   Q  0.6645  1.78$  14.22$  12.37$
|194>   Q  0.6645  0.42$  13.72$  12.63$
|195>   Q  -1.3290  1.17$  13.68$  12.27$
|196>   Q  0.6645  14.27$  19.04$  7.15$
|197>   Q  0.6645  15.16$  18.24$  6.14$
|198>   Q  -1.3290  14.99$  18.78$  6.78$
|199>   Q  0.6645  12.2$  15.77$  1.32$
|200>   Q  0.6645  11.74$  14.86$  2.47$
|201>   Q  -1.3290  11.71$  15.21$  1.67$
|202>   Q  0.6645  7.37$  8.54$  1.71$
|203>   Q  0.6645  6.01$  8.15$  1.21$
|204>   Q  -1.3290  6.62$  8.17$  1.74$
|205>   Q  0.6645  10.53$  16.59$  7.97$
|206>   Q  0.6645  11.91$  15.89$  8.09$
|207>   Q  -1.3290  11.36$  16.51$  7.83$
|208>   Q  0.6645  13.45$  2.06$  15.76$
|209>   Q  0.6645  12.62$  0.88$  15.1$
|210>   Q  -1.3290  12.92$  1.39$  15.73$
|211>   Q  0.6645  19.49$  12.38$  12.97$
|212>   Q  0.6645  20.32$  11.99$  11.72$
|213>   Q  -1.3290  19.88$  12.52$  12.24$
|214>   Q  0.6645  8.28$  5.2$  3.02$
|215>   Q  0.6645  7.51$  6.58$  2.88$
|216>   Q  -1.3290  7.77$  5.78$  2.67$
|217>   Q  0.6645  12.11$  18.85$  11.72$
|218>   Q  0.6645  13.08$  19.89$  12.3$
|219>   Q  -1.3290  12.84$  19.14$  12.05$
|220>   Q  0.6645  13.81$  10.22$  1.2$
|221>   Q  0.6645  14.06$  10.74$  2.5$
|222>   Q  -1.3290  13.58$  10.37$  1.98$
|223>   Q  0.6645  7.04$  3.44$  4.94$
|224>   Q  0.6645  6.58$  4.13$  6.22$
|225>   Q  -1.3290  7.11$  3.71$  5.72$
|226>   Q  0.6645  11.63$  3.11$  8.57$
|227>   Q  0.6645  10.12$  2.75$  8.56$
|228>   Q  -1.3290  10.89$  2.8$  8.89$
|229>   Q  0.6645  2.09$  12.78$  6.22$
|230>   Q  0.6645  2.89$  12.49$  4.88$
|231>   Q  -1.3290  2.53$  12.31$  5.63$
|232>   Q  0.6645  20.48$  10.66$  10.11$
|233>   Q  0.6645  21.98$  10.68$  10.29$
|234>   Q  -1.3290  21.21$  10.73$  10.55$
|235>   Q  0.6645  6.97$  14.77$  7.46$
|236>   Q  0.6645  8.15$  14.74$  8.48$
|237>   Q  -1.3290  7.42$  14.98$  8.13$
|238>   Q  0.6645  8.07$  17.12$  8.1$
|239>   Q  0.6645  9.09$  18.38$  8.08$
|240>   Q  -1.3290  8.63$  17.71$  7.76$
|241>   Q  0.6645  16.25$  16.49$  15.62$
|242>   Q  0.6645  16.26$  17.29$  16.92$
|243>   Q  -1.3290  15.88$  16.89$  16.28$
|244>   Q  0.6645  3.65$  7.64$  7.44$
|245>   Q  0.6645  4.01$  7.05$  6.16$
|246>   Q  -1.3290  3.66$  7$  6.92$
|247>   Q  0.6645  2.9$  12.16$  2.31$
|248>   Q  0.6645  3.88$  13.29$  2.7$
|249>   Q  -1.3290  3.48$  12.54$  2.82$
|250>   Q  0.6645  11.81$  18.83$  15.92$
|251>   Q  0.6645  10.75$  20$  16.04$
|252>   Q  -1.3290  11.24$  19.42$  15.65$
|253>   Q  0.6645  6.4$  5.21$  8.3$
|254>   Q  0.6645  5.09$  5.37$  7.55$
|255>   Q  -1.3290  5.81$  5$  7.75$
|256>   Q  0.6645  12$  10.06$  3.28$
|257>   Q  0.6645  11.34$  10.58$  4.66$
|258>   Q  -1.3290  11.4$  10.15$  3.94$
|259>   Q  0.6645  14.96$  10.33$  18$
|260>   Q  0.6645  14.64$  10.67$  16.45$
|261>   Q  -1.3290  14.51$  10.66$  17.29$
|262>   Q  0.6645  6.46$  5.75$  10.9$
|263>   Q  0.6645  7.77$  5.1$  10.44$
|264>   Q  -1.3290  7$  5.42$  10.35$
|265>   Q  0.6645  12.61$  6.9$  4.62$
|266>   Q  0.6645  11.57$  8.03$  4.64$
|267>   Q  -1.3290  11.86$  7.27$  4.77$
|268>   Q  0.6645  13.14$  15.56$  4.68$
|269>   Q  0.6645  14.22$  16.3$  3.96$
|270>   Q  -1.3290  13.59$  16.21$  4.5$
|271>   Q  0.6645  16.76$  4.96$  13.22$
|272>   Q  0.6645  15.57$  5.29$  12.29$
|273>   Q  -1.3290  16.3$  5.44$  12.7$
|274>   Q  0.6645  11.96$  20.79$  14.11$
|275>   Q  0.6645  11.96$  22$  13.06$
|276>   Q  -1.3290  12.27$  21.48$  13.67$
|277>   Q  0.6645  19.97$  11.83$  7.4$
|278>   Q  0.6645  20.48$  12.34$  8.73$
|279>   Q  -1.3290  19.92$  11.96$  8.2$
|280>   Q  0.6645  7.19$  1.09$  10.47$
|281>   Q  0.6645  5.98$  1.91$  10.17$
|282>   Q  -1.3290  6.68$  1.49$  9.97$
|283>   Q  0.6645  18.04$  16.41$  12.21$
|284>   Q  0.6645  16.78$  16.78$  11.48$
|285>   Q  -1.3290  17.49$  16.35$  11.55$
|286>   Q  0.6645  11.37$  4.1$  13.26$
|287>   Q  0.6645  11.47$  2.78$  12.42$
|288>   Q  -1.3290  11.78$  3.43$  12.9$
|289>   Q  0.6645  17.5$  12.86$  14.19$
|290>   Q  0.6645  17.64$  11.36$  14.31$
|291>   Q  -1.3290  17.94$  12.14$  14.27$
|292>   Q  0.6645  10.94$  12.12$  2.3$
|293>   Q  0.6645  10.27$  12.17$  1.02$
|294>   Q  -1.3290  10.38$  12.39$  1.81$
|295>   Q  0.6645  11.79$  18.26$  20.13$
|296>   Q  0.6645  12.09$  16.7$  19.76$
|297>   Q  -1.3290  12.24$  17.5$  20.06$
|298>   Q  0.6645  15$  4.9$  4.16$
|299>   Q  0.6645  16.04$  5.96$  4.54$
|300>   Q  -1.3290  15.63$  5.23$  4.62$
|301>   Q  0.6645  16.03$  20.93$  15.07$
|302>   Q  0.6645  16.62$  19.43$  15.5$
|303>   Q  -1.3290  16.25$  20.24$  15.58$
|304>   Q  0.6645  1.1$  5.2$  6.29$
|305>   Q  0.6645  1.25$  6.64$  6.07$
|306>   Q  -1.3290  0.82$  5.96$  6.12$
|307>   Q  0.6645  8.97$  14.1$  2.4$
|308>   Q  0.6645  8.03$  15.28$  2.94$
|309>   Q  -1.3290  8.32$  14.67$  2.39$
|310>   Q  0.6645  7.54$  14.23$  19.39$
|311>   Q  0.6645  8.06$  15.6$  19.19$
|312>   Q  -1.3290  7.65$  14.91$  18.96$
|313>   Q  0.6645  5.99$  18.16$  6.29$
|314>   Q  0.6645  7.55$  18.41$  6.3$
|315>   Q  -1.3290  6.73$  18.47$  5.99$
|316>   Q  0.6645  1.69$  4.66$  8.72$
|317>   Q  0.6645  2.5$  5.12$  7.64$
|318>   Q  -1.3290  2.19$  4.52$  8.09$
|319>   Q  0.6645  5.18$  6.78$  12.64$
|320>   Q  0.6645  5.74$  5.48$  12.92$
|321>   Q  -1.3290  5.8$  6.27$  12.78$
|322>   Q  0.6645  19.16$  9.84$  14.35$
|323>   Q  0.6645  17.79$  9.16$  13.72$
|324>   Q  -1.3290  18.38$  9.42$  14.32$
|325>   Q  0.6645  2.1$  16.48$  13.06$
|326>   Q  0.6645  2.83$  15.57$  13.96$
|327>   Q  -1.3290  2.63$  15.83$  13.23$
|328>   Q  0.6645  8.42$  9.47$  15.56$
|329>   Q  0.6645  8.39$  8.09$  14.74$
|330>   Q  -1.3290  8.53$  8.63$  15.41$
|331>   Q  0.6645  3.43$  15.6$  2.32$
|332>   Q  0.6645  4.96$  15.62$  2.39$
|333>   Q  -1.3290  4.18$  15.32$  2.57$
|334>   Q  0.6645  12.01$  13.49$  4.42$
|335>   Q  0.6645  13.44$  13.15$  3.87$
|336>   Q  -1.3290  12.73$  13.57$  3.92$
|337>   Q  0.6645  8.06$  9.87$  19.02$
|338>   Q  0.6645  7.79$  11.48$  19.37$
|339>   Q  -1.3290  7.87$  10.74$  18.91$
|340>   Q  0.6645  5.45$  17.51$  15.93$
|341>   Q  0.6645  3.79$  17.38$  16.23$
|342>   Q  -1.3290  4.57$  17.73$  16.04$
|343>   Q  0.6645  19.18$  12.28$  16.14$
|344>   Q  0.6645  20.43$  12.99$  16.5$
|345>   Q  -1.3290  19.83$  12.42$  16.61$
|346>   Q  0.6645  0.54$  7.78$  12.33$
|347>   Q  0.6645  0.81$  8.67$  11.08$
|348>   Q  -1.3290  1$  8.29$  11.81$
|349>   Q  0.6645  10.52$  15.41$  5.04$
|350>   Q  0.6645  9.11$  15.02$  4.83$
|351>   Q  -1.3290  9.88$  14.88$  4.99$
|352>   Q  0.6645  13.58$  13.14$  0.85$
|353>   Q  0.6645  14.3$  13.85$  -0.22$
|354>   Q  -1.3290  14.02$  13.16$  0.14$
|355>   Q  0.6645  16.07$  7.92$  7.82$
|356>   Q  0.6645  17.26$  8.58$  8.32$
|357>   Q  -1.3290  16.63$  8.48$  7.81$
|358>   Q  0.6645  8.56$  3.96$  14$
|359>   Q  0.6645  8.79$  3.74$  12.52$
|360>   Q  -1.3290  8.35$  3.7$  13.23$
|361>   Q  0.6645  5.14$  3.52$  11.65$
|362>   Q  0.6645  6.48$  3.55$  12.43$
|363>   Q  -1.3290  5.64$  3.57$  12.36$
|364>   Q  0.6645  11.29$  19.49$  8.47$
|365>   Q  0.6645  10.27$  19.67$  9.61$
|366>   Q  -1.3290  10.56$  19.72$  8.82$
|367>   Q  0.6645  4.9$  3.34$  9.01$
|368>   Q  0.6645  3.71$  2.94$  9.86$
|369>   Q  -1.3290  4.51$  3.16$  9.72$
|370>   Q  0.6645  16.61$  5.54$  16.31$
|371>   Q  0.6645  16.37$  5.88$  17.87$
|372>   Q  -1.3290  16.41$  6.02$  17.03$
|373>   Q  0.6645  13.79$  4.74$  10.63$
|374>   Q  0.6645  13.19$  3.97$  11.91$
|375>   Q  -1.3290  13.76$  4.39$  11.42$
|376>   Q  0.6645  11.14$  5.22$  1.46$
|377>   Q  0.6645  11.75$  3.81$  1.81$
|378>   Q  -1.3290  11.23$  4.37$  1.43$
|379>   Q  0.6645  3.33$  13.61$  15.71$
|380>   Q  0.6645  4.62$  14.59$  15.89$
|381>   Q  -1.3290  3.78$  14.36$  15.85$
|382>   Q  0.6645  8.91$  11.48$  17.6$
|383>   Q  0.6645  9.43$  11.64$  16.05$
|384>   Q  -1.3290  9.46$  11.7$  16.95$
|385>   Q  0.6645  15.38$  11.29$  4.4$
|386>   Q  0.6645  15.85$  12.32$  3.38$
|387>   Q  -1.3290  15.29$  11.84$  3.79$
|388>   Q  0.6645  7.93$  7.98$  20.44$
|389>   Q  0.6645  9.43$  8.26$  20.06$
|390>   Q  -1.3290  8.59$  8.32$  20.01$
|391>   Q  0.6645  4.96$  13.51$  17.75$
|392>   Q  0.6645  5.76$  14.43$  18.68$
|393>   Q  -1.3290  5.08$  14.01$  18.38$
|394>   Q  0.6645  2.5$  13.71$  8.99$
|395>   Q  0.6645  1.5$  12.81$  8.25$
|396>   Q  -1.3290  2.21$  12.97$  8.67$
|397>   Q  0.6645  7.68$  7.85$  6.86$
|398>   Q  0.6645  7.42$  8.95$  5.83$
|399>   Q  -1.3290  7.22$  8.26$  6.28$
|400>   Q  0.6645  16.49$  9.15$  18.63$
|401>   Q  0.6645  15.53$  8.4$  19.51$
|402>   Q  -1.3290  15.86$  9.09$  19.17$
|403>   Q  0.6645  14.61$  7.9$  1.9$
|404>   Q  0.6645  13.34$  7.22$  1.75$
|405>   Q  -1.3290  14.15$  7.31$  1.61$
|406>   Q  0.6645  21.47$  14.79$  9.46$
|407>   Q  0.6645  22.23$  13.61$  10.2$
|408>   Q  -1.3290  21.65$  13.97$  9.66$
|409>   Q  0.6645  16.13$  2.28$  9.93$
|410>   Q  0.6645  15.3$  2.97$  11.01$
|411>   Q  -1.3290  15.61$  2.3$  10.59$
|412>   Q  0.6645  5.74$  9.79$  2.54$
|413>   Q  0.6645  4.99$  11.12$  2.77$
|414>   Q  -1.3290  5.66$  10.63$  2.64$
|415>   Q  0.6645  14.75$  14.42$  18.21$
|416>   Q  0.6645  15.61$  15.72$  18.08$
|417>   Q  -1.3290  15.31$  15.02$  18.47$
|418>   Q  0.6645  15.2$  15.96$  5.76$
|419>   Q  0.6645  16.63$  15.84$  5.66$
|420>   Q  -1.3290  15.93$  15.92$  6.07$
|421>   Q  0.6645  9.54$  6.78$  6.2$
|422>   Q  0.6645  9.15$  5.5$  6.88$
|423>   Q  -1.3290  9.33$  6.3$  6.86$
|424>   Q  0.6645  3.74$  15.71$  4.58$
|425>   Q  0.6645  3.26$  17.07$  5.25$
|426>   Q  -1.3290  3.42$  16.22$  5.21$
|427>   Q  0.6645  12.84$  21.41$  10.82$
|428>   Q  0.6645  13.86$  22.52$  10.97$
|429>   Q  -1.3290  13.58$  21.7$  11.06$
|430>   Q  0.6645  15.91$  8.67$  12.51$
|431>   Q  0.6645  16.09$  7.3$  13.27$
|432>   Q  -1.3290  15.85$  8.13$  13.2$
|433>   Q  0.6645  3.94$  8.28$  4.35$
|434>   Q  0.6645  3.12$  9.28$  5.13$
|435>   Q  -1.3290  3.26$  8.73$  4.54$
|436>   Q  0.6645  13.21$  3.25$  3.78$
|437>   Q  0.6645  14.07$  3.93$  2.78$
|438>   Q  -1.3290  13.47$  3.89$  3.33$
|439>   Q  0.6645  8.94$  3.23$  16.76$
|440>   Q  0.6645  8.52$  4.65$  16.49$
|441>   Q  -1.3290  8.55$  3.84$  16.31$
|442>   Q  0.6645  11.34$  7.24$  0.36$
|443>   Q  0.6645  10.68$  7.68$  1.67$
|444>   Q  -1.3290  11.19$  7.21$  1.18$
|445>   Q  0.6645  10.07$  19.05$  12.01$
|446>   Q  0.6645  10$  17.97$  10.87$
|447>   Q  -1.3290  10.31$  18.65$  11.26$
|448>   Q  0.6645  3.02$  8.12$  12.68$
|449>   Q  0.6645  3.27$  7.64$  14.02$
|450>   Q  -1.3290  3.53$  7.93$  13.28$
|451>   Q  0.6645  4.14$  5.36$  9.74$
|452>   Q  0.6645  3.95$  6.92$  10.08$
|453>   Q  -1.3290  3.86$  6.07$  10.2$
|454>   Q  0.6645  13.64$  17.3$  16.19$
|455>   Q  0.6645  12.56$  16.76$  17.07$
|456>   Q  -1.3290  12.82$  17.21$  16.42$
|457>   Q  0.6645  9.89$  18.05$  16.97$
|458>   Q  0.6645  8.8$  17.09$  16.54$
|459>   Q  -1.3290  9.35$  17.43$  17.06$
|460>   Q  0.6645  1.7$  11.5$  12.71$
|461>   Q  0.6645  1.94$  9.93$  12.78$
|462>   Q  -1.3290  2.17$  10.79$  12.79$
|463>   Q  0.6645  11.11$  5.37$  5.45$
|464>   Q  0.6645  10.33$  4.04$  4.97$
|465>   Q  -1.3290  10.78$  4.54$  5.52$
|466>   Q  0.6645  17.22$  7.64$  5.51$
|467>   Q  0.6645  17.26$  8.36$  4.21$
|468>   Q  -1.3290  17.1$  7.71$  4.7$
|469>   Q  0.6645  2.56$  11.74$  14.49$
|470>   Q  0.6645  2.18$  11.91$  16$
|471>   Q  -1.3290  2.15$  12.08$  15.17$
|472>   Q  0.6645  10.87$  14.7$  21.62$
|473>   Q  0.6645  11.23$  13.8$  20.48$
|474>   Q  -1.3290  10.72$  14.26$  20.92$
|475>   Q  0.6645  5$  6.48$  3.84$
|476>   Q  0.6645  5.99$  6.98$  4.86$
|477>   Q  -1.3290  5.22$  6.9$  4.53$
|478>   Q  0.6645  10$  16.34$  13.7$
|479>   Q  0.6645  9.2$  15.77$  14.93$
|480>   Q  -1.3290  9.39$  15.88$  14.1$
|481>   Q  0.6645  5.49$  16.41$  8.18$
|482>   Q  0.6645  4.56$  16.23$  6.97$
|483>   Q  -1.3290  4.87$  16.61$  7.68$
|484>   Q  0.6645  15.87$  4.09$  15.04$
|485>   Q  0.6645  17.27$  3.56$  15.16$
|486>   Q  -1.3290  16.7$  4.16$  15.04$
|487>   Q  0.6645  13.5$  4.42$  8.28$
|488>   Q  0.6645  12.85$  5.9$  8.71$
|489>   Q  -1.3290  13.42$  5.18$  8.72$
|490>   Q  0.6645  12.44$  7.65$  20.36$
|491>   Q  0.6645  11.49$  8.47$  19.45$
|492>   Q  -1.3290  11.68$  7.9$  20.07$
|493>   Q  0.6645  19.25$  8.84$  9.03$
|494>   Q  0.6645  18.87$  10.37$  8.82$
|495>   Q  -1.3290  18.79$  9.56$  9.15$
|496>   Q  0.6645  6.55$  18.87$  13.31$
|497>   Q  0.6645  8.05$  18.79$  13.6$
|498>   Q  -1.3290  7.28$  18.47$  13.38$
|499>   Q  0.6645  17.36$  7.73$  16.92$
|500>   Q  0.6645  17.75$  8.95$  16.19$
|501>   Q  -1.3290  17.57$  8.53$  16.88$
|502>   Q  0.6645  4.67$  10.51$  17.71$
|503>   Q  0.6645  6.19$  10.6$  17.53$
|504>   Q  -1.3290  5.39$  10.41$  17.28$
|505>   Q  0.6645  17.81$  16.7$  9.55$
|506>   Q  0.6645  18.07$  17.72$  8.41$
|507>   Q  -1.3290  18.18$  17.01$  8.81$
|508>   Q  0.6645  13.88$  3.05$  6.81$
|509>   Q  0.6645  12.37$  3.66$  6.49$
|510>   Q  -1.3290  13.05$  3.28$  6.96$
|511>   Q  0.6645  21.38$  10.17$  13.08$
|512>   Q  0.6645  21.64$  10.41$  14.6$
|513>   Q  -1.3290  21.17$  10.26$  13.91$
|514>   Q  0.6645  9.08$  1.63$  13.94$
|515>   Q  0.6645  10.44$  2.22$  14.27$
|516>   Q  -1.3290  9.86$  1.6$  14.22$
|517>   Q  0.6645  4.64$  4.64$  1.71$
|518>   Q  0.6645  5.91$  4.97$  2.55$
|519>   Q  -1.3290  5.08$  4.96$  2.36$
|520>   Q  0.6645  5.1$  8.1$  17.34$
|521>   Q  0.6645  4.57$  6.62$  17.31$
|522>   Q  -1.3290  4.94$  7.31$  17.63$
|523>   Q  0.6645  2.08$  9.35$  9.27$
|524>   Q  0.6645  1.16$  9.68$  8.01$
|525>   Q  -1.3290  1.4$  9.67$  8.85$
|526>   Q  0.6645  14.87$  2.94$  16.87$
|527>   Q  0.6645  14.17$  4.31$  16.54$
|528>   Q  -1.3290  14.45$  3.51$  16.39$
|529>   Q  0.6645  7.32$  16.44$  5.12$
|530>   Q  0.6645  6.67$  15.15$  4.93$
|531>   Q  -1.3290  7.13$  15.79$  4.67$
|532>   Q  0.6645  7.85$  18.69$  10.3$
|533>   Q  0.6645  7.31$  19.76$  9.2$
|534>   Q  -1.3290  7.54$  19.45$  10.01$
|535>   Q  0.6645  20.55$  6.56$  13.5$
|536>   Q  0.6645  21.82$  5.83$  12.92$
|537>   Q  -1.3290  21.07$  6.25$  12.87$
|538>   Q  0.6645  4.8$  19.94$  7.57$
|539>   Q  0.6645  4.11$  18.56$  7.66$
|540>   Q  -1.3290  4.17$  19.37$  7.49$
|541>   Q  0.6645  8.91$  2.44$  3.53$
|542>   Q  0.6645  9.67$  3.55$  2.76$
|543>   Q  -1.3290  9.22$  3.24$  3.39$
|544>   Q  0.6645  12.03$  7.66$  16$
|545>   Q  0.6645  10.53$  7.94$  15.59$
|546>   Q  -1.3290  11.27$  7.51$  15.59$
|547>   Q  0.6645  5.62$  11.68$  13.76$
|548>   Q  0.6645  4.94$  12.75$  12.8$
|549>   Q  -1.3290  5.52$  12.43$  13.33$
|550>   Q  0.6645  12.26$  1.59$  6.44$
|551>   Q  0.6645  11.18$  0.57$  6.23$
|552>   Q  -1.3290  11.84$  1$  6$
|553>   Q  0.6645  6.98$  6.82$  17.54$
|554>   Q  0.6645  8.29$  7.17$  16.88$
|555>   Q  -1.3290  7.76$  6.65$  17.28$
|556>   Q  0.6645  13.04$  6.03$  17.81$
|557>   Q  0.6645  14.39$  6.44$  17.17$
|558>   Q  -1.3290  13.62$  6.13$  17.19$
|559>   Q  0.6645  5.57$  13.21$  5.06$
|560>   Q  0.6645  6.97$  12.93$  5.61$
|561>   Q  -1.3290  6.19$  13.22$  5.64$
|562>   Q  0.6645  9.2$  20.85$  13.32$
|563>   Q  0.6645  9.87$  19.75$  14.29$
|564>   Q  -1.3290  9.5$  20.09$  13.57$
|565>   Q  0.6645  17.55$  14.95$  15.72$
|566>   Q  0.6645  18.4$  15.4$  14.62$
|567>   Q  -1.3290  17.68$  15.16$  14.93$
|568>   Q  0.6645  19.45$  5.71$  11.84$
|569>   Q  0.6645  17.9$  5.76$  11.92$
|570>   Q  -1.3290  18.67$  5.81$  11.52$
|571>   Q  0.6645  12.37$  14.69$  18.39$
|572>   Q  0.6645  11$  15.19$  17.76$
|573>   Q  -1.3290  11.73$  15.27$  18.24$
|574>   Q  0.6645  4.48$  15.84$  12.23$
|575>   Q  0.6645  5.83$  15.47$  11.79$
|576>   Q  -1.3290  5.07$  15.75$  11.67$
|577>   Q  0.6645  3.03$  18.52$  10.41$
|578>   Q  0.6645  1.54$  19.02$  10.32$
|579>   Q  -1.3290  2.19$  18.46$  10.2$
|580>   Q  0.6645  12.76$  15.04$  10.22$
|581>   Q  0.6645  12.35$  15.03$  11.71$
|582>   Q  -1.3290  12.26$  15.18$  10.89$
|583>   Q  0.6645  12.22$  18.2$  7.14$
|584>   Q  0.6645  12.37$  19.4$  5.92$
|585>   Q  -1.3290  12.42$  19$  6.74$
|586>   Q  0.6645  19.46$  6.54$  9.55$
|587>   Q  0.6645  19.38$  6.65$  8.03$
|588>   Q  -1.3290  19.58$  6.9$  8.82$
|589>   Q  0.6645  10.08$  0.71$  11.54$
|590>   Q  0.6645  11$  1.21$  10.3$
|591>   Q  -1.3290  10.83$  0.91$  11.1$
|592>   Q  0.6645  6.79$  13.58$  1.47$
|593>   Q  0.6645  6.08$  12.19$  1.51$
|594>   Q  -1.3290  6.24$  12.99$  1.23$
|595>   Q  0.6645  9.1$  14.63$  17.47$
|596>   Q  0.6645  9.93$  13.63$  16.71$
|597>   Q  -1.3290  9.51$  14.36$  16.79$
|598>   Q  0.6645  7.98$  17.15$  11.77$
|599>   Q  0.6645  8.19$  16$  10.92$
|600>   Q  -1.3290  8.18$  16.81$  11.06$
|601>   Q  0.6645  15$  5.6$  7.88$
|602>   Q  0.6645  15.69$  5.39$  6.55$
|603>   Q  -1.3290  15.65$  5.67$  7.34$
|604>   Q  0.6645  3.74$  10.87$  11.78$
|605>   Q  0.6645  3.73$  11.53$  10.51$
|606>   Q  -1.3290  4.11$  11.16$  11.13$
|607>   Q  0.6645  4.16$  9.04$  8.86$
|608>   Q  0.6645  4.18$  9.36$  10.43$
|609>   Q  -1.3290  3.97$  8.91$  9.72$
|610>   Q  0.6645  10.98$  10.62$  17.46$
|611>   Q  0.6645  12.45$  10.15$  17.32$
|612>   Q  -1.3290  11.69$  10.22$  17.69$
|613>   Q  0.6645  7.26$  10.27$  4.17$
|614>   Q  0.6645  8.65$  10.73$  4.71$
|615>   Q  -1.3290  8$  10.2$  4.56$
|616>   Q  0.6645  17.07$  14.5$  7.35$
|617>   Q  0.6645  17.42$  13.35$  8.23$
|618>   Q  -1.3290  17.3$  13.7$  7.51$
|619>   Q  0.6645  21.56$  9.3$  16.93$
|620>   Q  0.6645  20.79$  10.7$  16.8$
|621>   Q  -1.3290  21.41$  10.16$  17.04$
|622>   Q  0.6645  14.47$  6.98$  21.25$
|623>   Q  0.6645  14.89$  6.04$  19.95$
|624>   Q  -1.3290  14.58$  6.72$  20.41$
|625>   Q  0.6645  9.6$  9.59$  1.3$
|626>   Q  0.6645  9.13$  9.43$  2.77$
|627>   Q  -1.3290  9.34$  9.17$  1.99$
|628>   Q  0.6645  4.98$  8.96$  14.28$
|629>   Q  0.6645  5.41$  9.82$  15.46$
|630>   Q  -1.3290  5.41$  9.58$  14.64$
|631>   Q  0.6645  10.74$  18.15$  1.93$
|632>   Q  0.6645  11.24$  17.94$  3.4$
|633>   Q  -1.3290  11.29$  18.18$  2.57$
|634>   Q  0.6645  5.25$  17.66$  10.82$
|635>   Q  0.6645  5.61$  19.14$  10.49$
|636>   Q  -1.3290  5.07$  18.5$  10.75$
|637>   Q  0.6645  9.33$  17.86$  4.4$
|638>   Q  0.6645  10.04$  17.65$  5.65$
|639>   Q  -1.3290  9.92$  17.52$  4.85$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.060000   11.060000   12.320000
  H     13.070000   11.450000   12.520000
  H     12.160000    9.960000   12.490000
  C     11.580000   11.250000   10.920000
  H     11.260000   12.320000   10.770000
  H     12.460000   11.020000   10.330000
  C     10.460000   10.230000   10.570000
  H      9.640000   10.220000   11.240000
  H     10.910000    9.230000   10.700000
  C      9.880000   10.340000    9.180000
  H      8.950000    9.740000    9.020000
  H     10.640000    9.940000    8.420000
  O      9.540000   11.690000    8.930000
  H      8.700000   11.820000    9.440000
  O     11.140000   11.560000   13.270000
  H     11.320000   12.530000   13.350000
  O     10.710000    6.910000   11.460000
  H     11.600000    6.990000   11.780000
  H     10.070000    7.260000   12.100000
  O     15.420000   12.180000   11.220000
  H     15.520000   11.220000   11.380000
  H     16.300000   12.520000   10.890000
  O     14.330000   12.400000    8.460000
  H     14.900000   12.120000    7.720000
  H     14.790000   12.140000    9.260000
  O     12.460000   13.930000   14.710000
  H     12.130000   14.800000   14.500000
  H     13.320000   13.840000   14.330000
  O      7.220000   12.250000   10.270000
  H      6.390000   12.110000    9.790000
  H      7.210000   13.120000   10.620000
  O     15.310000   10.470000   14.850000
  H     15.280000    9.570000   14.430000
  H     15.150000   11.060000   14.140000
  O     13.550000    8.830000    8.280000
  H     14.110000    8.930000    7.490000
  H     12.790000    8.320000    8.030000
  O     10.240000    5.320000   13.810000
  H     10.550000    5.950000   14.520000
  H      9.610000    5.980000   13.430000
  O      9.910000   14.630000    9.260000
  H     10.590000   14.870000    9.910000
  H     10.060000   13.680000    8.980000
  O      7.580000   14.480000   12.180000
  H      8.210000   14.970000   12.750000
  H      7.230000   13.800000   12.790000
  O      8.860000   11.180000   14.550000
  H      8.330000   11.090000   13.730000
  H      9.750000   11.060000   14.130000
  O     14.840000    8.960000   10.910000
  H     14.550000    8.930000    9.950000
  H     14.190000    8.330000   11.240000
  O     11.850000   11.550000    5.960000
  H     12.550000   11.590000    6.530000
  H     11.130000   11.760000    6.570000
  O     17.490000   13.530000   10.210000
  H     17.230000   14.410000   10.520000
  H     18.410000   13.360000   10.480000
  O     13.370000    7.110000   12.310000
  H     13.580000    7.280000   13.240000
  H     13.750000    6.240000   12.180000
  O     11.430000    7.120000    8.520000
  H     11.000000    7.180000    9.370000
  H     10.710000    6.750000    7.960000
  O     17.490000   10.100000   11.810000
  H     17.900000    9.690000   10.930000
  H     18.150000   10.790000   11.980000
  O     15.090000   13.650000   13.670000
  H     15.220000   13.340000   12.760000
  H     15.660000   14.410000   13.810000
  O      9.160000   12.330000    6.130000
  H      9.400000   13.270000    5.850000
  H      9.010000   12.320000    7.080000
  O     15.920000   11.160000    6.370000
  H     16.500000   11.910000    6.250000
  H     16.390000   10.490000    6.880000
  O     13.860000   14.990000    8.660000
  H     14.600000   15.430000    8.190000
  H     14.120000   14.060000    8.560000
  O     13.540000   13.420000   17.460000
  H     13.870000   12.500000   17.520000
  H     13.110000   13.430000   16.610000
  O      7.270000   10.070000   12.070000
  H      6.440000    9.940000   12.520000
  H      7.170000   10.660000   11.380000
  O      9.660000    4.160000   11.080000
  H     10.340000    4.880000   11.220000
  H     10.130000    3.600000   10.500000
  O      8.430000    7.610000   12.920000
  H      7.560000    7.170000   12.890000
  H      8.420000    8.440000   12.480000
  O      5.130000   12.150000    8.070000
  H      4.270000   12.460000    8.350000
  H      5.350000   12.550000    7.220000
  O     11.980000   16.670000   13.630000
  H     11.970000   17.210000   14.450000
  H     12.690000   16.970000   13.040000
  Q     11.920000   11.480000   19.060000
  Q     12.680000   12.170000   20.150000
  Q     11.980000   11.890000   19.740000
  Q     16.840000    5.050000    8.570000
  Q     17.700000    5.090000    9.940000
  Q     17.290000    4.730000    9.250000
  Q      5.890000    3.350000   14.650000
  Q      6.800000    3.450000   15.810000
  Q      6.050000    3.330000   15.460000
  Q     19.640000   12.380000    5.260000
  Q     18.920000   13.370000    6.170000
  Q     19.450000   13.160000    5.570000
  Q      8.600000    5.610000   18.900000
  Q      8.150000    5.210000   20.350000
  Q      8.400000    5.100000   19.560000
  Q     11.220000    5.870000   19.070000
  Q     11.820000    4.500000   19.370000
  Q     11.740000    5.240000   18.960000
  Q      7.150000   16.910000   14.700000
  Q      6.990000   15.640000   15.520000
  Q      7.060000   16.490000   15.420000
  Q     10.100000   15.910000   20.020000
  Q      9.820000   16.880000   18.890000
  Q      9.720000   16.570000   19.670000
  Q     18.560000    8.720000   19.030000
  Q     19.580000    9.450000   19.690000
  Q     19.000000    8.880000   19.670000
  Q      7.080000   12.860000   21.290000
  Q      8.630000   13.040000   20.930000
  Q      7.760000   12.940000   20.750000
  Q     18.460000   13.590000   17.580000
  Q     17.240000   14.320000   18.200000
  Q     17.950000   14.240000   17.750000
  Q      6.220000   13.150000   14.990000
  Q      7.320000   13.480000   15.900000
  Q      6.570000   13.580000   15.640000
  Q      4.540000   10.490000    7.040000
  Q      5.340000    9.110000    6.710000
  Q      4.660000    9.610000    7.010000
  Q     16.780000   18.330000   13.950000
  Q     18.120000   18.960000   13.550000
  Q     17.580000   18.610000   14.080000
  Q     15.840000   18.650000   11.640000
  Q     14.450000   18.480000   12.300000
  Q     15.280000   18.350000   12.240000
  Q      3.450000   15.560000   10.360000
  Q      2.090000   16.040000   10.230000
  Q      2.700000   15.510000   10.080000
  Q     20.290000   16.300000   12.710000
  Q     19.730000   14.800000   12.650000
  Q     19.870000   15.610000   12.970000
  Q      0.800000   10.120000    5.820000
  Q      0.020000    8.890000    6.010000
  Q      0.600000    9.410000    6.230000
  Q     11.320000    2.450000   17.250000
  Q     10.930000    3.930000   17.760000
  Q     10.820000    3.060000   17.640000
  Q      0.660000    6.160000   10.420000
  Q      2.080000    5.670000   10.680000
  Q      1.250000    5.610000   10.500000
  Q     18.970000    7.680000   14.980000
  Q     19.040000    6.200000   15.100000
  Q     19.350000    6.980000   14.910000
  Q      8.150000    2.710000    7.070000
  Q      7.960000    2.020000    8.510000
  Q      8.390000    2.260000    7.780000
  Q      9.120000   10.320000   21.090000
  Q     10.540000   10.820000   20.820000
  Q      9.890000   10.650000   21.310000
  Q      1.780000   14.220000   12.370000
  Q      0.420000   13.720000   12.630000
  Q      1.170000   13.680000   12.270000
  Q     14.270000   19.040000    7.150000
  Q     15.160000   18.240000    6.140000
  Q     14.990000   18.780000    6.780000
  Q     12.200000   15.770000    1.320000
  Q     11.740000   14.860000    2.470000
  Q     11.710000   15.210000    1.670000
  Q      7.370000    8.540000    1.710000
  Q      6.010000    8.150000    1.210000
  Q      6.620000    8.170000    1.740000
  Q     10.530000   16.590000    7.970000
  Q     11.910000   15.890000    8.090000
  Q     11.360000   16.510000    7.830000
  Q     13.450000    2.060000   15.760000
  Q     12.620000    0.880000   15.100000
  Q     12.920000    1.390000   15.730000
  Q     19.490000   12.380000   12.970000
  Q     20.320000   11.990000   11.720000
  Q     19.880000   12.520000   12.240000
  Q      8.280000    5.200000    3.020000
  Q      7.510000    6.580000    2.880000
  Q      7.770000    5.780000    2.670000
  Q     12.110000   18.850000   11.720000
  Q     13.080000   19.890000   12.300000
  Q     12.840000   19.140000   12.050000
  Q     13.810000   10.220000    1.200000
  Q     14.060000   10.740000    2.500000
  Q     13.580000   10.370000    1.980000
  Q      7.040000    3.440000    4.940000
  Q      6.580000    4.130000    6.220000
  Q      7.110000    3.710000    5.720000
  Q     11.630000    3.110000    8.570000
  Q     10.120000    2.750000    8.560000
  Q     10.890000    2.800000    8.890000
  Q      2.090000   12.780000    6.220000
  Q      2.890000   12.490000    4.880000
  Q      2.530000   12.310000    5.630000
  Q     20.480000   10.660000   10.110000
  Q     21.980000   10.680000   10.290000
  Q     21.210000   10.730000   10.550000
  Q      6.970000   14.770000    7.460000
  Q      8.150000   14.740000    8.480000
  Q      7.420000   14.980000    8.130000
  Q      8.070000   17.120000    8.100000
  Q      9.090000   18.380000    8.080000
  Q      8.630000   17.710000    7.760000
  Q     16.250000   16.490000   15.620000
  Q     16.260000   17.290000   16.920000
  Q     15.880000   16.890000   16.280000
  Q      3.650000    7.640000    7.440000
  Q      4.010000    7.050000    6.160000
  Q      3.660000    7.000000    6.920000
  Q      2.900000   12.160000    2.310000
  Q      3.880000   13.290000    2.700000
  Q      3.480000   12.540000    2.820000
  Q     11.810000   18.830000   15.920000
  Q     10.750000   20.000000   16.040000
  Q     11.240000   19.420000   15.650000
  Q      6.400000    5.210000    8.300000
  Q      5.090000    5.370000    7.550000
  Q      5.810000    5.000000    7.750000
  Q     12.000000   10.060000    3.280000
  Q     11.340000   10.580000    4.660000
  Q     11.400000   10.150000    3.940000
  Q     14.960000   10.330000   18.000000
  Q     14.640000   10.670000   16.450000
  Q     14.510000   10.660000   17.290000
  Q      6.460000    5.750000   10.900000
  Q      7.770000    5.100000   10.440000
  Q      7.000000    5.420000   10.350000
  Q     12.610000    6.900000    4.620000
  Q     11.570000    8.030000    4.640000
  Q     11.860000    7.270000    4.770000
  Q     13.140000   15.560000    4.680000
  Q     14.220000   16.300000    3.960000
  Q     13.590000   16.210000    4.500000
  Q     16.760000    4.960000   13.220000
  Q     15.570000    5.290000   12.290000
  Q     16.300000    5.440000   12.700000
  Q     11.960000   20.790000   14.110000
  Q     11.960000   22.000000   13.060000
  Q     12.270000   21.480000   13.670000
  Q     19.970000   11.830000    7.400000
  Q     20.480000   12.340000    8.730000
  Q     19.920000   11.960000    8.200000
  Q      7.190000    1.090000   10.470000
  Q      5.980000    1.910000   10.170000
  Q      6.680000    1.490000    9.970000
  Q     18.040000   16.410000   12.210000
  Q     16.780000   16.780000   11.480000
  Q     17.490000   16.350000   11.550000
  Q     11.370000    4.100000   13.260000
  Q     11.470000    2.780000   12.420000
  Q     11.780000    3.430000   12.900000
  Q     17.500000   12.860000   14.190000
  Q     17.640000   11.360000   14.310000
  Q     17.940000   12.140000   14.270000
  Q     10.940000   12.120000    2.300000
  Q     10.270000   12.170000    1.020000
  Q     10.380000   12.390000    1.810000
  Q     11.790000   18.260000   20.130000
  Q     12.090000   16.700000   19.760000
  Q     12.240000   17.500000   20.060000
  Q     15.000000    4.900000    4.160000
  Q     16.040000    5.960000    4.540000
  Q     15.630000    5.230000    4.620000
  Q     16.030000   20.930000   15.070000
  Q     16.620000   19.430000   15.500000
  Q     16.250000   20.240000   15.580000
  Q      1.100000    5.200000    6.290000
  Q      1.250000    6.640000    6.070000
  Q      0.820000    5.960000    6.120000
  Q      8.970000   14.100000    2.400000
  Q      8.030000   15.280000    2.940000
  Q      8.320000   14.670000    2.390000
  Q      7.540000   14.230000   19.390000
  Q      8.060000   15.600000   19.190000
  Q      7.650000   14.910000   18.960000
  Q      5.990000   18.160000    6.290000
  Q      7.550000   18.410000    6.300000
  Q      6.730000   18.470000    5.990000
  Q      1.690000    4.660000    8.720000
  Q      2.500000    5.120000    7.640000
  Q      2.190000    4.520000    8.090000
  Q      5.180000    6.780000   12.640000
  Q      5.740000    5.480000   12.920000
  Q      5.800000    6.270000   12.780000
  Q     19.160000    9.840000   14.350000
  Q     17.790000    9.160000   13.720000
  Q     18.380000    9.420000   14.320000
  Q      2.100000   16.480000   13.060000
  Q      2.830000   15.570000   13.960000
  Q      2.630000   15.830000   13.230000
  Q      8.420000    9.470000   15.560000
  Q      8.390000    8.090000   14.740000
  Q      8.530000    8.630000   15.410000
  Q      3.430000   15.600000    2.320000
  Q      4.960000   15.620000    2.390000
  Q      4.180000   15.320000    2.570000
  Q     12.010000   13.490000    4.420000
  Q     13.440000   13.150000    3.870000
  Q     12.730000   13.570000    3.920000
  Q      8.060000    9.870000   19.020000
  Q      7.790000   11.480000   19.370000
  Q      7.870000   10.740000   18.910000
  Q      5.450000   17.510000   15.930000
  Q      3.790000   17.380000   16.230000
  Q      4.570000   17.730000   16.040000
  Q     19.180000   12.280000   16.140000
  Q     20.430000   12.990000   16.500000
  Q     19.830000   12.420000   16.610000
  Q      0.540000    7.780000   12.330000
  Q      0.810000    8.670000   11.080000
  Q      1.000000    8.290000   11.810000
  Q     10.520000   15.410000    5.040000
  Q      9.110000   15.020000    4.830000
  Q      9.880000   14.880000    4.990000
  Q     13.580000   13.140000    0.850000
  Q     14.300000   13.850000   -0.220000
  Q     14.020000   13.160000    0.140000
  Q     16.070000    7.920000    7.820000
  Q     17.260000    8.580000    8.320000
  Q     16.630000    8.480000    7.810000
  Q      8.560000    3.960000   14.000000
  Q      8.790000    3.740000   12.520000
  Q      8.350000    3.700000   13.230000
  Q      5.140000    3.520000   11.650000
  Q      6.480000    3.550000   12.430000
  Q      5.640000    3.570000   12.360000
  Q     11.290000   19.490000    8.470000
  Q     10.270000   19.670000    9.610000
  Q     10.560000   19.720000    8.820000
  Q      4.900000    3.340000    9.010000
  Q      3.710000    2.940000    9.860000
  Q      4.510000    3.160000    9.720000
  Q     16.610000    5.540000   16.310000
  Q     16.370000    5.880000   17.870000
  Q     16.410000    6.020000   17.030000
  Q     13.790000    4.740000   10.630000
  Q     13.190000    3.970000   11.910000
  Q     13.760000    4.390000   11.420000
  Q     11.140000    5.220000    1.460000
  Q     11.750000    3.810000    1.810000
  Q     11.230000    4.370000    1.430000
  Q      3.330000   13.610000   15.710000
  Q      4.620000   14.590000   15.890000
  Q      3.780000   14.360000   15.850000
  Q      8.910000   11.480000   17.600000
  Q      9.430000   11.640000   16.050000
  Q      9.460000   11.700000   16.950000
  Q     15.380000   11.290000    4.400000
  Q     15.850000   12.320000    3.380000
  Q     15.290000   11.840000    3.790000
  Q      7.930000    7.980000   20.440000
  Q      9.430000    8.260000   20.060000
  Q      8.590000    8.320000   20.010000
  Q      4.960000   13.510000   17.750000
  Q      5.760000   14.430000   18.680000
  Q      5.080000   14.010000   18.380000
  Q      2.500000   13.710000    8.990000
  Q      1.500000   12.810000    8.250000
  Q      2.210000   12.970000    8.670000
  Q      7.680000    7.850000    6.860000
  Q      7.420000    8.950000    5.830000
  Q      7.220000    8.260000    6.280000
  Q     16.490000    9.150000   18.630000
  Q     15.530000    8.400000   19.510000
  Q     15.860000    9.090000   19.170000
  Q     14.610000    7.900000    1.900000
  Q     13.340000    7.220000    1.750000
  Q     14.150000    7.310000    1.610000
  Q     21.470000   14.790000    9.460000
  Q     22.230000   13.610000   10.200000
  Q     21.650000   13.970000    9.660000
  Q     16.130000    2.280000    9.930000
  Q     15.300000    2.970000   11.010000
  Q     15.610000    2.300000   10.590000
  Q      5.740000    9.790000    2.540000
  Q      4.990000   11.120000    2.770000
  Q      5.660000   10.630000    2.640000
  Q     14.750000   14.420000   18.210000
  Q     15.610000   15.720000   18.080000
  Q     15.310000   15.020000   18.470000
  Q     15.200000   15.960000    5.760000
  Q     16.630000   15.840000    5.660000
  Q     15.930000   15.920000    6.070000
  Q      9.540000    6.780000    6.200000
  Q      9.150000    5.500000    6.880000
  Q      9.330000    6.300000    6.860000
  Q      3.740000   15.710000    4.580000
  Q      3.260000   17.070000    5.250000
  Q      3.420000   16.220000    5.210000
  Q     12.840000   21.410000   10.820000
  Q     13.860000   22.520000   10.970000
  Q     13.580000   21.700000   11.060000
  Q     15.910000    8.670000   12.510000
  Q     16.090000    7.300000   13.270000
  Q     15.850000    8.130000   13.200000
  Q      3.940000    8.280000    4.350000
  Q      3.120000    9.280000    5.130000
  Q      3.260000    8.730000    4.540000
  Q     13.210000    3.250000    3.780000
  Q     14.070000    3.930000    2.780000
  Q     13.470000    3.890000    3.330000
  Q      8.940000    3.230000   16.760000
  Q      8.520000    4.650000   16.490000
  Q      8.550000    3.840000   16.310000
  Q     11.340000    7.240000    0.360000
  Q     10.680000    7.680000    1.670000
  Q     11.190000    7.210000    1.180000
  Q     10.070000   19.050000   12.010000
  Q     10.000000   17.970000   10.870000
  Q     10.310000   18.650000   11.260000
  Q      3.020000    8.120000   12.680000
  Q      3.270000    7.640000   14.020000
  Q      3.530000    7.930000   13.280000
  Q      4.140000    5.360000    9.740000
  Q      3.950000    6.920000   10.080000
  Q      3.860000    6.070000   10.200000
  Q     13.640000   17.300000   16.190000
  Q     12.560000   16.760000   17.070000
  Q     12.820000   17.210000   16.420000
  Q      9.890000   18.050000   16.970000
  Q      8.800000   17.090000   16.540000
  Q      9.350000   17.430000   17.060000
  Q      1.700000   11.500000   12.710000
  Q      1.940000    9.930000   12.780000
  Q      2.170000   10.790000   12.790000
  Q     11.110000    5.370000    5.450000
  Q     10.330000    4.040000    4.970000
  Q     10.780000    4.540000    5.520000
  Q     17.220000    7.640000    5.510000
  Q     17.260000    8.360000    4.210000
  Q     17.100000    7.710000    4.700000
  Q      2.560000   11.740000   14.490000
  Q      2.180000   11.910000   16.000000
  Q      2.150000   12.080000   15.170000
  Q     10.870000   14.700000   21.620000
  Q     11.230000   13.800000   20.480000
  Q     10.720000   14.260000   20.920000
  Q      5.000000    6.480000    3.840000
  Q      5.990000    6.980000    4.860000
  Q      5.220000    6.900000    4.530000
  Q     10.000000   16.340000   13.700000
  Q      9.200000   15.770000   14.930000
  Q      9.390000   15.880000   14.100000
  Q      5.490000   16.410000    8.180000
  Q      4.560000   16.230000    6.970000
  Q      4.870000   16.610000    7.680000
  Q     15.870000    4.090000   15.040000
  Q     17.270000    3.560000   15.160000
  Q     16.700000    4.160000   15.040000
  Q     13.500000    4.420000    8.280000
  Q     12.850000    5.900000    8.710000
  Q     13.420000    5.180000    8.720000
  Q     12.440000    7.650000   20.360000
  Q     11.490000    8.470000   19.450000
  Q     11.680000    7.900000   20.070000
  Q     19.250000    8.840000    9.030000
  Q     18.870000   10.370000    8.820000
  Q     18.790000    9.560000    9.150000
  Q      6.550000   18.870000   13.310000
  Q      8.050000   18.790000   13.600000
  Q      7.280000   18.470000   13.380000
  Q     17.360000    7.730000   16.920000
  Q     17.750000    8.950000   16.190000
  Q     17.570000    8.530000   16.880000
  Q      4.670000   10.510000   17.710000
  Q      6.190000   10.600000   17.530000
  Q      5.390000   10.410000   17.280000
  Q     17.810000   16.700000    9.550000
  Q     18.070000   17.720000    8.410000
  Q     18.180000   17.010000    8.810000
  Q     13.880000    3.050000    6.810000
  Q     12.370000    3.660000    6.490000
  Q     13.050000    3.280000    6.960000
  Q     21.380000   10.170000   13.080000
  Q     21.640000   10.410000   14.600000
  Q     21.170000   10.260000   13.910000
  Q      9.080000    1.630000   13.940000
  Q     10.440000    2.220000   14.270000
  Q      9.860000    1.600000   14.220000
  Q      4.640000    4.640000    1.710000
  Q      5.910000    4.970000    2.550000
  Q      5.080000    4.960000    2.360000
  Q      5.100000    8.100000   17.340000
  Q      4.570000    6.620000   17.310000
  Q      4.940000    7.310000   17.630000
  Q      2.080000    9.350000    9.270000
  Q      1.160000    9.680000    8.010000
  Q      1.400000    9.670000    8.850000
  Q     14.870000    2.940000   16.870000
  Q     14.170000    4.310000   16.540000
  Q     14.450000    3.510000   16.390000
  Q      7.320000   16.440000    5.120000
  Q      6.670000   15.150000    4.930000
  Q      7.130000   15.790000    4.670000
  Q      7.850000   18.690000   10.300000
  Q      7.310000   19.760000    9.200000
  Q      7.540000   19.450000   10.010000
  Q     20.550000    6.560000   13.500000
  Q     21.820000    5.830000   12.920000
  Q     21.070000    6.250000   12.870000
  Q      4.800000   19.940000    7.570000
  Q      4.110000   18.560000    7.660000
  Q      4.170000   19.370000    7.490000
  Q      8.910000    2.440000    3.530000
  Q      9.670000    3.550000    2.760000
  Q      9.220000    3.240000    3.390000
  Q     12.030000    7.660000   16.000000
  Q     10.530000    7.940000   15.590000
  Q     11.270000    7.510000   15.590000
  Q      5.620000   11.680000   13.760000
  Q      4.940000   12.750000   12.800000
  Q      5.520000   12.430000   13.330000
  Q     12.260000    1.590000    6.440000
  Q     11.180000    0.570000    6.230000
  Q     11.840000    1.000000    6.000000
  Q      6.980000    6.820000   17.540000
  Q      8.290000    7.170000   16.880000
  Q      7.760000    6.650000   17.280000
  Q     13.040000    6.030000   17.810000
  Q     14.390000    6.440000   17.170000
  Q     13.620000    6.130000   17.190000
  Q      5.570000   13.210000    5.060000
  Q      6.970000   12.930000    5.610000
  Q      6.190000   13.220000    5.640000
  Q      9.200000   20.850000   13.320000
  Q      9.870000   19.750000   14.290000
  Q      9.500000   20.090000   13.570000
  Q     17.550000   14.950000   15.720000
  Q     18.400000   15.400000   14.620000
  Q     17.680000   15.160000   14.930000
  Q     19.450000    5.710000   11.840000
  Q     17.900000    5.760000   11.920000
  Q     18.670000    5.810000   11.520000
  Q     12.370000   14.690000   18.390000
  Q     11.000000   15.190000   17.760000
  Q     11.730000   15.270000   18.240000
  Q      4.480000   15.840000   12.230000
  Q      5.830000   15.470000   11.790000
  Q      5.070000   15.750000   11.670000
  Q      3.030000   18.520000   10.410000
  Q      1.540000   19.020000   10.320000
  Q      2.190000   18.460000   10.200000
  Q     12.760000   15.040000   10.220000
  Q     12.350000   15.030000   11.710000
  Q     12.260000   15.180000   10.890000
  Q     12.220000   18.200000    7.140000
  Q     12.370000   19.400000    5.920000
  Q     12.420000   19.000000    6.740000
  Q     19.460000    6.540000    9.550000
  Q     19.380000    6.650000    8.030000
  Q     19.580000    6.900000    8.820000
  Q     10.080000    0.710000   11.540000
  Q     11.000000    1.210000   10.300000
  Q     10.830000    0.910000   11.100000
  Q      6.790000   13.580000    1.470000
  Q      6.080000   12.190000    1.510000
  Q      6.240000   12.990000    1.230000
  Q      9.100000   14.630000   17.470000
  Q      9.930000   13.630000   16.710000
  Q      9.510000   14.360000   16.790000
  Q      7.980000   17.150000   11.770000
  Q      8.190000   16.000000   10.920000
  Q      8.180000   16.810000   11.060000
  Q     15.000000    5.600000    7.880000
  Q     15.690000    5.390000    6.550000
  Q     15.650000    5.670000    7.340000
  Q      3.740000   10.870000   11.780000
  Q      3.730000   11.530000   10.510000
  Q      4.110000   11.160000   11.130000
  Q      4.160000    9.040000    8.860000
  Q      4.180000    9.360000   10.430000
  Q      3.970000    8.910000    9.720000
  Q     10.980000   10.620000   17.460000
  Q     12.450000   10.150000   17.320000
  Q     11.690000   10.220000   17.690000
  Q      7.260000   10.270000    4.170000
  Q      8.650000   10.730000    4.710000
  Q      8.000000   10.200000    4.560000
  Q     17.070000   14.500000    7.350000
  Q     17.420000   13.350000    8.230000
  Q     17.300000   13.700000    7.510000
  Q     21.560000    9.300000   16.930000
  Q     20.790000   10.700000   16.800000
  Q     21.410000   10.160000   17.040000
  Q     14.470000    6.980000   21.250000
  Q     14.890000    6.040000   19.950000
  Q     14.580000    6.720000   20.410000
  Q      9.600000    9.590000    1.300000
  Q      9.130000    9.430000    2.770000
  Q      9.340000    9.170000    1.990000
  Q      4.980000    8.960000   14.280000
  Q      5.410000    9.820000   15.460000
  Q      5.410000    9.580000   14.640000
  Q     10.740000   18.150000    1.930000
  Q     11.240000   17.940000    3.400000
  Q     11.290000   18.180000    2.570000
  Q      5.250000   17.660000   10.820000
  Q      5.610000   19.140000   10.490000
  Q      5.070000   18.500000   10.750000
  Q      9.330000   17.860000    4.400000
  Q     10.040000   17.650000    5.650000
  Q      9.920000   17.520000    4.850000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.790097   20.900371   23.281426
   1 H     1.0000    0     1.008   24.698721   21.637364   23.659371
   2 H     1.0000    0     1.008   22.979070   18.821672   23.602679
   3 C     6.0000    0    12.011   21.883029   21.259419   20.635809
   4 H     1.0000    0     1.008   21.278316   23.281426   20.352350
   5 H     1.0000    0     1.008   23.545988   20.824782   19.520871
   6 C     6.0000    0    12.011   19.766535   19.331898   19.974405
   7 H     1.0000    0     1.008   18.216960   19.313001   21.240522
   8 H     1.0000    0     1.008   20.616912   17.442172   20.220070
   9 C     6.0000    0    12.011   18.670494   19.539768   17.347686
  10 H     1.0000    0     1.008   16.913049   18.405933   17.045330
  11 H     1.0000    0     1.008   20.106686   18.783878   15.911494
  12 O     8.0000    0    15.999   18.027987   22.090899   16.875254
  13 H     1.0000    0     1.008   16.440617   22.336563   17.839015
  14 O     8.0000    0    15.999   21.051549   21.845234   25.076666
  15 H     1.0000    0     1.008   21.391700   23.678268   25.227844
  16 O     8.0000    0    15.999   20.238967   13.058008   21.656261
  17 H     1.0000    0     1.008   21.920823   13.209186   22.260974
  18 H     1.0000    0     1.008   19.029542   13.719412   22.865686
  19 O     8.0000    0    15.999   29.139577   23.016864   21.202727
  20 H     1.0000    0     1.008   29.328550   21.202727   21.505083
  21 H     1.0000    0     1.008   30.802536   23.659371   20.579118
  22 O     8.0000    0    15.999   27.079775   23.432604   15.987083
  23 H     1.0000    0     1.008   28.156919   22.903481   14.588686
  24 H     1.0000    0     1.008   27.949050   22.941275   17.498864
  25 O     8.0000    0    15.999   23.545988   26.323885   27.797871
  26 H     1.0000    0     1.008   22.922378   27.967947   27.401029
  27 H     1.0000    0     1.008   25.171152   26.153810   27.079775
  28 O     8.0000    0    15.999   13.643823   23.149145   19.407487
  29 H     1.0000    0     1.008   12.075350   22.884583   18.500419
  30 H     1.0000    0     1.008   13.624925   24.793207   20.068892
  31 O     8.0000    0    15.999   28.931707   19.785433   28.062433
  32 H     1.0000    0     1.008   28.875015   18.084679   27.268748
  33 H     1.0000    0     1.008   28.629351   20.900371   26.720728
  34 O     8.0000    0    15.999   25.605789   16.686282   15.646932
  35 H     1.0000    0     1.008   26.664036   16.875254   14.154049
  36 H     1.0000    0     1.008   24.169597   15.722521   15.174501
  37 O     8.0000    0    15.999   19.350796   10.053343   26.097118
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  39 H     1.0000    0     1.008   18.160268   11.300562   25.379022
  40 O     8.0000    0    15.999   18.727186   27.646693   17.498864
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  46 O     8.0000    0    15.999   16.742974   21.127138   27.495515
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  52 O     8.0000    0    15.999   22.393255   21.826337   11.262768
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  57 H     1.0000    0     1.008   34.789858   25.246741   19.804330
  58 O     8.0000    0    15.999   25.265638   13.435953   23.262529
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  61 O     8.0000    0    15.999   21.599570   13.454850   16.100467
  62 H     1.0000    0     1.008   20.786987   13.568234   17.706734
  63 H     1.0000    0     1.008   20.238967   12.755651   15.042220
  64 O     8.0000    0    15.999   33.051310   19.086234   22.317666
  65 H     1.0000    0     1.008   33.826098   18.311446   20.654707
  66 H     1.0000    0     1.008   34.298529   20.390145   22.638919
  67 O     8.0000    0    15.999   28.515967   25.794762   25.832556
  68 H     1.0000    0     1.008   28.761632   25.208947   24.112905
  69 H     1.0000    0     1.008   29.593111   27.230954   26.097118
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  73 O     8.0000    0    15.999   30.084440   21.089344   12.037555
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  76 O     8.0000    0    15.999   26.191604   28.326995   16.365028
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 518 Q     0.6645    0     0.000   19.898816   15.004426   29.460830
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 520 Q     0.6645    0     0.000   10.620261   22.072001   26.002632
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 522 Q    -1.3290    0     0.000   10.431288   23.489296   25.190049
 523 Q     0.6645    0     0.000   23.168042    3.004665   12.169836
 524 Q     0.6645    0     0.000   21.127138    1.077144   11.772994
 525 Q    -1.3290    0     0.000   22.374357    1.889726   11.338357
 526 Q     0.6645    0     0.000   13.190288   12.887932   33.145796
 527 Q     0.6645    0     0.000   15.665830   13.549336   31.898577
 528 Q    -1.3290    0     0.000   14.664275   12.566679   32.654468
 529 Q     0.6645    0     0.000   24.642029   11.395049   33.656022
 530 Q     0.6645    0     0.000   27.193159   12.169836   32.446598
 531 Q    -1.3290    0     0.000   25.738070   11.584021   32.484392
 532 Q     0.6645    0     0.000   10.525775   24.963282    9.562014
 533 Q     0.6645    0     0.000   13.171391   24.434159   10.601364
 534 Q    -1.3290    0     0.000   11.697405   24.982179   10.658055
 535 Q     0.6645    0     0.000   17.385480   39.400790   25.171152
 536 Q     0.6645    0     0.000   18.651597   37.322091   27.004186
 537 Q    -1.3290    0     0.000   17.952398   37.964598   25.643584
 538 Q     0.6645    0     0.000   33.164694   28.251406   29.706495
 539 Q     0.6645    0     0.000   34.770961   29.101782   27.627796
 540 Q    -1.3290    0     0.000   33.410358   28.648248   28.213611
 541 Q     0.6645    0     0.000   36.755173   10.790336   22.374357
 542 Q     0.6645    0     0.000   33.826098   10.884823   22.525536
 543 Q    -1.3290    0     0.000   35.281187   10.979309   21.769645
 544 Q     0.6645    0     0.000   23.375912   27.760077   34.752064
 545 Q     0.6645    0     0.000   20.786987   28.704940   33.561536
 546 Q    -1.3290    0     0.000   22.166488   28.856118   34.468605
 547 Q     0.6645    0     0.000    8.465973   29.933262   23.111351
 548 Q     0.6645    0     0.000   11.017103   29.234063   22.279871
 549 Q    -1.3290    0     0.000    9.580911   29.763187   22.053104
 550 Q     0.6645    0     0.000    5.725870   34.997728   19.672049
 551 Q     0.6645    0     0.000    2.910178   35.942591   19.501974
 552 Q    -1.3290    0     0.000    4.138500   34.884344   19.275207
 553 Q     0.6645    0     0.000   24.112905   28.421481   19.313001
 554 Q     0.6645    0     0.000   23.338118   28.402584   22.128693
 555 Q    -1.3290    0     0.000   23.168042   28.686043   20.579118
 556 Q     0.6645    0     0.000   23.092453   34.393016   13.492645
 557 Q     0.6645    0     0.000   23.375912   36.660687   11.187179
 558 Q    -1.3290    0     0.000   23.470399   35.904797   12.736754
 559 Q     0.6645    0     0.000   36.774071   12.358809   18.046885
 560 Q     0.6645    0     0.000   36.622892   12.566679   15.174501
 561 Q    -1.3290    0     0.000   37.000838   13.039110   16.667385
 562 Q     0.6645    0     0.000   19.048439    1.341706   21.807440
 563 Q     0.6645    0     0.000   20.786987    2.286569   19.464179
 564 Q    -1.3290    0     0.000   20.465734    1.719651   20.975960
 565 Q     0.6645    0     0.000   12.831240   25.662481    2.777897
 566 Q     0.6645    0     0.000   11.489535   23.035762    2.853486
 567 Q    -1.3290    0     0.000   11.791891   24.547542    2.324363
 568 Q     0.6645    0     0.000   17.196508   27.646693   33.013516
 569 Q     0.6645    0     0.000   18.764981   25.756967   31.577324
 570 Q    -1.3290    0     0.000   17.971296   27.136467   31.728502
 571 Q     0.6645    0     0.000   15.080015   32.408803   22.242077
 572 Q     0.6645    0     0.000   15.476857   30.235618   20.635809
 573 Q    -1.3290    0     0.000   15.457960   31.766296   20.900371
 574 Q     0.6645    0     0.000   28.345892   10.582466   14.891042
 575 Q     0.6645    0     0.000   29.649803   10.185624   12.377706
 576 Q    -1.3290    0     0.000   29.574214   10.714747   13.870590
 577 Q     0.6645    0     0.000    7.067576   20.541323   22.260974
 578 Q     0.6645    0     0.000    7.048678   21.788542   19.861022
 579 Q    -1.3290    0     0.000    7.766774   21.089344   21.032652
 580 Q     0.6645    0     0.000    7.861261   17.083124   16.742974
 581 Q     0.6645    0     0.000    7.899055   17.687837   19.709844
 582 Q    -1.3290    0     0.000    7.502213   16.837460   18.368138
 583 Q     0.6645    0     0.000   20.749193   20.068892   32.994618
 584 Q     0.6645    0     0.000   23.527090   19.180720   32.730057
 585 Q    -1.3290    0     0.000   22.090899   19.313001   33.429255
 586 Q     0.6645    0     0.000   13.719412   19.407487    7.880158
 587 Q     0.6645    0     0.000   16.346131   20.276761    8.900610
 588 Q    -1.3290    0     0.000   15.117809   19.275207    8.617151
 589 Q     0.6645    0     0.000   32.257625   27.401029   13.889487
 590 Q     0.6645    0     0.000   32.919029   25.227844   15.552446
 591 Q    -1.3290    0     0.000   32.692262   25.889248   14.191843
 592 Q     0.6645    0     0.000   40.742495   17.574453   31.993063
 593 Q     0.6645    0     0.000   39.287406   20.220070   31.747399
 594 Q    -1.3290    0     0.000   40.459037   19.199618   32.200933
 595 Q     0.6645    0     0.000   27.344337   13.190288   40.156680
 596 Q     0.6645    0     0.000   28.138022   11.413946   37.700036
 597 Q    -1.3290    0     0.000   27.552207   12.698960   38.569310
 598 Q     0.6645    0     0.000   18.141371   18.122474    2.456644
 599 Q     0.6645    0     0.000   17.253200   17.820117    5.234541
 600 Q    -1.3290    0     0.000   17.650042   17.328789    3.760555
 601 Q     0.6645    0     0.000    9.410836   16.931946   26.985289
 602 Q     0.6645    0     0.000   10.223418   18.557111   29.215166
 603 Q    -1.3290    0     0.000   10.223418   18.103576   27.665591
 604 Q     0.6645    0     0.000   20.295659   34.298529    3.647171
 605 Q     0.6645    0     0.000   21.240522   33.901687    6.425069
 606 Q    -1.3290    0     0.000   21.335008   34.355221    4.856596
 607 Q     0.6645    0     0.000    9.921062   33.372564   20.446837
 608 Q     0.6645    0     0.000   10.601364   36.169358   19.823227
 609 Q    -1.3290    0     0.000    9.580911   34.959933   20.314556
 610 Q     0.6645    0     0.000   17.631145   33.750509    8.314795
 611 Q     0.6645    0     0.000   18.972850   33.353666   10.676953
 612 Q    -1.3290    0     0.000   18.746083   33.108002    9.165172

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.100999545867     0.00000000     0.00000000
 H      1   2   0     1.117541945522   103.82423018     0.00000000
 C      1   2   3     1.492146105447   114.86157119   243.19556309
 H      4   1   2     1.126854027814   109.70353379   283.08679725
 H      4   1   2     1.084158659976   102.85433614    41.34181082
 C      4   1   2     1.554766863552   111.06371799   157.63352682
 H      7   4   1     1.058961755683   114.93416464    54.01137935
 H      7   4   1     1.104264461078   105.90508695   300.48930514
 C      7   4   1     1.510165553838   115.85413421   179.13387527
 H     10   7   4     1.118257573191   114.33177457   191.45884685
 H     10   7   4     1.146821694947   109.27144235    73.35636315
 O     10   7   4     1.414425678500   108.93705790   310.67061578
 H     13  10   7     0.991261822124   103.76466848   283.58303603
 O      1   2   3     1.413824600154   110.46306984   115.22029432
 H     15   1   2     0.989797959182   106.41242725    45.72276156
 O      9   7   4     2.449489742783   149.42465413   139.93601583
 H     17   9   7     0.949157521173    87.03155158   219.83839925
 H     17   9   7     0.970412283517    85.23152913   331.66190910
 O      2   1   3     2.783055874394   141.50530180    96.33288489
 H     20   2   1     0.978365984691    75.67264927   272.89164358
 H     20   2   1     0.999449848667   170.73017825   162.81636009
 O     20   2   1     2.975583976298    98.24165645    16.53647437
 H     23  20   2     0.975141015443   117.93906992   216.19703269
 H     23  20   2     0.958749185137    14.12375886   249.83541663
 O     16  15   1     2.260353954583   138.35974681   262.42836397
 H     26  16  15     0.953886785735   104.94923794   194.91863605
 H     26  16  15     0.944510455209    99.09847586    83.12888140
 O     14  13  10     1.750485646899   173.03919250   179.54066910
 H     29  14  13     0.968968523741   116.99078708    90.82424341
 H     29  14  13     0.937816613203   114.44728264   322.98642681
 O      2   1   3     3.377410250473   129.12015317   322.87480057
 H     32   2   1     0.993629709701    87.20230261    59.39373332
 H     32   2   1     0.936909814230    35.03680470   179.18267423
 O     12  10   7     3.117659378444   140.57902031   356.10031690
 H     35  12  10     0.973498844375   122.46587998   209.02141927
 H     35  12  10     0.948788701450    57.01252309   118.21905937
 O     19  17   9     2.591640407155    97.00237598   201.78186427
 H     38  19  17     0.998548947223    90.98749497   119.56389356
 H     38  19  17     0.988382517045    37.31220968   212.99241469
 O     13  10   7     2.981509684707   153.09637747    30.93538608
 H     41  13  10     0.970824391947   113.87853762   354.34411157
 H     41  13  10     1.001698557451    18.64088335    71.12321262
 O     31  29  14     2.102403386603   151.06237444   270.03257995
 H     44  31  29     0.980765007532   150.16642268    69.16000760
 H     44  31  29     0.978263768112    87.13778861   318.98152146
 O     15   1   2     2.642196056314   146.73791579   205.90886799
 H     47  15   1     0.980510071340    94.27233573   303.88762078
 H     47  15   1     0.991413132856    15.74670121    44.13468382
 O     21  20   2     2.406428889454   149.39504603    68.50781169
 H     50  21  20     1.003294572895   107.25603242    32.07040775
 H     50  21  20     0.963483263996   137.54694020   271.06527242
 O     12  10   7     3.179276647289   126.04075616   237.62384255
 H     53  12  10     0.903603895521    80.16314179   103.08846075
 H     53  12  10     0.966747123089    48.57214565   350.61890217
 O     22  20  21     1.702527532817   161.64284916   167.32890790
 H     56  22  20     0.968555625661   102.91647616    37.01498914
 H     56  22  20     0.973755616158   116.49122843   156.03575215
 O     52  50  21     1.818158408940   160.83726486   284.17738698
 H     59  52  50     0.968452373635   110.46022495    31.45577053
 H     59  52  50     0.958227530391   110.51985243   279.63244894
 O     37  35  12     1.878749584165   148.69975571   269.31090655
 H     62  37  35     0.954463199919   121.21402187    37.94579167
 H     62  37  35     0.984327181378   128.40429941   179.19500213
 O     21  20   2     2.306555874025   126.45862554   212.96759289
 H     65  21  20     1.053850084215   111.43976782   264.80826848
 H     65  21  20     0.969845348496   105.57143365    11.43263208
 O     28  26  16     1.898578415552   176.61578143   225.03592288
 H     68  28  26     0.970103087306   118.88160936   157.35753603
 H     68  28  26     0.960260381355   115.05591477   287.81245801
 O     55  53  12     2.097474672076   128.76803443   232.38702273
 H     71  55  53     1.009752444909    95.04372876   285.29056313
 H     71  55  53     0.961821189203    86.35655411   176.81427369
 O     24  23  20     1.945379140425   167.10805258    77.81651966
 H     74  24  23     0.955667306127    91.03555834   201.82845068
 H     74  24  23     0.964313227121   103.37963678   311.03907232
 O     23  20   2     2.639886361191    93.86948511    93.59694471
 H     77  23  20     0.980866963456   105.63366164   100.98422521
 H     77  23  20     0.970824391947     5.53884985    86.29743594
 O     26  16  15     2.998166106139   128.91680501   343.82835581
 H     80  26  16     0.979234394821   109.71906218    36.72787135
 H     80  26  16     0.952627944163    10.64329814   348.11776837
 O     48  47  15     2.218017132486   157.88575585    97.18400808
 H     83  48  47     0.953047742771    97.21259629    85.71225279
 H     83  48  47     0.913345498702   108.70289890   200.21508170
 O     17   9   7     2.968063341642   150.07869504    74.83089370
 H     86  17   9     1.000199980004    22.27100093   124.90466682
 H     86  17   9     0.933220231242   117.21870554    81.96165384
 O     19  17   9     1.866681547560   159.51486272   108.09423910
 H     89  19  17     0.975397354928   133.27803650    21.58361692
 H     89  19  17     0.939467934525    88.23872325   262.51386747
 O     30  29  14     2.132510257889   154.54874538   318.78824585
 H     92  30  29     0.956085770211   107.53837291   221.58923591
 H     92  30  29     0.964831591523   125.70535698   352.25482908
 O     27  26  16     2.067921661959   160.47218574   265.15958625
 H     95  27  26     0.981885940423    98.43662053   236.39747631
 H     95  27  26     0.970669871790   118.82575759   355.07194555
 Q     81  80  26     2.685982129501    98.46764094   252.54516898
 Q     98  81  80     1.497264171748    82.75466618   281.68534772
 Q     98  81  80     0.796303962065   103.84995371   297.35416394
 Q     51  50  21     4.711995331067    99.46110099   133.16594580
 Q    101  51  50     1.618054387219    89.42585010   347.47667787
 Q    101  51  50     0.875956619930   108.85202363   359.79062718
 Q     90  89  19     4.525361863984   134.26512920    74.22889282
 Q    104  90  89     1.477734752924    91.19873236    30.23964429
 Q    104  90  89     0.825893455598   109.29209715    51.29635046
 Q     75  74  24     3.325748036157   136.16154995   153.32983116
 Q    107  75  74     1.525319638633    57.89058664   205.07919428
 Q    108 107  75     0.827647267862    25.91305733   214.11777441
 Q    105 104  90     4.177762559074   151.75217623    46.41838488
 Q    110 105 104     1.570031846811   115.33252284   111.14542613
 Q    111 110 105     0.835882766900    22.32421802    45.08442877
 Q    110 105 104     2.638351758201   121.76684785   239.37114230
 Q    113 110 105     1.525417975507   108.34663036   292.98573821
 Q    113 110 105     0.824257241400   122.85824678   315.30784493
 Q     45  44  31     2.947829710143   118.83366476   176.34618930
 Q    116  45  44     1.520164464787    81.07522897    83.58539014
 Q    116  45  44     0.838391316749   106.08153946    93.15165562
 Q    100  98  81     4.446706646497   119.16891956    82.07181990
 Q    119 100  98     1.515321748013   127.57988139   333.32941715
 Q    119 100  98     0.838152730712   151.31470681   350.09885510
 Q     32   2   1     5.576504281358   174.10074515   328.47918348
 Q    122  32  34     1.417356694696   127.36045094    20.39999340
 Q    122  32  34     0.792969104064   149.88719357    47.76836082
 Q    119 100  98     4.476136727134    71.76646809    89.52436827
 Q    125 119 100     1.601405632562    37.49533147     9.62106506
 Q    125 119 100     0.872009174264    40.15161072   328.98935201
 Q     81  80  26     4.718029249591    96.40632996   107.74799047
 Q    128  81  80     1.551031914565    49.35197651    35.98801385
 Q    128  81  80     0.843504593941    65.94453669    16.53868456
 Q     46  44  31     2.506511520021   150.65994118   201.24142475
 Q    131  46  44     1.465264481246   100.61430752   294.33423841
 Q    132 131  46     0.800062497559    28.66753949   118.04708616
 Q     92  30  29     2.040735161651   124.23941848   107.55432314
 Q    134  92  30     1.628895331198   130.49640014   323.91750147
 Q    134  92  30     0.888650662522   141.58328934   355.32298237
 Q     70  68  28     4.079264639613   158.20693187   316.85044820
 Q    137  70  68     1.533786165018   128.72854221   219.10675689
 Q    138 137  70     0.833666600027    25.29159867   268.93473741
 Q    137  70  68     2.514378650880    89.31959489   311.11360166
 Q    140 137  70     1.548095604283    85.98711795    70.17793835
 Q    141 140 137     0.842258867570    26.07358749   331.54082360
 Q     93  92  30     3.784507894033   128.02699987    51.20174840
 Q    143  93  92     1.448067677976   115.29865126   158.52427682
 Q    143  93  92     0.802122185206    88.05934272   159.93213917
 Q    138 137  70     3.534133557182   106.81405328   354.91000807
 Q    146 138 137     1.602248420190   119.92898922     6.38824622
 Q    146 138 137     0.848587060943   103.60794307   349.35161869
 Q    134  92  30     3.951316236395   120.37488693   137.04796485
 Q    149 134  92     1.468809041367   122.75975217   226.89174983
 Q    150 149 134     0.809444253794    27.95410150    29.14004097
 Q    114 113 110     2.991136907599   114.22933072    61.84788496
 Q    152 114 113     1.613257573979    35.66922643   349.86639689
 Q    152 114 113     0.879886356298    46.02856122   316.24594037
 Q    150 149 134     5.225954458278   118.78886699    37.05893037
 Q    155 150 149     1.524499918006   115.20739494   301.01094444
 Q    155 150 149     0.810555365166   121.79609369   274.56597677
 Q     33  32   2     4.182188422345   109.09315330   150.68575534
 Q    158  33  32     1.486505970388   120.13925183   149.20696464
 Q    158  33  32     0.799562380306   143.46160610   169.29832600
 Q     88  86  17     4.059236381390   114.27207567   248.59413729
 Q    161  88  86     1.608042288001    52.77326783   278.70768366
 Q    161  88  86     0.874185335041    44.98141049   248.78806471
 Q    126 125 119     2.768411096640    92.74477544   186.19361103
 Q    164 126 125     1.529477034806    80.38264942   183.43095776
 Q    165 164 126     0.831564790019    26.29029440    82.99960044
 Q    145 143  93     2.784708243246    92.90749329    97.51856069
 Q    167 145 143     1.472141297566   127.42942978   182.21973001
 Q    167 145 143     0.820792300159   116.75069642   212.08595874
 Q     78  77  23     3.771286252726   119.70417138   163.08989129
 Q    170  78  77     1.565950190779    68.84501882   211.93004172
 Q    170  78  77     0.850235261560    75.71101826   188.48055619
 Q     72  71  55     5.883102922778   136.23902560    70.18947750
 Q    173  72  71     1.536945021788    14.02406500   320.37580061
 Q    173  72  71     0.822313808713    25.74615609    35.99354560
 Q    135 134  92     5.426398437269   117.34801267   257.68906245
 Q    176 135 134     1.500566559670    89.72909437   280.06677496
 Q    177 176 135     0.808331615118    24.65246724   322.01138640
 Q     41  13  10     2.426952821956   140.28435429   113.95225622
 Q    179  41  13     1.552030927527    79.73548466   287.47157246
 Q    179  41  13     0.845517592957   105.21098342   288.10679172
 Q    152 114 113     2.628516691977   111.59225268   102.91304122
 Q    182 152 114     1.586474077948    85.53969457   173.30557860
 Q    182 152 114     0.854809920392    68.51603402   157.69396415
 Q     67  65  21     2.302998046026   164.26004299    86.37433976
 Q    185  67  65     1.550322547085    77.94955962   157.42845794
 Q    185  67  65     0.839404550857    90.66688365   178.83904420
 Q    178 177 176     3.635230391598   123.72825507   237.61680006
 Q    188 178 177     1.586474077948    15.55375350   233.60706576
 Q    188 178 177     0.847938677028    11.81019226   344.58848108
 Q     97  95  27     2.369219280691   113.88048527   165.20517085
 Q    191  97  95     1.535871088340    99.92208615   114.38999811
 Q    192 191  97     0.826196102629    24.15780287    36.65486238
 Q    174 173 175     5.237117527801   102.99293269    81.56888602
 Q    194 174 173     1.422286890891    61.56916466   127.51964815
 Q    195 194 174     0.798561206170    29.51385992    78.88929095
 Q    161  88  86     2.510358540129   150.32866021    59.79609576
 Q    197 161  88     1.525155729754    63.43731120   308.01596136
 Q    197 161  88     0.828371897157    42.13888484   322.65355067
 Q     88  86  17     2.492990172464   154.43870694   333.79126181
 Q    200  88  86     1.552353052627    57.67624731   248.16033686
 Q    201 200  88     0.839225833730    24.65592150   315.17394775
 Q    149 134  92     2.983236497497    57.71144822    27.33777679
 Q    203 149 134     1.587356292708    86.66596937    74.16071165
 Q    204 203 149     0.851175657547    23.31397502   320.92187319
 Q    186 185  67     2.094421161085   145.12911252   351.60081752
 Q    206 186 185     1.510893775220    88.61656027   217.74907844
 Q    207 206 186     0.814248119433    25.84387446    29.73189520
 Q     94  92  30     2.758695343817   113.00935836   327.47103870
 Q    209  94  92     1.560032050953   119.05096829    41.64123033
 Q    209  94  92     0.833966426183   126.11417714    17.09394409
 Q    211 209  94     2.236738697300   112.76475291   197.26700804
 Q    212 211 209     1.621234097840   157.90632116   241.26470928
 Q    213 212 211     0.873441469132    22.63310927    79.32027394
 Q    137  70  68     2.540747921381    43.06019207   107.74541039
 Q    215 137  70     1.526466507985   100.30359554   187.92759980
 Q    216 215 137     0.844985206971    26.35263671   103.11140977
 Q    136 134  92     2.255194004958   142.95113629   108.44831286
 Q    218 136 134     1.454682095855    94.34073102   132.30387476
 Q    218 136 134     0.824681756801   123.52209603   134.27666394
 Q    204 203 149     2.591119449196   149.59877797    67.32938371
 Q    221 204 203     1.545768417325    70.06823415   124.14209654
 Q    222 221 204     0.858428797280    25.99396060    35.46199934
 Q     96  95  27     2.193376392688   165.15893982   190.14422891
 Q    224  96  95     1.583319298183   130.19664661    41.12668862
 Q    225 224  96     0.853580693315    22.91890459   329.19438313
 Q    198 197 161     2.350574397887   166.80892037    43.53630563
 Q    227 198 199     1.517959156236    71.17401884   176.68967846
 Q    227 198 199     0.833486652563    49.79857864   190.48093219
 Q    196 195 194     2.069420208657    96.84995049   178.77278188
 Q    230 196 195     1.615673234290   143.15280060    21.17207914
 Q    231 230 196     0.840773453434    22.30210208   170.64376500
 Q     81  80  26     2.475358559886   169.70075640   155.89502370
 Q    233  81  80     1.618795848772    62.81667277   217.09048954
 Q    234 233  81     0.850058821494    23.30505911   324.07248231
 Q    227 198 199     2.656162645622   163.30727236   306.10081016
 Q    236 227 198     1.533036203095    68.86236083    47.68766679
 Q    236 227 198     0.838450952650    44.96253863    49.11101976
 Q    230 196 195     3.486158344080   104.10230723   267.89003430
 Q    239 230 196     1.535871088340    38.70428839   183.82392207
 Q    240 239 230     0.823771813065    23.77908047   165.77124650
 Q    174 173 175     2.708154353060   107.62817078   189.80854975
 Q    242 174 173     1.494121815650    96.22565079   342.38379771
 Q    242 174 173     0.810802072025   108.23796789     5.04606617
 Q    159 158  33     3.204746479833   107.72051101    34.01323873
 Q    245 159 158     1.545930140724   144.88048060   355.50807781
 Q    245 159 158     0.844037913840   121.94523580     6.77323600
 Q    226 225 224     2.183323155193    94.88807065   226.32863934
 Q    248 226 225     1.602061172365   159.42491296   326.95729363
 Q    249 248 226     0.859418407995    22.75258046   138.63163091
 Q    108 107  75     2.233159197191    70.06651922    90.09318015
 Q    251 108 107     1.512977197449   114.21831933   147.61015971
 Q    251 108 107     0.812034482026   113.78308171   176.05204702
 Q    162 161  88     2.302042571283   167.24267652   134.08556714
 Q    254 162 163     1.492146105447    82.99528150   188.19270301
 Q    254 162 163     0.818596359630    59.39858255   200.56478611
 Q    148 146 138     2.136937060374    90.60033829    41.71019357
 Q    257 148 146     1.502464641847   169.46974809   107.73310961
 Q    258 257 148     0.833006602615    28.02578204   352.70652355
 Q     38  19  17     1.751513631120   110.88732057   359.45651903
 Q    260  38  19     1.567801007781   142.73479176   270.28653136
 Q    260  38  19     0.864060183089   167.70468217   273.36867513
 Q    185  67  65     2.383044271515    82.71840995   322.41871946
 Q    263 185  67     1.511290838985    76.31254581    49.39915283
 Q    264 263 185     0.836660026534    26.37662855    36.24798017
 Q    230 196 195     2.515472122684    87.38171177    97.70577231
 Q    266 230 196     1.445614056379   124.65154432    77.23475330
 Q    266 230 196     0.791580697087   144.94511109   103.87304269
 Q    120 119 100     2.706085734045    81.38563112   249.57532824
 Q    269 120 119     1.631103920662    62.75602871    51.63267045
 Q    270 269 120     0.867467578645    21.77187633   177.81544650
 Q    239 230 196     3.150190470432   130.70078714     2.13058301
 Q    272 239 230     1.532840500509    92.26454158    54.62199436
 Q    273 272 239     0.841070746133    24.85625508   118.92801994
 Q    137  70  68     2.928634494094   142.74384137    53.82192758
 Q    275 137  70     1.668232597691    37.79073288    69.63281981
 Q    275 137  70     0.885776495511    57.65744396    62.67240286
 Q    220 218 136     3.192256255378   123.52540317   222.90486854
 Q    278 220 218     1.464411144454    52.63001379    59.93387116
 Q    279 278 220     0.806101730553    26.68844814   192.18729569
 Q    268 266 230     2.293534390411   122.00455040   133.54790947
 Q    281 268 266     1.602373239916   175.12438367   347.95356188
 Q    281 268 266     0.864580823290   161.94458108   188.40045531
 Q    127 125 119     1.887352643255   114.71069319   297.66923034
 Q    284 127 125     1.478952331889   133.59891724   103.59405522
 Q    284 127 125     0.812034482026   159.74268343   112.07333551
 Q    212 211 209     2.946879705723    98.09265672    23.06934023
 Q    287 212 211     1.579936707593    49.83665639   225.63484896
 Q    287 212 211     0.856562899033    74.51789791   227.90607509
 Q    157 155 150     2.065066584883   112.46832684   327.48927110
 Q    290 157 155     1.426218777046   128.70778653    80.48654466
 Q    291 290 157     0.811541742611    28.91988790   150.40683370
 Q    236 227 198     2.393094231325   141.91883167   223.67151453
 Q    293 236 227     1.442913718834    62.98216056   132.77055410
 Q    294 293 236     0.804549563420    27.19131290    68.70354841
 Q    264 263 185     2.149976744060   140.23478686    29.41321832
 Q    296 264 263     1.654146305500    72.42266484   209.02677429
 Q    297 296 264     0.880738326633    20.66886803   270.84867925
 Q    167 145 143     2.384554465723    75.79298462    73.61470469
 Q    299 167 145     1.473431369287    69.99444710   233.58389706
 Q    300 299 167     0.800312438989    28.16273912    48.96228719
 Q     47  15   1     2.034158302591   123.23621503    52.19405672
 Q    302  47  15     1.605521722058   118.22993140   299.86276029
 Q    302  47  15     0.860348766489   134.95383991   318.25268612
 Q    222 221 204     2.383904360498   123.26225600   253.67627283
 Q    305 222 221     1.531731046888    79.44466908   203.32842043
 Q    305 222 221     0.838689453850    57.32834328   189.51998458
 Q    242 174 173     2.372635665247    55.86516155   198.73646990
 Q    308 242 174     1.569394787808    78.07990766    90.93046126
 Q    309 308 242     0.826438140456    23.92119107   305.37056728
 Q    164 126 125     2.368754947224    93.26423331    74.84199414
 Q    311 164 126     1.669580785706    72.90119497   353.04019527
 Q    312 311 164     0.874985714169    19.85717107   158.77033289
 Q    118 116  45     1.972967308396    92.90046037   214.52272704
 Q    314 118 116     1.691892431569   143.78045643   115.63092318
 Q    315 314 118     0.875785361832    19.43555300   200.18615273
 Q    128  81  80     2.075596299862   100.53521576   228.53336118
 Q    317 128  81     1.481958164052    79.72813409   178.31600998
 Q    317 128  81     0.814248119433    76.58137628   205.08370669
 Q    155 150 149     2.507369139158   107.42405760    47.83529711
 Q    320 155 150     1.558043645088    75.50048717   342.14488124
 Q    321 320 155     0.844630096551    24.29787068   251.14664916
 Q    308 242 174     2.508166661129    65.66838698   280.59847181
 Q    323 308 242     1.477937752410   109.24615375   166.35617233
 Q    324 323 308     0.798811617342    25.59976762    28.05100900
 Q    175 173  72     2.907610702966    88.94315327   241.96850110
 Q    326 175 173     1.472209224261   100.14654412   340.18923754
 Q    327 326 175     0.827103379270    27.84305229   207.11620333
 Q     36  35  12     2.229484245291   109.81972853   182.08478925
 Q    329  36  35     1.449724111685   124.50209524   266.52352026
 Q    329  36  35     0.792022726947   107.42220946   244.38291823
 Q     38  19  17     2.169815660373   118.43572075   250.99176094
 Q    332  38  19     1.513836186646    83.56045418    57.23409569
 Q    333 332  38     0.836241591886    25.43814500   195.93128350
 Q    255 254 162     2.342669417566   122.78054231   237.67509214
 Q    335 255 254     1.550774000298    91.21604626    17.26652319
 Q    336 335 255     0.843148859929    25.55697534   217.92520577
 Q    213 212 211     2.494834663861   153.98183923   337.86478431
 Q    338 213 212     1.540259718359    65.40064654   264.36858685
 Q    338 213 212     0.841605608346    54.67018652   239.57640033
 Q    255 254 162     2.134689672997   152.57926313   355.73103700
 Q    341 255 254     1.516113452219    85.16478088   171.29838136
 Q    341 255 254     0.829819257429    68.13182472   190.28791037
 Q    159 158  33     2.793671419477   103.25105595   328.64176122
 Q    344 159 158     1.614558763254   119.86993345   287.42920590
 Q    345 344 159     0.852525659438    22.42117668    82.00853722
 Q     61  59  52     2.157336320558   137.40106773   290.56434920
 Q    347  61  59     1.609751533623    75.78123572   236.78525464
 Q    348 347  61     0.861045875665    21.16178521   294.85188527
 Q    188 178 177     3.257852053117   103.13556205   105.94426183
 Q    350 188 178     1.575658592462   103.17953685   189.82038900
 Q    351 350 188     0.853463531734    22.78804356    73.44751833
 Q    300 299 167     2.674714938082   160.87992474   300.64105568
 Q    353 300 299     1.630000000000    77.26877474   201.89523191
 Q    354 353 300     0.871837140755    22.15189335    53.08226489
 Q    313 312 311     1.829016128961    94.95397070   227.35138755
 Q    356 313 312     1.642711173639   153.53546187   214.63205793
 Q    356 313 312     0.879431634637   170.47088514   154.62414953
 Q     74  24  23     2.046802384208   119.88370463   111.93273313
 Q    359  74  24     1.523876635427   127.28561788    89.23855796
 Q    359  74  24     0.826256618733   141.40570595    60.94249407
 Q    311 164 126     2.367572596564    69.64099526   207.65468728
 Q    362 311 164     1.572513910908    70.15640580   294.63600187
 Q    363 362 311     0.843623138611    22.66051027   345.53067978
 Q    354 353 300     2.177521526874    85.39441055   163.83153129
 Q    365 354 353     1.533394926299   107.57456095   204.47847701
 Q    365 354 353     0.813203541556   112.32347144   229.19977528
 Q    145 143  93     2.113788068847   108.75692850     6.63222429
 Q    368 145 143     1.535447817414   144.02539575   174.32275799
 Q    369 368 145     0.840297566342    25.47372297   204.01900272
 Q    135 134  92     2.661897819226   145.21935378   353.42764160
 Q    371 135 134     1.529215485143    58.13595714   284.69126823
 Q    371 135 134     0.846226919922    41.77085819   258.77373850
 Q    233  81  80     2.032289349478   154.23970046   330.91338802
 Q    374 233  81     1.502830662450    89.44845484   129.84135793
 Q    374 233  81     0.831925477432    70.91189346   111.44420020
 Q    194 174 173     2.551940438176   149.63786496   157.70187057
 Q    377 194 174     1.448378403595    97.09605193    88.61861696
 Q    377 194 174     0.802371485037   112.93123461   112.25955051
 Q    252 251 108     2.741441226800   131.07580120   325.91193877
 Q    380 252 251     1.586694677624    68.44078469   216.69084621
 Q    380 252 251     0.863017960416    44.59281495   217.18518854
 Q    103 101  51     2.794727178098   107.21198146   113.00376697
 Q    383 103 101     1.526892268629    90.08996007   263.73235452
 Q    383 103 101     0.840476055578   115.27783944   259.54682099
 Q    178 177 176     2.009676590897    87.16312367    91.33870349
 Q    386 178 177     1.544117871148   165.08302427   320.97621283
 Q    387 386 178     0.840178552452    24.11637744   269.42702294
 Q     80  26  16     1.739712619946   123.24253101   162.85624193
 Q    389  80  26     1.564129150678   145.52012396     5.32035723
 Q    390 389  80     0.855628424025    24.40830086   174.94844899
 Q    244 242 174     2.059660166144   101.57914535   209.58542657
 Q    392 244 242     1.438506169608   138.12979199   122.44730727
 Q    392 244 242     0.794103267844   164.47413699   136.35692811
 Q     64  62  37     2.113622482848   150.84457295   344.57989362
 Q    395  64  62     1.500966355386    75.78755240   171.66519639
 Q    396 395  64     0.820243866176    25.86782224    43.21296331
 Q    307 305 222     2.094230168821    92.06535546   264.09287141
 Q    398 307 305     1.590251552428   128.83286129   305.53484551
 Q    399 398 307     0.865852181380    23.82358221   167.88769620
 Q    192 191  97     2.135040983213    98.58677349   168.05928502
 Q    401 192 191     1.514925740754   112.16749692   189.76605260
 Q    401 192 191     0.830240928888    87.02494310   201.87608606
 Q     50  21  20     1.946535383701    79.86586430   193.04591269
 Q    404  50  21     1.576990805300   126.03678860   175.01748984
 Q    405 404  50     0.866833317311    25.53146829   240.87544020
 Q    219 218 136     2.189497659282   119.44874659   320.62944218
 Q    407 219 218     1.510231770292    87.84395696   344.58884312
 Q    408 407 219     0.818657437516    24.50468925   244.46554768
 Q    272 239 230     2.463939934333    84.05965312   229.66181585
 Q    410 272 239     1.483913744124    51.39348214   103.58662411
 Q    411 410 272     0.814923309275    25.30944851   287.49160612
 Q    154 152 114     2.082714574780   112.47335764   172.82035172
 Q    413 154 152     1.505224235787   113.87002540   226.80624323
 Q    414 413 154     0.830301150186    26.93636541   145.18860380
 Q    350 188 178     2.308765904114   108.03278024     9.47309860
 Q    416 350 188     1.531437233451    78.84229049    38.87577521
 Q    416 350 188     0.834146270147    58.97519022    54.83866819
 Q    191  97  95     2.070193227696   103.87765975   349.61959336
 Q    419 191  97     1.571909666616    82.87193999   275.98648672
 Q    420 419 191     0.842970936628    25.02301409   322.29897101
 Q    322 321 320     2.205946508871   125.55777997   168.70106281
 Q    422 322 321     1.445164350515   123.34602531   170.39867309
 Q    422 322 321     0.810061726043   152.46207396   171.17450198
 Q    343 341 255     2.230986328959    82.62937488   138.73671684
 Q    425 343 341     1.607886811937   168.02421191   222.58962928
 Q    426 425 343     0.863133825082    23.97339478   314.14504712
 Q    217 216 215     2.278991004809   112.75340085   191.73998391
 Q    428 217 216     1.494121815650   128.47595618   285.30654078
 Q    429 428 217     0.832225930863    28.20527111   183.39580192
 Q    120 119 100     2.249488830824   164.51091671   330.61413224
 Q    431 120 119     1.514793715329    83.70035410    99.69642663
 Q    431 120 119     0.827103379270    59.79639045   101.10546071
 Q    169 167 145     2.286241457064   115.56880183   114.11640383
 Q    434 169 167     1.589779858974   170.10929501   226.33775800
 Q    434 169 167     0.855219270129   159.55724151   331.94789524
 Q    241 240 239     2.152881789602   137.85271056   185.82824425
 Q    437 241 240     1.614837453120   143.24993763    82.67868456
 Q    438 437 241     0.868907359849    24.18365853   171.79236671
 Q    273 272 239     2.270616656329   165.96549778    43.35889773
 Q    440 273 274     1.486606874732    89.92870943   183.74587457
 Q    440 273 274     0.821827232452    64.28403582   179.66738182
 Q    436 434 169     1.986101709379    77.92925748    81.60017879
 Q    443 436 434     1.566333297865   146.04116941    94.22026777
 Q    444 443 436     0.847761758987    24.00810702   267.82225231
 Q    119 100  98     2.148720549536    52.14200677   167.11245268
 Q    446 119 100     1.496395669601    81.81440195     2.41968318
 Q    447 446 119     0.815659242576    25.76580325   308.55783756
 Q    407 219 218     2.150279051658    73.14495567   167.22676306
 Q    449 407 219     1.506817839024    83.42857809   296.71217139
 Q    449 407 219     0.837197706638    60.92932458   311.00077178
 Q     95  27  26     2.008531802088    84.73684988   144.20081542
 Q    452  95  27     1.574102919126   125.99635152    45.42657705
 Q    453 452  95     0.858545281275    23.89561665   216.20267262
 Q    209  94  92     2.323445717033   102.76283409   283.65792594
 Q    455 209  94     1.536684743205    93.37190505   303.06239646
 Q    455 209  94     0.821218606706   117.65439177   297.79744416
 Q    344 159 158     2.064703368525   102.19549645   127.88597903
 Q    458 344 159     1.501765627520    82.21703445    46.69010457
 Q    458 344 159     0.832946576918    65.40786100    26.01993468
 Q    200  88  86     2.301542960711   118.32963582    42.02452984
 Q    461 200  88     1.672662548155    98.94535758   321.50407974
 Q    461 200  88     0.881816307402   110.73046388   340.96959655
 Q    113 110 105     2.514140012012   125.78261171   159.68099598
 Q    464 113 110     1.550161281932    77.05139666   305.86952712
 Q    464 113 110     0.850999412456    66.40758147   330.31164136
 Q    330 329  36     2.128802480269   159.71120908   174.72586453
 Q    467 330 329     1.590408752491    81.37906278   169.32083957
 Q    467 330 329     0.862786184405    69.50753907   191.21189000
 Q    116  45  44     2.476630775873   103.69046121   283.62898323
 Q    470 116  45     1.529869275461    67.33716525   280.95568945
 Q    470 116  45     0.835344240418    50.37942927   304.41766122
 Q    346 345 344     1.959260064412   102.79096787   225.19072038
 Q    473 346 345     1.474245569775   151.44176574   198.63623109
 Q    474 473 346     0.827586853448    27.08129390   149.14235949
 Q    365 354 353     3.014249491996   117.85752624    43.57271275
 Q    476 365 354     1.533264491208    81.24322391    96.34290909
 Q    476 365 354     0.844570896965    92.44043886    72.68097143
 Q    259 258 257     2.055456153753    87.88130393   221.53158462
 Q    479 259 258     1.551644289133   148.52900826    64.24181860
 Q    480 479 259     0.822313808713    25.50451988   139.24642614
 Q    461 200  88     2.045042786838    81.96623693   173.66908186
 Q    482 461 200     1.659698767849    73.93775247    55.10161506
 Q    482 461 200     0.874242529279    61.57635704    35.40591342
 Q    186 185  67     2.507109889893    88.37237375   271.63695126
 Q    485 186 185     1.560640893992   119.15224139   325.67444897
 Q    486 485 186     0.848233458430    24.24783863    73.31009914
 Q    334 333 332     2.306924359401    97.91647360   269.73544182
 Q    488 334 333     1.518749485597    90.09484869    72.03515253
 Q    488 334 333     0.829276793357   115.72247010    72.63822527
 Q    449 407 219     2.837622244063   131.16990399   128.77589425
 Q    491 449 407     1.558011553231    49.79999278   155.11020634
 Q    491 449 407     0.847643793111    27.59378635   168.27895538
 Q    478 476 365     2.328905322249    89.89513334   178.90705724
 Q    494 478 476     1.572323122008   167.19337708    42.12091345
 Q    495 494 478     0.845813218152    22.69729025   237.68617848
 Q    321 320 155     2.313309317839   152.97205068   298.41386650
 Q    497 321 320     1.594647296426   111.24329764   141.05171008
 Q    497 321 320     0.860929730001    93.28719603   156.40820659
 Q    182 152 114     2.005716829465   101.23861017    14.48513062
 Q    500 182 152     1.573467508403    87.19030211   291.63890429
 Q    500 182 152     0.855394645763    68.54301553   276.75456009
 Q    289 287 212     2.286022747043    91.99890259    74.80155117
 Q    503 289 287     1.456948866639   136.11536690     8.41253140
 Q    503 289 287     0.813080561814   149.34076840    50.03081519
 Q    420 419 191     2.337905045121    90.35391323   204.54610660
 Q    506 420 419     1.626806687963   132.27390080    93.80534317
 Q    506 420 419     0.870517087713   132.65476546    61.88556105
 Q    160 158  33     1.898552079876   123.99267595   102.96867734
 Q    509 160 158     1.575499920660   152.30158005   147.75912366
 Q    510 509 160     0.861045875665    24.93766015   163.11225158
 Q    287 212 211     2.494574111948   105.86489847   121.57792404
 Q    512 287 212     1.545509624687    66.77896334   265.32703230
 Q    513 512 287     0.829819257429    23.68126038   237.96004536
 Q    197 161  88     2.546566315649    91.77128322   109.96132238
 Q    515 197 161     1.550032257729   110.72549527   244.53117276
 Q    516 515 197     0.833966426183    25.03786502    28.48868822
 Q     39  38  19     2.702757850789   163.44051268   289.02581735
 Q    518  39  38     1.580031645253    56.64493228   132.09766942
 Q    519 518  39     0.855862138431    24.51336623   354.02762091
 Q    131  46  44     2.008432224398    76.85908106   154.85736163
 Q    521 131  46     1.590251552428    90.28523219   303.03768432
 Q    522 521 131     0.848351342310    22.58845453    37.14603488
 Q    484 482 461     1.936646586241    96.40926534   210.25243207
 Q    524 484 482     1.500299970006   157.59402487   175.00554620
 Q    525 524 484     0.820609529557    26.36490448   134.31386562
 Q    496 495 494     2.099952380412   102.61457956   255.46915039
 Q    527 496 495     1.508045092164   143.94728954   113.30220760
 Q    527 496 495     0.839583229942   164.37135125    70.84684080
 Q    115 113 110     1.906987152552   101.18116585   134.12310344
 Q    530 115 113     1.549257886861   162.32187524   136.98849767
 Q    531 530 115     0.830301150186    23.52911302   126.53583204
 Q    504 503 289     2.233942702936   168.81321582   309.26186913
 Q    533 504 505     1.530000000000    74.29293048    91.43648255
 Q    534 533 504     0.832706430863    24.78343869    77.85616907
 Q    471 470 116     2.375815649414   114.01103466   200.04737895
 Q    536 471 470     1.612389531100    62.52931945   156.78295959
 Q    536 471 470     0.854458893101    50.52421737   178.68275778
 Q    215 137  70     2.017820606496   116.80066319    68.29530767
 Q    539 215 137     1.461163919620    95.87909455   355.70093936
 Q    540 539 215     0.819817052762    27.65897810   300.29338172
 Q    511 510 509     1.994216638182   127.26435535   231.29674986
 Q    542 511 510     1.552868313799   140.85231626   145.19799006
 Q    542 511 510     0.848999411072   155.38233039   186.89139557
 Q     80  26  16     1.961300588895    96.30910487   245.84454929
 Q    545  80  26     1.588647223269   122.01886118    21.10979368
 Q    545  80  26     0.876641317758   141.51697701   359.52944665
 Q    301 300 299     2.102997860199   102.44143152   136.15169983
 Q    548 301 300     1.467310464762   161.94459972    36.54476833
 Q    548 301 300     0.818413098624   163.54168743   136.78764417
 Q    144 143  93     2.658270114191    88.34163358   215.48027442
 Q    551 144 143     1.574229970494    87.57859802   181.92844411
 Q    552 551 144     0.866314030823    24.83068247   336.74312587
 Q     77  23  20     1.909476368013   100.96144278   304.70280694
 Q    554  77  23     1.545412566275   160.11008248    78.79992353
 Q    555 554  77     0.838450952650    23.70794378   159.96143622
 Q    181 179  41     2.017870164307   113.31251012   193.08593898
 Q    557 181 179     1.717818383881   149.89656632   296.44804174
 Q    558 557 181     0.913728624921    20.21873045   158.81580982
 Q    544 542 511     2.244526676161    92.62276053    95.20247090
 Q    560 544 542     1.526073392731   151.54479187   145.40936510
 Q    560 544 542     0.822739326883   166.50837657   207.10126601
 Q    261 260  38     2.644125564341   143.50560835   336.05869149
 Q    563 261 260     1.622960258293    73.44705109   136.73878703
 Q    564 563 261     0.871148666991    23.31392201    59.05322730
 Q    283 281 268     2.091745682438   102.20721717    33.35818807
 Q    566 283 281     1.561345573536   141.74443778    47.17250730
 Q    566 283 281     0.841546195999   165.65276901    44.61074171
 Q    546 545  80     2.001924074484   141.98680811    78.80466713
 Q    569 546 545     1.505489953470    74.67399812   297.69672395
 Q    569 546 545     0.838689453850    75.13968961   269.93351039
 Q    506 420 419     2.132932253964    63.48468123   270.23785713
 Q    572 506 420     1.445371924454   100.25418023   280.19120710
 Q    572 506 420     0.812219182241    73.42860609   288.31927002
 Q    463 461 200     1.838042436942    83.73766542   185.93719674
 Q    575 463 461     1.512977197449   139.64534328    36.63530707
 Q    576 575 463     0.839106667832    26.40509464   183.03353787
 Q    436 434 169     1.868528833066   112.06490257   338.93908525
 Q    578 436 434     1.431293121621   119.57033169   324.35693384
 Q    578 436 434     0.802184517427   147.24735051   330.96442993
 Q    136 134  92     1.999349894341   102.55109168    56.69086296
 Q    581 136 134     1.602404443329   147.83673877   322.65810633
 Q    582 581 136     0.866429454716    24.54606496   175.52883705
 Q    358 356 357     1.933106308510    99.03262149   239.14132584
 Q    584 358 356     1.549645120665   153.06221732   186.86248442
 Q    584 358 356     0.846758525201   174.20186691   240.40893699
 Q    372 371 135     2.126875642815   170.03667631   217.83120495
 Q    587 372 373     1.560544776673    81.13314236   198.35516175
 Q    587 372 373     0.839404550857    61.26879968   210.40034893
 Q    393 392 244     2.201204215878   101.31009631   212.20667344
 Q    590 393 392     1.489765082152   166.02395209   106.32423964
 Q    591 590 393     0.809506022214    26.62403229     1.28218223
 Q    486 485 186     2.582130902956   143.86090787   140.08760285
 Q    593 486 485     1.603059574688    64.29614791   232.21755599
 Q    594 593 486     0.856504524215    22.92284743   253.10776860
 Q    464 113 110     2.315577681703   114.69359681   147.63403059
 Q    596 464 113     1.658312395178    94.86111203    37.72371324
 Q    597 596 464     0.877553417178    20.01092505    42.14783584
 Q    417 416 350     2.225174150488   108.27349741   204.33402282
 Q    599 417 416     1.551579840034    84.31676000   175.82868826
 Q    600 599 417     0.848587060943    23.90569178   322.70747196
 Q    424 422 322     2.040441128776   133.78886509   234.98414721
 Q    602 424 422     1.522136656151   149.98421668    93.22835812
 Q    602 424 422     0.836002392341   161.97553781    32.10615508
 Q    173  72  71     2.857988803337    86.92720745   156.49255752
 Q    605 173  72     1.566843961599    85.73408384    50.64385781
 Q    605 173  72     0.844393273303    81.87199434    74.38461385
 Q    550 548 301     2.098332671432   103.82287472    99.05146264
 Q    608 550 548     1.558492861710   165.92801392    83.97726555
 Q    608 550 548     0.861916469271   154.43352530     4.64885654
 Q    606 605 173     2.157429025484    99.05141828   237.30137545
 Q    611 606 605     1.452824834589    88.36738760   179.08238959
 Q    611 606 605     0.816210757096    68.34878288   159.86884059

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.080587615261     0.00000000     0.00000000
 H      1   2   0     2.111848220205   103.82423018     0.00000000
 C      1   2   3     2.819747491092   114.86157119   243.19556309
 H      4   1   2     2.129445505474   109.70353379   283.08679725
 H      4   1   2     2.048762953073   102.85433614    41.34181082
 C      4   1   2     2.938083574209   111.06371799   157.63352682
 H      7   4   1     2.001147704538   114.93416464    54.01137935
 H      7   4   1     2.086757410860   105.90508695   300.48930514
 C      7   4   1     2.853799313636   115.85413421   179.13387527
 H     10   7   4     2.113200560515   114.33177457   191.45884685
 H     10   7   4     2.167178927888   109.27144235    73.35636315
 O     10   7   4     2.672877169151   108.93705790   310.67061578
 H     13  10   7     1.873213370826   103.76466848   283.58303603
 O      1   2   3     2.671741295691   110.46306984   115.22029432
 H     15   1   2     1.870447070767   106.41242725    45.72276156
 O      9   7   4     4.628864781709   149.42465413   139.93601583
 H     17   9   7     1.793647772969    87.03155158   219.83839925
 H     17   9   7     1.833813452840    85.23152913   331.66190910
 O      2   1   3     5.259213418006   141.50530180    96.33288489
 H     20   2   1     1.848843769810    75.67264927   272.89164358
 H     20   2   1     1.888686498569   170.73017825   162.81636009
 O     20   2   1     5.623038803687    98.24165645    16.53647437
 H     23  20   2     1.842749461142   117.93906992   216.19703269
 H     23  20   2     1.811773391028    14.12375886   249.83541663
 O     16  15   1     4.271449939888   138.35974681   262.42836397
 H     26  16  15     1.802584787806   104.94923794   194.91863605
 H     26  16  15     1.784866090971    99.09847586    83.12888140
 O     14  13  10     3.307938473999   173.03919250   179.54066910
 H     29  14  13     1.831085142260   116.99078708    90.82424341
 H     29  14  13     1.772216562796   114.44728264   322.98642681
 O      2   1   3     6.382380415292   129.12015317   322.87480057
 H     32   2   1     1.877688029862    87.20230261    59.39373332
 H     32   2   1     1.770502961077    35.03680470   179.18267423
 O     12  10   7     5.891522404110   140.57902031   356.10031690
 H     35  12  10     1.839646207558   122.46587998   209.02141927
 H     35  12  10     1.792950804700    57.01252309   118.21905937
 O     19  17   9     4.897490607128    97.00237598   201.78186427
 H     38  19  17     1.886984041567    90.98749497   119.56389356
 H     38  19  17     1.867772272771    37.31220968   212.99241469
 O     13  10   7     5.634236769730   153.09637747    30.93538608
 H     41  13  10     1.834592224911   113.87853762   354.34411157
 H     41  13  10     1.892935942327    18.64088335    71.12321262
 O     31  29  14     3.972966623708   151.06237444   270.03257995
 H     44  31  29     1.853377265969   150.16642268    69.16000760
 H     44  31  29     1.848650608469    87.13778861   318.98152146
 O     15   1   2     4.993026938560   146.73791579   205.90886799
 H     47  15   1     1.852895506385    94.27233573   303.88762078
 H     47  15   1     1.873499306671    15.74670121    44.13468382
 O     21  20   2     4.547491561825   149.39504603    68.50781169
 H     50  21  20     1.895951974421   107.25603242    32.07040775
 H     50  21  20     1.820719503569   137.54694020   271.06527242
 O     12  10   7     6.007962167348   126.04075616   237.62384255
 H     53  12  10     1.707563896078    80.16314179   103.08846075
 H     53  12  10     1.826887303394    48.57214565   350.61890217
 O     22  20  21     3.217310772485   161.64284916   167.32890790
 H     56  22  20     1.830304877968   102.91647616    37.01498914
 H     56  22  20     1.840131435907   116.49122843   156.03575215
 O     52  50  21     3.435821460983   160.83726486   284.17738698
 H     59  52  50     1.830109759917   110.46022495    31.45577053
 H     59  52  50     1.810787606423   110.51985243   279.63244894
 O     37  35  12     3.550322188290   148.69975571   269.31090655
 H     62  37  35     1.803674052753   121.21402187    37.94579167
 H     62  37  35     1.860108798979   128.40429941   179.19500213
 O     21  20   2     4.358758914495   126.45862554   212.96759289
 H     65  21  20     1.991488045376   111.43976782   264.80826848
 H     65  21  20     1.832742100916   105.57143365    11.43263208
 O     28  26  16     3.587793249167   176.61578143   225.03592288
 H     68  28  26     1.833229156679   118.88160936   157.35753603
 H     68  28  26     1.814629138016   115.05591477   287.81245801
 O     55  53  12     3.963652703060   128.76803443   232.38702273
 H     71  55  53     1.908155583936    95.04372876   285.29056313
 H     71  55  53     1.817578637396    86.35655411   176.81427369
 O     24  23  20     3.676233802046   167.10805258    77.81651966
 H     74  24  23     1.805949483722    91.03555834   201.82845068
 H     74  24  23     1.822287906576   103.37963678   311.03907232
 O     23  20   2     4.988662247324    93.86948511    93.59694471
 H     77  23  20     1.853569934743   105.63366164   100.98422521
 H     77  23  20     1.834592224911     5.53884985    86.29743594
 O     26  16  15     5.665712844608   128.91680501   343.82835581
 H     80  26  16     1.850484827127   109.71906218    36.72787135
 H     80  26  16     1.800205921988    10.64329814   348.11776837
 O     48  47  15     4.191444940743   157.88575585    97.18400808
 H     83  48  47     1.800999226388    97.21259629    85.71225279
 H     83  48  47     1.725972858197   108.70289890   200.21508170
 O     17   9   7     5.608826863835   150.07869504    74.83089370
 H     86  17   9     1.890104041361    22.27100093   124.90466682
 H     86  17   9     1.763530659683   117.21870554    81.96165384
 O     19  17   9     3.527516904132   159.51486272   108.09423910
 H     89  19  17     1.843233872565   133.27803650    21.58361692
 H     89  19  17     1.775337107852    88.23872325   262.51386747
 O     30  29  14     4.029860365187   154.54874538   318.78824585
 H     92  30  29     1.806740266238   107.53837291   221.58923591
 H     92  30  29     1.823267473333   125.70535698   352.25482908
 O     27  26  16     3.907805607506   160.47218574   265.15958625
 H     95  27  26     1.855495522147    98.43662053   236.39747631
 H     95  27  26     1.834300224131   118.82575759   355.07194555
 Q     81  80  26     5.075770625364    98.46764094   252.54516898
 Q     98  81  80     2.829419234736    82.75466618   281.68534772
 Q     98  81  80     1.504796407659   103.84995371   297.35416394
 Q     51  50  21     8.904380720033    99.46110099   133.16594580
 Q    101  51  50     3.057679661634    89.42585010   347.47667787
 Q    101  51  50     1.655318116864   108.85202363   359.79062718
 Q     90  89  19     8.551694579821   134.26512920    74.22889282
 Q    104  90  89     2.792513981605    91.19873236    30.23964429
 Q    104  90  89     1.560712446879   109.29209715    51.29635046
 Q     75  74  24     6.284752978763   136.16154995   153.32983116
 Q    107  75  74     2.882436383708    57.89058664   205.07919428
 Q    108 107  75     1.564026671748    25.91305733   214.11777441
 Q    105 104  90     7.894827089200   151.75217623    46.41838488
 Q    110 105 104     2.966930212007   115.33252284   111.14542613
 Q    111 110 105     1.579589509505    22.32421802    45.08442877
 Q    110 105 104     4.985762267949   121.76684785   239.37114230
 Q    113 110 105     2.882622213469   108.34663036   292.98573821
 Q    113 110 105     1.557620450147   122.85824678   315.30784493
 Q     45  44  31     5.570590841606   118.83366476   176.34618930
 Q    116  45  44     2.872694516966    81.07522897    83.58539014
 Q    116  45  44     1.584329981713   106.08153946    93.15165562
 Q    100  98  81     8.403057759767   119.16891956    82.07181990
 Q    119 100  98     2.863543108519   127.57988139   333.32941715
 Q    119 100  98     1.583879119444   151.31470681   350.09885510
 Q     32   2   1    10.538065876405   174.10074515   328.47918348
 Q    122  32  34     2.678415987056   127.36045094    20.39999340
 Q    122  32  34     1.498494439342   149.88719357    47.76836082
 Q    119 100  98     8.458672552270    71.76646809    89.52436827
 Q    125 119 100     3.026218074860    37.49533147     9.62106506
 Q    125 119 100     1.647858525625    40.15161072   328.98935201
 Q     81  80  26     8.915783173558    96.40632996   107.74799047
 Q    128  81  80     2.931025543500    49.35197651    35.98801385
 Q    128  81  80     1.593992675253    65.94453669    16.53868456
 Q     46  44  31     4.736620324359   150.65994118   201.24142475
 Q    131  46  44     2.768948583316   100.61430752   294.33423841
 Q    132 131  46     1.511899010407    28.66753949   118.04708616
 Q     92  30  29     3.856430567384   124.23941848   107.55432314
 Q    134  92  30     3.078166076788   130.49640014   323.91750147
 Q    134  92  30     1.679306380893   141.58328934   355.32298237
 Q     70  68  28     7.708692996658   158.20693187   316.85044820
 Q    137  70  68     2.898435799881   128.72854221   219.10675689
 Q    138 137  70     1.575401561048    25.29159867   268.93473741
 Q    137  70  68     4.751487047141    89.31959489   311.11360166
 Q    140 137  70     2.925476721222    85.98711795    70.17793835
 Q    141 140 137     1.591638593574    26.07358749   331.54082360
 Q     93  92  30     7.151683471386   128.02699987    51.20174840
 Q    143  93  92     2.736451334759   115.29865126   158.52427682
 Q    143  93  92     1.515791255982    88.05934272   159.93213917
 Q    138 137  70     6.678544543775   106.81405328   354.91000807
 Q    146 138 137     3.027810712666   119.92898922     6.38824622
 Q    146 138 137     1.603597145972   103.60794307   349.35161869
 Q    134  92  30     7.466905555303   120.37488693   137.04796485
 Q    149 134  92     2.775646831210   122.75975217   226.89174983
 Q    150 149 134     1.529627960347    27.95410150    29.14004097
 Q    114 113 110     5.652429584426   114.22933072    61.84788496
 Q    152 114 113     3.048614998294    35.66922643   349.86639689
 Q    152 114 113     1.662744242378    46.02856122   316.24594037
 Q    150 149 134     9.875622714491   118.78886699    37.05893037
 Q    155 150 149     2.880887336217   115.20739494   301.01094444
 Q    155 150 149     1.531727656545   121.79609369   274.56597677
 Q     33  32   2     7.903190758689   109.09315330   150.68575534
 Q    158  33  32     2.809089180473   120.13925183   149.20696464
 Q    158  33  32     1.510953925764   143.46160610   169.29832600
 Q     88  86  17     7.670845073677   114.27207567   248.59413729
 Q    161  88  86     3.038759536086    52.77326783   278.70768366
 Q    161  88  86     1.651970873517    44.98141049   248.78806471
 Q    126 125 119     5.231538798758    92.74477544   186.19361103
 Q    164 126 125     2.890292723906    80.38264942   183.43095776
 Q    165 164 126     1.571429715748    26.29029440    82.99960044
 Q    145 143  93     5.262335942607    92.90749329    97.51856069
 Q    167 145 143     2.781943882836   127.42942978   182.21973001
 Q    167 145 143     1.551072660131   116.75069642   212.08595874
 Q     78  77  23     7.126698190274   119.70417138   163.08989129
 Q    170  78  77     2.959216999934    68.84501882   211.93004172
 Q    170  78  77     1.606711793751    75.71101826   188.48055619
 Q     72  71  55    11.117453341722   136.23902560    70.18947750
 Q    173  72  71     2.904405174074    14.02406500   320.37580061
 Q    173  72  71     1.553947894609    25.74615609    35.99354560
 Q    135 134  92    10.254406939977   117.34801267   257.68906245
 Q    176 135 134     2.835659843497    89.72909437   280.06677496
 Q    177 176 135     1.527525377964    24.65246724   322.01138640
 Q     41  13  10     4.586276173444   140.28435429   113.95225622
 Q    179  41  13     2.932913404402    79.73548466   287.47157246
 Q    179  41  13     1.597796692101   105.21098342   288.10679172
 Q    152 114 113     4.967176686277   111.59225268   102.91304122
 Q    182 152 114     2.998001525886    85.53969457   173.30557860
 Q    182 152 114     1.615356646099    68.51603402   157.69396415
 Q     67  65  21     4.352035593945   164.26004299    86.37433976
 Q    185  67  65     2.929685033234    77.94955962   157.42845794
 Q    185  67  65     1.586244716688    90.66688365   178.83904420
 Q    178 177 176     6.869589873828   123.72825507   237.61680006
 Q    188 178 177     2.998001525886    15.55375350   233.60706576
 Q    188 178 177     1.602371877942    11.81019226   344.58848108
 Q     97  95  27     4.477175591713   113.88048527   165.20517085
 Q    191  97  95     2.902375733971    99.92208615   114.38999811
 Q    192 191  97     1.561284366883    24.15780287    36.65486238
 Q    174 173 175     9.896717858703   102.99293269    81.56888602
 Q    194 174 173     2.687732707650    61.56916466   127.51964815
 Q    195 194 174     1.509061980835    29.51385992    78.88929095
 Q    161  88  86     4.743890138795   150.32866021    59.79609576
 Q    197 161  88     2.882126640815    63.43731120   308.01596136
 Q    197 161  88     1.565396022664    42.13888484   322.65355067
 Q     88  86  17     4.711068680513   154.43870694   333.79126181
 Q    200  88  86     2.933522132621    57.67624731   248.16033686
 Q    201 200  88     1.585906990262    24.65592150   315.17394775
 Q    149 134  92     5.637499972988    57.71144822    27.33777679
 Q    203 149 134     2.999668670175    86.66596937    74.16071165
 Q    204 203 149     1.608488884624    23.31397502   320.92187319
 Q    186 185  67     3.957882403540   145.12911252   351.60081752
 Q    206 186 185     2.855175452613    88.61656027   217.74907844
 Q    207 206 186     1.538705950789    25.84387446    29.73189520
 Q     94  92  30     5.213178686739   113.00935836   327.47103870
 Q    209  94  92     2.948033336440   119.05096829    41.64123033
 Q    209  94  92     1.575968150370   126.11417714    17.09394409
 Q    211 209  94     4.226823571041   112.76475291   197.26700804
 Q    212 211 209     3.063688443893   157.90632116   241.26470928
 Q    213 212 211     1.650565170670    22.63310927    79.32027394
 Q    137  70  68     4.801317746739    43.06019207   107.74541039
 Q    215 137  70     2.884603652695   100.30359554   187.92759980
 Q    216 215 137     1.596790628390    26.35263671   103.11140977
 Q    136 134  92     4.261699048232   142.95113629   108.44831286
 Q    218 136 134     2.748950773084    94.34073102   132.30387476
 Q    218 136 134     1.558422667995   123.52209603   134.27666394
 Q    204 203 149     4.896506139257   149.59877797    67.32938371
 Q    221 204 203     2.921078975209    70.06823415   124.14209654
 Q    222 221 204     1.622195332331    25.99396060    35.46199934
 Q     96  95  27     4.144880690788   165.15893982   190.14422891
 Q    224  96  95     2.992039856119   130.19664661    41.12668862
 Q    225 224  96     1.613033743568    22.91890459   329.19438313
 Q    198 197 161     4.441941869413   166.80892037    43.53630563
 Q    227 198 199     2.868527087764    71.17401884   176.68967846
 Q    227 198 199     1.575061509622    49.79857864   190.48093219
 Q    196 195 194     3.910637450365    96.84995049   178.77278188
 Q    230 196 195     3.053179934714   143.15280060    21.17207914
 Q    231 230 196     1.588831567662    22.30210208   170.64376500
 Q     81  80  26     4.677749761442   169.70075640   155.89502370
 Q    233  81  80     3.059080820907    62.81667277   217.09048954
 Q    234 233  81     1.606378370348    23.30505911   324.07248231
 Q    227 198 199     5.019419967378   163.30727236   306.10081016
 Q    236 227 198     2.897018577236    68.86236083    47.68766679
 Q    236 227 198     1.584442677234    44.96253863    49.11101976
 Q    230 196 195     6.587884529796   104.10230723   267.89003430
 Q    239 230 196     2.902375733971    38.70428839   183.82392207
 Q    240 239 230     1.556703123536    23.77908047   165.77124650
 Q    174 173 175     5.117670055671   107.62817078   189.80854975
 Q    242 174 173     2.823481042295    96.22565079   342.38379771
 Q    242 174 173     1.532193864943   108.23796789     5.04606617
 Q    159 158  33     6.056093175532   107.72051101    34.01323873
 Q    245 159 158     2.921384588143   144.88048060   355.50807781
 Q    245 159 158     1.595000503805   121.94523580     6.77323600
 Q    226 225 224     4.125882825163    94.88807065   226.32863934
 Q    248 226 225     3.027456865559   159.42491296   326.95729363
 Q    249 248 226     1.624065425560    22.75258046   138.63163091
 Q    108 107  75     4.220059296139    70.06651922    90.09318015
 Q    251 108 107     2.859112550046   114.21831933   147.61015971
 Q    251 108 107     1.534522782331   113.78308171   176.05204702
 Q    162 161  88     4.350230008353   167.24267652   134.08556714
 Q    254 162 163     2.819747491092    82.99528150   188.19270301
 Q    254 162 163     1.546922933926    59.39858255   200.56478611
 Q    148 146 138     4.038225809534    90.60033829    41.71019357
 Q    257 148 146     2.839246698991   169.46974809   107.73310961
 Q    258 257 148     1.574154346690    28.02578204   352.70652355
 Q     38  19  17     3.309881082647   110.88732057   359.45651903
 Q    260  38  19     2.962714537192   142.73479176   270.28653136
 Q    260  38  19     1.632837109264   167.70468217   273.36867513
 Q    185  67  65     4.503301038173    82.71840995   322.41871946
 Q    263 185  67     2.855925794386    76.31254581    49.39915283
 Q    264 263 185     1.581058317349    26.37662855    36.24798017
 Q    230 196 195     4.753553409386    87.38171177    97.70577231
 Q    266 230 196     2.731814661903   124.65154432    77.23475330
 Q    266 230 196     1.495870730392   144.94511109   103.87304269
 Q    120 119 100     5.113760932256    81.38563112   249.57532824
 Q    269 120 119     3.082339706017    62.75602871    51.63267045
 Q    270 269 120     1.639276153695    21.77187633   177.81544650
 Q    239 230 196     5.952997258805   130.70078714     2.13058301
 Q    272 239 230     2.896648752944    92.26454158    54.62199436
 Q    273 272 239     1.589393369443    24.85625508   118.92801994
 Q    137  70  68     5.534317140194   142.74384137    53.82192758
 Q    275 137  70     3.152502737317    37.79073288    69.63281981
 Q    275 137  70     1.673874992381    57.65744396    62.67240286
 Q    220 218 136     6.032490071961   123.52540317   222.90486854
 Q    278 220 218     2.767336010480    52.63001379    59.93387116
 Q    279 278 220     1.523311506825    26.68844814   192.18729569
 Q    268 266 230     4.334151876608   122.00455040   133.54790947
 Q    281 268 266     3.028046587766   175.12438367   347.95356188
 Q    281 268 266     1.633820976657   161.94458108   188.40045531
 Q    127 125 119     3.566579613884   114.71069319   297.66923034
 Q    284 127 125     2.794814872394   133.59891724   103.59405522
 Q    284 127 125     1.534522782331   159.74268343   112.07333551
 Q    212 211 209     5.568795593426    98.09265672    23.06934023
 Q    287 212 211     2.985647686280    49.83665639   225.63484896
 Q    287 212 211     1.618669295650    74.51789791   227.90607509
 Q    157 155 150     3.902410293741   112.46832684   327.48927110
 Q    290 157 155     2.695162895674   128.70778653    80.48654466
 Q    291 290 157     1.533591639780    28.91988790   150.40683370
 Q    236 227 198     4.522292709871   141.91883167   223.67151453
 Q    293 236 227     2.726711763475    62.98216056   132.77055410
 Q    294 293 236     1.520378336031    27.19131290    68.70354841
 Q    264 263 185     4.062867240574   140.23478686    29.41321832
 Q    296 264 263     3.125883502833    72.42266484   209.02677429
 Q    297 296 264     1.664354232984    20.66886803   270.84867925
 Q    167 145 143     4.506154891636    75.79298462    73.61470469
 Q    299 167 145     2.784381765082    69.99444710   233.58389706
 Q    300 299 167     1.512371331259    28.16273912    48.96228719
 Q     47  15   1     3.844002104939   123.23621503    52.19405672
 Q    302  47  15     3.033996356751   118.22993140   299.86276029
 Q    302  47  15     1.625823548322   134.95383991   318.25268612
 Q    222 221 204     4.504926370801   123.26225600   253.67627283
 Q    305 222 221     2.894552189442    79.44466908   203.32842043
 Q    305 222 221     1.584893379185    57.32834328   189.51998458
 Q    242 174 173     4.483631622890    55.86516155   198.73646990
 Q    308 242 174     2.965726344961    78.07990766    90.93046126
 Q    309 308 242     1.561741752089    23.92119107   305.37056728
 Q    164 126 125     4.476298128625    93.26423331    74.84199414
 Q    311 164 126     3.155050443442    72.90119497   353.04019527
 Q    312 311 164     1.653483370873    19.85717107   158.77033289
 Q    118 116  45     3.728367884049    92.90046037   214.52272704
 Q    314 118 116     3.197213343719   143.78045643   115.63092318
 Q    315 314 118     1.654994485960    19.43555300   200.18615273
 Q    128  81  80     3.922308571319   100.53521576   228.53336118
 Q    317 128  81     2.800495071987    79.72813409   178.31600998
 Q    317 128  81     1.538705950789    76.58137628   205.08370669
 Q    155 150 149     4.738240989654   107.42405760    47.83529711
 Q    320 155 150     2.944275793913    75.50048717   342.14488124
 Q    321 320 155     1.596119566949    24.29787068   251.14664916
 Q    308 242 174     4.739748087766    65.66838698   280.59847181
 Q    323 308 242     2.792897595039   109.24615375   166.35617233
 Q    324 323 308     1.509535189370    25.59976762    28.05100900
 Q    175 173  72     5.494587932663    88.94315327   241.96850110
 Q    326 175 173     2.782072245686   100.14654412   340.18923754
 Q    327 326 175     1.562998871261    27.84305229   207.11620333
 Q     36  35  12     4.213114643492   109.81972853   182.08478925
 Q    329  36  35     2.739581540826   124.50209524   266.52352026
 Q    329  36  35     1.496706045771   107.42220946   244.38291823
 Q     38  19  17     4.100357359198   118.43572075   250.99176094
 Q    332  38  19     2.860735804381    83.56045418    57.23409569
 Q    333 332  38     1.580267590459    25.43814500   195.93128350
 Q    255 254 162     4.427003621513   122.78054231   237.67509214
 Q    335 255 254     2.930538156169    91.21604626    17.26652319
 Q    336 335 255     1.593320435394    25.55697534   217.92520577
 Q    213 212 211     4.714554264110   153.98183923   337.86478431
 Q    338 213 212     2.910669042810    65.40064654   264.36858685
 Q    338 213 212     1.590404112547    54.67018652   239.57640033
 Q    255 254 162     4.033978862874   152.57926313   355.73103700
 Q    341 255 254     2.865039212648    85.16478088   171.29838136
 Q    341 255 254     1.568131137195    68.13182472   190.28791037
 Q    159 158  33     5.279273890974   103.25105595   328.64176122
 Q    344 159 158     3.051073889672   119.86993345   287.42920590
 Q    345 344 159     1.611040018478    22.42117668    82.00853722
 Q     61  59  52     4.076774824617   137.40106773   290.56434920
 Q    347  61  59     3.041989542206    75.78123572   236.78525464
 Q    348 347  61     1.627140893750    21.16178521   294.85188527
 Q    188 178 177     6.156448165225   103.13556205   105.94426183
 Q    350 188 178     2.977563220313   103.17953685   189.82038900
 Q    351 350 188     1.612812340267    22.78804356    73.44751833
 Q    300 299 167     5.054478719283   160.87992474   300.64105568
 Q    353 300 299     3.080253598292    77.26877474   201.89523191
 Q    354 353 300     1.647533429408    22.15189335    53.08226489
 Q    313 312 311     3.456339578261    94.95397070   227.35138755
 Q    356 313 312     3.104274235311   153.53546187   214.63205793
 Q    356 313 312     1.661884942970   170.47088514   154.62414953
 Q     74  24  23     3.867895956410   119.88370463   111.93273313
 Q    359  74  24     2.879709502838   127.28561788    89.23855796
 Q    359  74  24     1.561398725745   141.40570595    60.94249407
 Q    311 164 126     4.474063809682    69.64099526   207.65468728
 Q    362 311 164     2.971620633398    70.15640580   294.63600187
 Q    363 362 311     1.594216692214    22.66051027   345.53067978
 Q    354 353 300     4.114919336510    85.39441055   163.83153129
 Q    365 354 353     2.897696465850   107.57456095   204.47847701
 Q    365 354 353     1.536731984677   112.32347144   229.19977528
 Q    145 143  93     3.994480555271   108.75692850     6.63222429
 Q    368 145 143     2.901575867839   144.02539575   174.32275799
 Q    369 368 145     1.587932271387    25.47372297   204.01900272
 Q    135 134  92     5.030257874819   145.21935378   353.42764160
 Q    371 135 134     2.889798466671    58.13595714   284.69126823
 Q    371 135 134     1.599137125804    41.77085819   258.77373850
 Q    233  81  80     3.840470295398   154.23970046   330.91338802
 Q    374 233  81     2.839938377690    89.44845484   129.84135793
 Q    374 233  81     1.572111316178    70.91189346   111.44420020
 Q    194 174 173     4.822468538232   149.63786496   157.70187057
 Q    377 194 174     2.737038521080    97.09605193    88.61861696
 Q    377 194 174     1.516262364387   112.93123461   112.25955051
 Q    252 251 108     5.180573130894   131.07580120   325.91193877
 Q    380 252 251     2.998418398860    68.44078469   216.69084621
 Q    380 252 251     1.630867593841    44.59281495   217.18518854
 Q    103 101  51     5.281268985632   107.21198146   113.00376697
 Q    383 103 101     2.885408223711    90.08996007   263.73235452
 Q    383 103 101     1.588269567161   115.27783944   259.54682099
 Q    178 177 176     3.797738374548    87.16312367    91.33870349
 Q    386 178 177     2.917959894964   165.08302427   320.97621283
 Q    387 386 178     1.587707367728    24.11637744   269.42702294
 Q     80  26  16     3.287580403425   123.24253101   162.85624193
 Q    389  80  26     2.955775732864   145.52012396     5.32035723
 Q    390 389  80     1.616903393806    24.40830086   174.94844899
 Q    244 242 174     3.892193642959   101.57914535   209.58542657
 Q    392 244 242     2.718382702515   138.12979199   122.44730727
 Q    392 244 242     1.500637698276   164.47413699   136.35692811
 Q     64  62  37     3.994167643081   150.84457295   344.57989362
 Q    395  64  62     2.836415347909    75.78755240   171.66519639
 Q    396 395  64     1.550036270102    25.86782224    43.21296331
 Q    307 305 222     3.957521480467    92.06535546   264.09287141
 Q    398 307 305     3.005139918132   128.83286129   305.53484551
 Q    399 398 307     1.636223495266    23.82358221   167.88769620
 Q    192 191  97     4.034642742971    98.58677349   168.05928502
 Q    401 192 191     2.862794763253   112.16749692   189.76605260
 Q    401 192 191     1.568927980770    87.02494310   201.87608606
 Q     50  21  20     3.678418785182    79.86586430   193.04591269
 Q    404  50  21     2.980080737728   126.03678860   175.01748984
 Q    405 404  50     1.638077573476    25.53146829   240.87544020
 Q    219 218 136     4.137550946904   119.44874659   320.62944218
 Q    407 219 218     2.853924444599    87.84395696   344.58884312
 Q    408 407 219     1.547038354403    24.50468925   244.46554768
 Q    272 239 230     4.656171686321    84.05965312   229.66181585
 Q    410 272 239     2.804190582756    51.39348214   103.58662411
 Q    411 410 272     1.539981874679    25.30944851   287.49160612
 Q    154 152 114     3.935760161460   112.47335764   172.82035172
 Q    413 154 152     2.844461575778   113.87002540   226.80624323
 Q    414 413 154     1.569041782531    26.93636541   145.18860380
 Q    350 188 178     4.362935266111   108.03278024     9.47309860
 Q    416 350 188     2.893996962512    78.84229049    38.87577521
 Q    416 350 188     1.576308006210    58.97519022    54.83866819
 Q    191  97  95     3.912098244645   103.87765975   349.61959336
 Q    419 191  97     2.970478777167    82.87193999   275.98648672
 Q    420 419 191     1.592984209083    25.02301409   322.29897101
 Q    322 321 320     4.168634767846   125.55777997   168.70106281
 Q    422 322 321     2.730964840980   123.34602531   170.39867309
 Q    422 322 321     1.530794813793   152.46207396   171.17450198
 Q    343 341 255     4.215953170254    82.62937488   138.73671684
 Q    425 343 341     3.038465728904   168.02421191   222.58962928
 Q    426 425 343     1.631086546328    23.97339478   314.14504712
 Q    217 216 215     4.306668860759   112.75340085   191.73998391
 Q    428 217 216     2.823481042295   128.47595618   285.30654078
 Q    429 428 217     1.572679090878    28.20527111   183.39580192
 Q    120 119 100     4.250917831571   164.51091671   330.61413224
 Q    431 120 119     2.862545271357    83.70035410    99.69642663
 Q    431 120 119     1.562998871261    59.79639045   101.10546071
 Q    169 167 145     4.320370229869   115.56880183   114.11640383
 Q    434 169 167     3.004248546685   170.10929501   226.33775800
 Q    434 169 167     1.616130204996   159.55724151   331.94789524
 Q    241 240 239     4.068356981054   137.85271056   185.82824425
 Q    437 241 240     3.051600537196   143.24993763    82.67868456
 Q    438 437 241     1.641996945863    24.18365853   171.79236671
 Q    273 272 239     4.290843635582   165.96549778    43.35889773
 Q    440 273 274     2.809279862048    89.92870943   183.74587457
 Q    440 273 274     1.553028398733    64.28403582   179.66738182
 Q    436 434 169     3.753188304840    77.92925748    81.60017879
 Q    443 436 434     2.959940967406   146.04116941    94.22026777
 Q    444 443 436     1.602037551296    24.00810702   267.82225231
 Q    119 100  98     4.060493376953    52.14200677   167.11245268
 Q    446 119 100     2.827778003531    81.81440195     2.41968318
 Q    447 446 119     1.541372587071    25.76580325   308.55783756
 Q    407 219 218     4.063438519142    73.14495567   167.22676306
 Q    449 407 219     2.847473049462    83.42857809   296.71217139
 Q    449 407 219     1.582074385493    60.92932458   311.00077178
 Q     95  27  26     3.795575037218    84.73684988   144.20081542
 Q    452  95  27     2.974623423754   125.99635152    45.42657705
 Q    453 452  95     1.622415455181    23.89561665   216.20267262
 Q    209  94  92     4.390676092225   102.76283409   283.65792594
 Q    455 209  94     2.903913318833    93.37190505   303.06239646
 Q    455 209  94     1.551878262755   117.65439177   297.79744416
 Q    344 159 158     3.901723914298   102.19549645   127.88597903
 Q    458 344 159     2.837925753349    82.21703445    46.69010457
 Q    458 344 159     1.574040914563    65.40786100    26.01993468
 Q    200  88  86     4.349285881199   118.32963582    42.02452984
 Q    461 200  88     3.160874130480    98.94535758   321.50407974
 Q    461 200  88     1.666391321415   110.73046388   340.96959655
 Q    113 110 105     4.751036085036   125.78261171   159.68099598
 Q    464 113 110     2.929380286259    77.05139666   305.86952712
 Q    464 113 110     1.608155829669    66.40758147   330.31164136
 Q    330 329  36     4.022853680921   159.71120908   174.72586453
 Q    467 330 329     3.005436983199    81.37906278   169.32083957
 Q    467 330 329     1.630429600656    69.50753907   191.21189000
 Q    116  45  44     4.680153901240   103.69046121   283.62898323
 Q    470 116  45     2.891033951322    67.33716525   280.95568945
 Q    470 116  45     1.578571841939    50.37942927   304.41766122
 Q    346 345 344     3.702464946868   102.79096787   225.19072038
 Q    473 346 345     2.785920381021   151.44176574   198.63623109
 Q    474 473 346     1.563912505050    27.08129390   149.14235949
 Q    365 354 353     5.696106039184   117.85752624    43.57271275
 Q    476 365 354     2.897449979250    81.24322391    96.34290909
 Q    476 365 354     1.596007695944    92.44043886    72.68097143
 Q    259 258 257     3.884249210876    87.88130393   221.53158462
 Q    479 259 258     2.932182763725   148.52900826    64.24181860
 Q    480 479 259     1.553947894609    25.50451988   139.24642614
 Q    461 200  88     3.864570799276    81.96623693   173.66908186
 Q    482 461 200     3.136376136041    73.93775247    55.10161506
 Q    482 461 200     1.652078954964    61.57635704    35.40591342
 Q    186 185  67     4.737751079544    88.37237375   271.63695126
 Q    485 186 185     2.949183883043   119.15224139   325.67444897
 Q    486 485 186     1.602928934061    24.24783863    73.31009914
 Q    334 333 332     4.359455250941    97.91647360   269.73544182
 Q    488 334 333     2.870020593811    90.09484869    72.03515253
 Q    488 334 333     1.567106028661   115.72247010    72.63822527
 Q    449 407 219     5.362328912802   131.16990399   128.77589425
 Q    491 449 407     2.944215149091    49.79999278   155.11020634
 Q    491 449 407     1.601814628098    27.59378635   168.27895538
 Q    478 476 365     4.400993250882    89.89513334   178.90705724
 Q    494 478 476     2.971260094627   167.19337708    42.12091345
 Q    495 494 478     1.598355342757    22.69729025   237.68617848
 Q    321 320 155     4.371521073764   152.97205068   298.41386650
 Q    497 321 320     3.013446670444   111.24329764   141.05171008
 Q    497 321 320     1.626921410253    93.28719603   156.40820659
 Q    182 152 114     3.790255509886   101.23861017    14.48513062
 Q    500 182 152     2.973422671505    87.19030211   291.63890429
 Q    500 182 152     1.616461616915    68.54301553   276.75456009
 Q    289 287 212     4.319956927826    91.99890259    74.80155117
 Q    503 289 287     2.753234349074   136.11536690     8.41253140
 Q    503 289 287     1.536499586644   149.34076840    50.03081519
 Q    420 419 191     4.418000262391    90.35391323   204.54610660
 Q    506 420 419     3.074219113081   132.27390080    93.80534317
 Q    506 420 419     1.645038890676   132.65476546    61.88556105
 Q    160 158  33     3.587743481951   123.99267595   102.96867734
 Q    509 160 158     2.977263374062   152.30158005   147.75912366
 Q    510 509 160     1.627140893750    24.93766015   163.11225158
 Q    287 212 211     4.714061892351   105.86489847   121.57792404
 Q    512 287 212     2.920589927998    66.77896334   265.32703230
 Q    513 512 287     1.568131137195    23.68126038   237.96004536
 Q    197 161  88     4.812312918446    91.77128322   109.96132238
 Q    515 197 161     2.929136465851   110.72549527   244.53117276
 Q    516 515 197     1.575968150370    25.03786502    28.48868822
 Q     39  38  19     5.107472144296   163.44051268   289.02581735
 Q    518  39  38     2.985827092457    56.64493228   132.09766942
 Q    519 518  39     1.617345050027    24.51336623   354.02762091
 Q    131  46  44     3.795386862654    76.85908106   154.85736163
 Q    521 131  46     3.005139918132    90.28523219   303.03768432
 Q    522 521 131     1.603151702311    22.58845453    37.14603488
 Q    484 482 461     3.659731666190    96.40926534   210.25243207
 Q    524 484 482     2.835156062042   157.59402487   175.00554620
 Q    525 524 484     1.550727273749    26.36490448   134.31386562
 Q    496 495 494     3.968334893256   102.61457956   255.46915039
 Q    527 496 495     2.849792221794   143.94728954   113.30220760
 Q    527 496 495     1.586582371224   164.37135125    70.84684080
 Q    115 113 110     3.603683459230   101.18116585   134.12310344
 Q    530 115 113     2.927673116984   162.32187524   136.98849767
 Q    531 530 115     1.569041782531    23.52911302   126.53583204
 Q    504 503 289     4.221539907420   168.81321582   309.26186913
 Q    533 504 505     2.891280984900    74.29293048    91.43648255
 Q    534 533 504     1.573587104285    24.78343869    77.85616907
 Q    471 470 116     4.489640922077   114.01103466   200.04737895
 Q    536 471 470     3.046974634980    62.52931945   156.78295959
 Q    536 471 470     1.614693300655    50.52421737   178.68275778
 Q    215 137  70     3.813128333660   116.80066319    68.29530767
 Q    539 215 137     2.761199644849    95.87909455   355.70093936
 Q    540 539 215     1.549229709639    27.65897810   300.29338172
 Q    511 510 509     3.768523297872   127.26435535   231.29674986
 Q    542 511 510     2.934495835124   140.85231626   145.19799006
 Q    542 511 510     1.604376374786   155.38233039   186.89139557
 Q     80  26  16     3.706320979310    96.30910487   245.84454929
 Q    545  80  26     3.002108175393   122.01886118    21.10979368
 Q    545  80  26     1.656612008242   141.51697701   359.52944665
 Q    301 300 299     3.974090015998   102.44143152   136.15169983
 Q    548 301 300     2.772814931837   161.94459972    36.54476833
 Q    548 301 300     1.546576620814   163.54168743   136.78764417
 Q    144 143  93     5.023402505808    88.34163358   215.48027442
 Q    551 144 143     2.974863516044    87.57859802   181.92844411
 Q    552 551 144     1.637096264228    24.83068247   336.74312587
 Q     77  23  20     3.608387394739   100.96144278   304.70280694
 Q    554  77  23     2.920406514180   160.11008248    78.79992353
 Q    555 554  77     1.584442677234    23.70794378   159.96143622
 Q    181 179  41     3.813221984351   113.31251012   193.08593898
 Q    557 181 179     3.246206293351   149.89656632   296.44804174
 Q    558 557 181     1.726696861825    20.21873045   158.81580982
 Q    544 542 511     4.241540718226    92.62276053    95.20247090
 Q    560 544 542     2.883860772525   151.54479187   145.40936510
 Q    560 544 542     1.554752007416   166.50837657   207.10126601
 Q    261 260  38     4.996673180304   143.50560835   336.05869149
 Q    563 261 260     3.066950414413    73.44705109   136.73878703
 Q    564 563 261     1.646232402543    23.31392201    59.05322730
 Q    283 281 268     3.952826481621   102.20721717    33.35818807
 Q    566 283 281     2.950515534393   141.74443778    47.17250730
 Q    566 283 281     1.590291839481   165.65276901    44.61074171
 Q    546 545  80     3.783088241679   141.98680811    78.80466713
 Q    569 546 545     2.844963709429    74.67399812   297.69672395
 Q    569 546 545     1.584893379185    75.13968961   269.93351039
 Q    506 420 419     4.030657822199    63.48468123   270.23785713
 Q    572 506 420     2.731357098877   100.25418023   280.19120710
 Q    572 506 420     1.534871815153    73.42860609   288.31927002
 Q    463 461 200     3.473396828346    83.73766542   185.93719674
 Q    575 463 461     2.859112550046   139.64534328    36.63530707
 Q    576 575 463     1.585681799350    26.40509464   183.03353787
 Q    436 434 169     3.531007767831   112.06490257   338.93908525
 Q    578 436 434     2.704752017229   119.57033169   324.35693384
 Q    578 436 434     1.515909046809   147.24735051   330.96442993
 Q    136 134  92     3.778223746188   102.55109168    56.69086296
 Q    581 136 134     3.028105553670   147.83673877   322.65810633
 Q    582 581 136     1.637314383777    24.54606496   175.52883705
 Q    358 356 357     3.653041510839    99.03262149   239.14132584
 Q    584 358 356     2.928404882824   153.06221732   186.86248442
 Q    584 358 356     1.600141714192   174.20186691   240.40893699
 Q    372 371 135     4.019212485828   170.03667631   217.83120495
 Q    587 372 373     2.949002247632    81.13314236   198.35516175
 Q    587 372 373     1.586244716688    61.26879968   210.40034893
 Q    393 392 244     4.159673132843   101.31009631   212.20667344
 Q    590 393 392     2.815248009146   166.02395209   106.32423964
 Q    591 590 393     1.529744685744    26.62403229     1.28218223
 Q    486 485 186     4.879520248521   143.86090787   140.08760285
 Q    593 486 485     3.029343572521    64.29614791   232.21755599
 Q    594 593 486     1.618558983230    22.92284743   253.10776860
 Q    464 113 110     4.375807660239   114.69359681   147.63403059
 Q    596 464 113     3.133756271373    94.86111203    37.72371324
 Q    597 596 464     1.658335626352    20.01092505    42.14783584
 Q    417 416 350     4.204969744703   108.27349741   204.33402282
 Q    599 417 416     2.932060972578    84.31676000   175.82868826
 Q    600 599 417     1.603597145972    23.90569178   322.70747196
 Q    424 422 322     3.855874925775   133.78886509   234.98414721
 Q    602 424 422     2.876421418529   149.98421668    93.22835812
 Q    602 424 422     1.579815568828   161.97553781    32.10615508
 Q    173  72  71     5.400816132120    86.92720745   156.49255752
 Q    605 173  72     2.960905982011    85.73408384    50.64385781
 Q    605 173  72     1.595672035869    81.87199434    74.38461385
 Q    550 548 301     3.965274086866   103.82287472    99.05146264
 Q    608 550 548     2.945124690302   165.92801392    83.97726555
 Q    608 550 548     1.628786077238   154.43352530     4.64885654
 Q    606 605 173     4.076950011537    99.05141828   237.30137545
 Q    611 606 605     2.745441057934    88.36738760   179.08238959
 Q    611 606 605     1.542414798473    68.34878288   159.86884059

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

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

-------------------------------------
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 final039.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2612
Number of shells                            ...   1044
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            ...   2321
   # of shells in Aux-J                     ...    815
   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 = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    223435
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    265421
          la=0 lb=0:  59173 shell pairs
          la=1 lb=0:  64187 shell pairs
          la=1 lb=1:  17364 shell pairs
          la=2 lb=0:  33283 shell pairs
          la=2 lb=1:  18841 shell pairs
          la=2 lb=2:   5010 shell pairs
          la=3 lb=0:  13116 shell pairs
          la=3 lb=1:   7650 shell pairs
          la=3 lb=2:   3971 shell pairs
          la=3 lb=3:    840 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4657.998951067211 Eh

SHARK setup successfully completed in   7.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 312.4 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final039.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4657.9989510672 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                        ... 2.438e-06
Time for diagonalization                   ...    0.915 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.098 sec
Total time needed                          ...    2.051 sec

Time for model grid setup =    1.838 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.966377887
     EX              =   -277.128389982
     EC              =    -10.893760959
     EX+EC           =   -288.022150941
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.5 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                  ...   413835
Total number of batches                      ...     6650
Average number of points per batch           ...       62
Average number of grid points per atom       ...      675
Time for grid setup =    6.354 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                  ...    52696
Total number of batches                      ...     1049
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
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                  ...   114932
Total number of batches                      ...     1976
Average number of points per batch           ...       58
Average number of grid points per atom       ...      187
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                  ...   245642
Total number of batches                      ...     4003
Average number of points per batch           ...       61
Average number of grid points per atom       ...      401
UseSFitting                                  ... on

Time for X-Grid setup             =   11.520 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2536.3984116776   0.000000000000 1.00091199  0.00106626  0.4006044 0.7000
  1  -2537.8827595660  -1.484347888374 0.72814228  0.00074911  0.1541770 0.7000
                               ***Turning on DIIS***
  2  -2538.3520017532  -0.469242187223 0.25094416  0.00059498  0.0344039 0.0000
  3  -2539.2046651895  -0.852663436278 0.69596755  0.00064772  0.0926843 0.0000
  4  -2539.3639054754  -0.159240285896 0.16298816  0.00015954  0.0166518 0.0000
  5  -2539.3691292177  -0.005223742317 0.05147962  0.00004803  0.0056365 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  -2539.36947059  -0.0003413762  0.000222  0.000222  0.013776  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2539.36953136  -0.0000607690  0.000095  0.000206  0.009420  0.000033
  8  -2539.36953425  -0.0000028827  0.000113  0.000097  0.002235  0.000008
  9  -2539.36953915  -0.0000049007  0.000028  0.000050  0.003259  0.000008
 10  -2539.36953930  -0.0000001580  0.000017  0.000016  0.005277  0.000004
 11  -2539.36953938  -0.0000000765  0.000005  0.000011  0.002715  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.330522277 Eh
New exchange energy                            =    -56.330311096 Eh
Exchange energy change after final integration =      0.000211181 Eh
Total energy after final integration           =  -2539.369328283 Eh
Final COS-X integration done in                =    72.116 sec

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

Total Energy       :        -2539.36932828 Eh          -69099.75239 eV

Components:
Nuclear Repulsion  :         4657.99895107 Eh          126750.59533 eV
Electronic Energy  :        -7197.36827935 Eh         -195850.34772 eV
One Electron Energy:       -12885.60685653 Eh         -350635.18851 eV
Two Electron Energy:         5688.23857718 Eh          154784.84079 eV
Max COSX asymmetry :            0.00001775 Eh               0.00048 eV

Virial components:
Potential Energy   :        -4898.62668589 Eh         -133298.40888 eV
Kinetic Energy     :         2359.25735761 Eh           64198.65650 eV
Virial Ratio       :            2.07634266


DFT components:
N(Alpha)           :      160.000081190046 electrons
N(Beta)            :      160.000081190046 electrons
N(Total)           :      320.000162380092 electrons
E(X)               :     -224.359987070214 Eh       
E(C)               :      -12.945063438030 Eh       
E(XC)              :     -237.305050508244 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -8.3393e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1834e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7486e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3121e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final039.orca.gbw) ****
             **** DENSITY final039.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final039.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final039.orca.gbw) ****
             **** DENSITY final039.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.204740      -522.5875 
   1   2.0000     -19.196966      -522.3760 
   2   2.0000     -19.170339      -521.6514 
   3   2.0000     -19.164404      -521.4899 
   4   2.0000     -19.164299      -521.4871 
   5   2.0000     -19.163524      -521.4660 
   6   2.0000     -19.161828      -521.4199 
   7   2.0000     -19.161258      -521.4044 
   8   2.0000     -19.159875      -521.3667 
   9   2.0000     -19.154965      -521.2331 
  10   2.0000     -19.154835      -521.2296 
  11   2.0000     -19.153862      -521.2031 
  12   2.0000     -19.152175      -521.1572 
  13   2.0000     -19.150834      -521.1207 
  14   2.0000     -19.148052      -521.0450 
  15   2.0000     -19.146364      -520.9991 
  16   2.0000     -19.144673      -520.9530 
  17   2.0000     -19.144623      -520.9517 
  18   2.0000     -19.144556      -520.9498 
  19   2.0000     -19.144376      -520.9450 
  20   2.0000     -19.139209      -520.8044 
  21   2.0000     -19.138835      -520.7942 
  22   2.0000     -19.136760      -520.7377 
  23   2.0000     -19.130927      -520.5790 
  24   2.0000     -19.127921      -520.4972 
  25   2.0000     -19.124008      -520.3907 
  26   2.0000     -19.120906      -520.3063 
  27   2.0000     -19.119486      -520.2677 
  28   2.0000     -19.118999      -520.2544 
  29   2.0000     -10.232460      -278.4394 
  30   2.0000     -10.224160      -278.2135 
  31   2.0000     -10.173114      -276.8245 
  32   2.0000     -10.167443      -276.6702 
  33   2.0000      -1.087223       -29.5848 
  34   2.0000      -1.075609       -29.2688 
  35   2.0000      -1.066376       -29.0176 
  36   2.0000      -1.050907       -28.5966 
  37   2.0000      -1.048378       -28.5278 
  38   2.0000      -1.045092       -28.4384 
  39   2.0000      -1.043581       -28.3973 
  40   2.0000      -1.040217       -28.3057 
  41   2.0000      -1.039933       -28.2980 
  42   2.0000      -1.038656       -28.2633 
  43   2.0000      -1.035198       -28.1692 
  44   2.0000      -1.035000       -28.1638 
  45   2.0000      -1.033878       -28.1332 
  46   2.0000      -1.033061       -28.1110 
  47   2.0000      -1.030953       -28.0536 
  48   2.0000      -1.030609       -28.0443 
  49   2.0000      -1.029461       -28.0131 
  50   2.0000      -1.025335       -27.9008 
  51   2.0000      -1.023337       -27.8464 
  52   2.0000      -1.022120       -27.8133 
  53   2.0000      -1.019536       -27.7430 
  54   2.0000      -1.019499       -27.7420 
  55   2.0000      -1.015632       -27.6367 
  56   2.0000      -1.014800       -27.6141 
  57   2.0000      -1.011736       -27.5307 
  58   2.0000      -1.008485       -27.4423 
  59   2.0000      -1.001671       -27.2568 
  60   2.0000      -1.000969       -27.2377 
  61   2.0000      -0.989638       -26.9294 
  62   2.0000      -0.795967       -21.6594 
  63   2.0000      -0.725246       -19.7349 
  64   2.0000      -0.636407       -17.3175 
  65   2.0000      -0.608106       -16.5474 
  66   2.0000      -0.598170       -16.2770 
  67   2.0000      -0.598156       -16.2767 
  68   2.0000      -0.569662       -15.5013 
  69   2.0000      -0.568503       -15.4698 
  70   2.0000      -0.567929       -15.4541 
  71   2.0000      -0.565335       -15.3835 
  72   2.0000      -0.563521       -15.3342 
  73   2.0000      -0.562719       -15.3124 
  74   2.0000      -0.562515       -15.3068 
  75   2.0000      -0.558976       -15.2105 
  76   2.0000      -0.558232       -15.1903 
  77   2.0000      -0.557805       -15.1787 
  78   2.0000      -0.555849       -15.1254 
  79   2.0000      -0.549063       -14.9408 
  80   2.0000      -0.547132       -14.8882 
  81   2.0000      -0.546553       -14.8725 
  82   2.0000      -0.544377       -14.8133 
  83   2.0000      -0.542659       -14.7665 
  84   2.0000      -0.541564       -14.7367 
  85   2.0000      -0.538669       -14.6579 
  86   2.0000      -0.538394       -14.6504 
  87   2.0000      -0.531489       -14.4625 
  88   2.0000      -0.530809       -14.4440 
  89   2.0000      -0.529548       -14.4097 
  90   2.0000      -0.522516       -14.2184 
  91   2.0000      -0.512565       -13.9476 
  92   2.0000      -0.509318       -13.8592 
  93   2.0000      -0.508606       -13.8399 
  94   2.0000      -0.484374       -13.1805 
  95   2.0000      -0.478688       -13.0258 
  96   2.0000      -0.468350       -12.7445 
  97   2.0000      -0.465787       -12.6747 
  98   2.0000      -0.462328       -12.5806 
  99   2.0000      -0.458570       -12.4783 
 100   2.0000      -0.454038       -12.3550 
 101   2.0000      -0.450150       -12.2492 
 102   2.0000      -0.444378       -12.0921 
 103   2.0000      -0.439842       -11.9687 
 104   2.0000      -0.437959       -11.9175 
 105   2.0000      -0.437369       -11.9014 
 106   2.0000      -0.435014       -11.8373 
 107   2.0000      -0.433824       -11.8050 
 108   2.0000      -0.426682       -11.6106 
 109   2.0000      -0.426413       -11.6033 
 110   2.0000      -0.423264       -11.5176 
 111   2.0000      -0.422408       -11.4943 
 112   2.0000      -0.421932       -11.4814 
 113   2.0000      -0.421263       -11.4632 
 114   2.0000      -0.420086       -11.4311 
 115   2.0000      -0.418149       -11.3784 
 116   2.0000      -0.415078       -11.2948 
 117   2.0000      -0.411619       -11.2007 
 118   2.0000      -0.407826       -11.0975 
 119   2.0000      -0.405950       -11.0465 
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 1021   0.0000       1.999476        54.4085 
 1022   0.0000       2.000443        54.4348 
 1023   0.0000       2.002409        54.4883 
 1024   0.0000       2.005119        54.5621 
 1025   0.0000       2.007053        54.6147 
 1026   0.0000       2.007817        54.6355 
 1027   0.0000       2.009389        54.6783 
 1028   0.0000       2.011607        54.7386 
 1029   0.0000       2.013981        54.8032 
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 1047   0.0000       2.050238        55.7898 
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 1456   0.0000       3.662433        99.6599 
 1457   0.0000       3.664695        99.7214 
 1458   0.0000       3.667447        99.7963 
 1459   0.0000       3.670224        99.8719 
 1460   0.0000       3.672611        99.9368 
 1461   0.0000       3.675750       100.0223 
 1462   0.0000       3.678103       100.0863 
 1463   0.0000       3.684221       100.2527 
 1464   0.0000       3.687898       100.3528 
 1465   0.0000       3.690718       100.4295 
 1466   0.0000       3.692939       100.4900 
 1467   0.0000       3.695016       100.5465 
 1468   0.0000       3.700781       100.7034 
 1469   0.0000       3.704601       100.8073 
 1470   0.0000       3.711684       101.0001 
 1471   0.0000       3.713289       101.0437 
 1472   0.0000       3.714987       101.0899 
 1473   0.0000       3.718552       101.1870 
 1474   0.0000       3.720329       101.2353 
 1475   0.0000       3.723832       101.3306 
 1476   0.0000       3.726896       101.4140 
 1477   0.0000       3.727624       101.4338 
 1478   0.0000       3.734407       101.6184 
 1479   0.0000       3.738097       101.7188 
 1480   0.0000       3.738840       101.7390 
 1481   0.0000       3.743781       101.8735 
 1482   0.0000       3.745428       101.9183 
 1483   0.0000       3.746644       101.9514 
 1484   0.0000       3.747759       101.9817 
 1485   0.0000       3.753722       102.1440 
 1486   0.0000       3.758402       102.2713 
 1487   0.0000       3.764216       102.4295 
 1488   0.0000       3.766213       102.4839 
 1489   0.0000       3.769209       102.5654 
 1490   0.0000       3.774044       102.6970 
 1491   0.0000       3.776729       102.7700 
 1492   0.0000       3.779019       102.8323 
 1493   0.0000       3.780892       102.8833 
 1494   0.0000       3.781925       102.9114 
 1495   0.0000       3.786569       103.0378 
 1496   0.0000       3.788884       103.1008 
 1497   0.0000       3.789104       103.1068 
 1498   0.0000       3.791376       103.1686 
 1499   0.0000       3.795910       103.2920 
 1500   0.0000       3.800878       103.4272 
 1501   0.0000       3.804034       103.5130 
 1502   0.0000       3.806291       103.5744 
 1503   0.0000       3.810300       103.6835 
 1504   0.0000       3.811308       103.7110 
 1505   0.0000       3.812405       103.7408 
 1506   0.0000       3.815542       103.8262 
 1507   0.0000       3.818126       103.8965 
 1508   0.0000       3.823080       104.0313 
 1509   0.0000       3.826003       104.1108 
 1510   0.0000       3.833092       104.3037 
 1511   0.0000       3.833875       104.3250 
 1512   0.0000       3.836803       104.4047 
 1513   0.0000       3.840422       104.5032 
 1514   0.0000       3.845092       104.6303 
 1515   0.0000       3.849707       104.7559 
 1516   0.0000       3.851455       104.8034 
 1517   0.0000       3.854037       104.8737 
 1518   0.0000       3.856053       104.9285 
 1519   0.0000       3.861274       105.0706 
 1520   0.0000       3.863811       105.1396 
 1521   0.0000       3.867369       105.2365 
 1522   0.0000       3.868086       105.2560 
 1523   0.0000       3.869273       105.2883 
 1524   0.0000       3.873864       105.4132 
 1525   0.0000       3.875197       105.4495 
 1526   0.0000       3.875959       105.4702 
 1527   0.0000       3.880009       105.5804 
 1528   0.0000       3.880381       105.5905 
 1529   0.0000       3.883167       105.6663 
 1530   0.0000       3.884598       105.7053 
 1531   0.0000       3.889669       105.8433 
 1532   0.0000       3.891302       105.8877 
 1533   0.0000       3.893616       105.9507 
 1534   0.0000       3.898327       106.0789 
 1535   0.0000       3.899254       106.1041 
 1536   0.0000       3.900555       106.1395 
 1537   0.0000       3.904848       106.2563 
 1538   0.0000       3.908568       106.3575 
 1539   0.0000       3.910801       106.4183 
 1540   0.0000       3.912001       106.4509 
 1541   0.0000       3.915358       106.5423 
 1542   0.0000       3.915800       106.5543 
 1543   0.0000       3.917209       106.5927 
 1544   0.0000       3.920605       106.6851 
 1545   0.0000       3.921801       106.7176 
 1546   0.0000       3.923580       106.7660 
 1547   0.0000       3.926436       106.8438 
 1548   0.0000       3.927640       106.8765 
 1549   0.0000       3.929234       106.9199 
 1550   0.0000       3.931944       106.9936 
 1551   0.0000       3.935422       107.0883 
 1552   0.0000       3.937367       107.1412 
 1553   0.0000       3.938633       107.1756 
 1554   0.0000       3.941723       107.2597 
 1555   0.0000       3.943453       107.3068 
 1556   0.0000       3.944213       107.3275 
 1557   0.0000       3.945348       107.3584 
 1558   0.0000       3.947454       107.4157 
 1559   0.0000       3.950575       107.5006 
 1560   0.0000       3.950969       107.5113 
 1561   0.0000       3.954243       107.6004 
 1562   0.0000       3.954494       107.6072 
 1563   0.0000       3.955608       107.6376 
 1564   0.0000       3.958129       107.7062 
 1565   0.0000       3.958907       107.7273 
 1566   0.0000       3.961853       107.8075 
 1567   0.0000       3.964275       107.8734 
 1568   0.0000       3.966601       107.9367 
 1569   0.0000       3.968847       107.9978 
 1570   0.0000       3.971592       108.0725 
 1571   0.0000       3.973414       108.1221 
 1572   0.0000       3.976557       108.2076 
 1573   0.0000       3.979693       108.2929 
 1574   0.0000       3.980818       108.3236 
 1575   0.0000       3.982255       108.3627 
 1576   0.0000       3.984177       108.4150 
 1577   0.0000       3.989062       108.5479 
 1578   0.0000       3.991246       108.6073 
 1579   0.0000       3.994715       108.7017 
 1580   0.0000       3.996495       108.7502 
 1581   0.0000       3.998939       108.8167 
 1582   0.0000       4.000480       108.8586 
 1583   0.0000       4.003587       108.9431 
 1584   0.0000       4.006327       109.0177 
 1585   0.0000       4.008310       109.0717 
 1586   0.0000       4.008951       109.0891 
 1587   0.0000       4.011993       109.1719 
 1588   0.0000       4.013313       109.2078 
 1589   0.0000       4.015045       109.2549 
 1590   0.0000       4.017221       109.3141 
 1591   0.0000       4.018627       109.3524 
 1592   0.0000       4.020452       109.4021 
 1593   0.0000       4.022942       109.4698 
 1594   0.0000       4.024082       109.5008 
 1595   0.0000       4.026124       109.5564 
 1596   0.0000       4.027461       109.5928 
 1597   0.0000       4.030122       109.6652 
 1598   0.0000       4.031792       109.7106 
 1599   0.0000       4.034560       109.7860 
 1600   0.0000       4.037183       109.8573 
 1601   0.0000       4.037830       109.8749 
 1602   0.0000       4.042183       109.9934 
 1603   0.0000       4.044714       110.0623 
 1604   0.0000       4.047318       110.1331 
 1605   0.0000       4.048518       110.1658 
 1606   0.0000       4.049018       110.1794 
 1607   0.0000       4.052433       110.2723 
 1608   0.0000       4.053347       110.2972 
 1609   0.0000       4.054435       110.3268 
 1610   0.0000       4.055082       110.3444 
 1611   0.0000       4.058986       110.4506 
 1612   0.0000       4.060787       110.4996 
 1613   0.0000       4.063854       110.5831 
 1614   0.0000       4.065700       110.6333 
 1615   0.0000       4.068122       110.6992 
 1616   0.0000       4.070223       110.7564 
 1617   0.0000       4.071746       110.7978 
 1618   0.0000       4.074450       110.8714 
 1619   0.0000       4.077018       110.9413 
 1620   0.0000       4.078530       110.9824 
 1621   0.0000       4.081074       111.0517 
 1622   0.0000       4.082587       111.0928 
 1623   0.0000       4.086135       111.1894 
 1624   0.0000       4.087636       111.2302 
 1625   0.0000       4.089882       111.2913 
 1626   0.0000       4.093385       111.3867 
 1627   0.0000       4.097907       111.5097 
 1628   0.0000       4.099475       111.5524 
 1629   0.0000       4.103707       111.6675 
 1630   0.0000       4.104552       111.6905 
 1631   0.0000       4.108878       111.8082 
 1632   0.0000       4.109820       111.8339 
 1633   0.0000       4.112364       111.9031 
 1634   0.0000       4.113425       111.9320 
 1635   0.0000       4.118518       112.0706 
 1636   0.0000       4.123747       112.2129 
 1637   0.0000       4.125583       112.2628 
 1638   0.0000       4.127157       112.3056 
 1639   0.0000       4.131635       112.4275 
 1640   0.0000       4.133438       112.4766 
 1641   0.0000       4.134076       112.4939 
 1642   0.0000       4.136897       112.5707 
 1643   0.0000       4.139191       112.6331 
 1644   0.0000       4.143358       112.7465 
 1645   0.0000       4.145402       112.8021 
 1646   0.0000       4.149834       112.9227 
 1647   0.0000       4.152449       112.9939 
 1648   0.0000       4.154747       113.0564 
 1649   0.0000       4.156000       113.0905 
 1650   0.0000       4.159215       113.1780 
 1651   0.0000       4.162665       113.2719 
 1652   0.0000       4.163837       113.3038 
 1653   0.0000       4.166275       113.3701 
 1654   0.0000       4.170369       113.4815 
 1655   0.0000       4.172890       113.5501 
 1656   0.0000       4.175564       113.6229 
 1657   0.0000       4.177775       113.6830 
 1658   0.0000       4.179248       113.7231 
 1659   0.0000       4.180580       113.7594 
 1660   0.0000       4.181804       113.7927 
 1661   0.0000       4.187487       113.9473 
 1662   0.0000       4.193634       114.1146 
 1663   0.0000       4.196138       114.1827 
 1664   0.0000       4.197937       114.2317 
 1665   0.0000       4.200607       114.3043 
 1666   0.0000       4.202348       114.3517 
 1667   0.0000       4.205988       114.4507 
 1668   0.0000       4.207862       114.5018 
 1669   0.0000       4.212322       114.6231 
 1670   0.0000       4.213971       114.6680 
 1671   0.0000       4.220026       114.8328 
 1672   0.0000       4.223765       114.9345 
 1673   0.0000       4.227157       115.0268 
 1674   0.0000       4.229981       115.1036 
 1675   0.0000       4.234795       115.2346 
 1676   0.0000       4.238986       115.3487 
 1677   0.0000       4.239676       115.3674 
 1678   0.0000       4.244007       115.4853 
 1679   0.0000       4.244356       115.4948 
 1680   0.0000       4.247485       115.5799 
 1681   0.0000       4.249163       115.6256 
 1682   0.0000       4.255022       115.7850 
 1683   0.0000       4.257557       115.8540 
 1684   0.0000       4.262947       116.0007 
 1685   0.0000       4.265934       116.0820 
 1686   0.0000       4.269358       116.1751 
 1687   0.0000       4.273574       116.2899 
 1688   0.0000       4.275907       116.3533 
 1689   0.0000       4.277135       116.3868 
 1690   0.0000       4.280085       116.4670 
 1691   0.0000       4.283983       116.5731 
 1692   0.0000       4.286788       116.6494 
 1693   0.0000       4.290119       116.7401 
 1694   0.0000       4.296451       116.9124 
 1695   0.0000       4.297551       116.9423 
 1696   0.0000       4.304383       117.1282 
 1697   0.0000       4.308156       117.2309 
 1698   0.0000       4.316801       117.4661 
 1699   0.0000       4.318557       117.5139 
 1700   0.0000       4.323595       117.6510 
 1701   0.0000       4.330263       117.8325 
 1702   0.0000       4.330363       117.8352 
 1703   0.0000       4.335440       117.9733 
 1704   0.0000       4.340939       118.1230 
 1705   0.0000       4.347966       118.3142 
 1706   0.0000       4.354773       118.4994 
 1707   0.0000       4.358076       118.5893 
 1708   0.0000       4.359110       118.6174 
 1709   0.0000       4.369285       118.8943 
 1710   0.0000       4.374318       119.0313 
 1711   0.0000       4.374806       119.0445 
 1712   0.0000       4.380965       119.2121 
 1713   0.0000       4.384839       119.3175 
 1714   0.0000       4.390460       119.4705 
 1715   0.0000       4.393612       119.5562 
 1716   0.0000       4.398608       119.6922 
 1717   0.0000       4.402212       119.7903 
 1718   0.0000       4.409153       119.9792 
 1719   0.0000       4.413584       120.0997 
 1720   0.0000       4.421091       120.3040 
 1721   0.0000       4.428251       120.4988 
 1722   0.0000       4.430664       120.5645 
 1723   0.0000       4.437688       120.7556 
 1724   0.0000       4.443530       120.9146 
 1725   0.0000       4.450911       121.1154 
 1726   0.0000       4.459846       121.3586 
 1727   0.0000       4.464312       121.4801 
 1728   0.0000       4.475973       121.7974 
 1729   0.0000       4.478285       121.8603 
 1730   0.0000       4.484519       122.0300 
 1731   0.0000       4.489977       122.1785 
 1732   0.0000       4.492495       122.2470 
 1733   0.0000       4.498427       122.4084 
 1734   0.0000       4.506880       122.6384 
 1735   0.0000       4.512088       122.7801 
 1736   0.0000       4.512488       122.7910 
 1737   0.0000       4.518092       122.9435 
 1738   0.0000       4.522186       123.0549 
 1739   0.0000       4.525957       123.1575 
 1740   0.0000       4.533095       123.3518 
 1741   0.0000       4.541805       123.5888 
 1742   0.0000       4.550174       123.8165 
 1743   0.0000       4.555384       123.9583 
 1744   0.0000       4.562611       124.1549 
 1745   0.0000       4.565782       124.2413 
 1746   0.0000       4.572136       124.4142 
 1747   0.0000       4.577591       124.5626 
 1748   0.0000       4.579084       124.6032 
 1749   0.0000       4.581364       124.6653 
 1750   0.0000       4.592072       124.9566 
 1751   0.0000       4.597422       125.1022 
 1752   0.0000       4.603614       125.2707 
 1753   0.0000       4.607283       125.3705 
 1754   0.0000       4.609220       125.4233 
 1755   0.0000       4.616888       125.6319 
 1756   0.0000       4.619969       125.7158 
 1757   0.0000       4.622594       125.7872 
 1758   0.0000       4.631054       126.0174 
 1759   0.0000       4.634581       126.1134 
 1760   0.0000       4.635919       126.1498 
 1761   0.0000       4.644242       126.3762 
 1762   0.0000       4.649022       126.5063 
 1763   0.0000       4.656752       126.7167 
 1764   0.0000       4.660122       126.8084 
 1765   0.0000       4.661316       126.8408 
 1766   0.0000       4.665909       126.9658 
 1767   0.0000       4.670586       127.0931 
 1768   0.0000       4.675722       127.2329 
 1769   0.0000       4.680737       127.3693 
 1770   0.0000       4.685536       127.4999 
 1771   0.0000       4.693209       127.7087 
 1772   0.0000       4.695233       127.7638 
 1773   0.0000       4.695868       127.7811 
 1774   0.0000       4.702230       127.9542 
 1775   0.0000       4.709687       128.1571 
 1776   0.0000       4.714973       128.3009 
 1777   0.0000       4.717197       128.3615 
 1778   0.0000       4.721228       128.4712 
 1779   0.0000       4.723685       128.5380 
 1780   0.0000       4.727693       128.6471 
 1781   0.0000       4.730062       128.7115 
 1782   0.0000       4.734343       128.8280 
 1783   0.0000       4.735988       128.8728 
 1784   0.0000       4.737542       128.9151 
 1785   0.0000       4.740819       129.0042 
 1786   0.0000       4.742985       129.0632 
 1787   0.0000       4.743836       129.0863 
 1788   0.0000       4.745395       129.1287 
 1789   0.0000       4.746585       129.1611 
 1790   0.0000       4.750266       129.2613 
 1791   0.0000       4.751550       129.2963 
 1792   0.0000       4.756936       129.4428 
 1793   0.0000       4.757523       129.4588 
 1794   0.0000       4.759173       129.5037 
 1795   0.0000       4.761531       129.5678 
 1796   0.0000       4.763172       129.6125 
 1797   0.0000       4.767183       129.7217 
 1798   0.0000       4.767998       129.7438 
 1799   0.0000       4.769358       129.7808 
 1800   0.0000       4.772738       129.8728 
 1801   0.0000       4.776018       129.9621 
 1802   0.0000       4.777218       129.9947 
 1803   0.0000       4.777573       130.0044 
 1804   0.0000       4.778819       130.0383 
 1805   0.0000       4.780644       130.0879 
 1806   0.0000       4.783972       130.1785 
 1807   0.0000       4.786699       130.2527 
 1808   0.0000       4.789180       130.3202 
 1809   0.0000       4.794115       130.4545 
 1810   0.0000       4.796306       130.5141 
 1811   0.0000       4.797359       130.5428 
 1812   0.0000       4.800787       130.6361 
 1813   0.0000       4.803361       130.7061 
 1814   0.0000       4.804748       130.7438 
 1815   0.0000       4.806214       130.7837 
 1816   0.0000       4.809304       130.8678 
 1817   0.0000       4.810971       130.9132 
 1818   0.0000       4.816437       131.0619 
 1819   0.0000       4.818126       131.1079 
 1820   0.0000       4.822147       131.2173 
 1821   0.0000       4.825142       131.2988 
 1822   0.0000       4.826367       131.3321 
 1823   0.0000       4.832201       131.4909 
 1824   0.0000       4.832549       131.5003 
 1825   0.0000       4.834394       131.5506 
 1826   0.0000       4.838245       131.6554 
 1827   0.0000       4.840666       131.7212 
 1828   0.0000       4.847481       131.9067 
 1829   0.0000       4.849565       131.9634 
 1830   0.0000       4.855336       132.1204 
 1831   0.0000       4.857695       132.1846 
 1832   0.0000       4.858306       132.2012 
 1833   0.0000       4.863141       132.3328 
 1834   0.0000       4.866860       132.4340 
 1835   0.0000       4.870411       132.5306 
 1836   0.0000       4.874310       132.6367 
 1837   0.0000       4.876717       132.7022 
 1838   0.0000       4.883999       132.9004 
 1839   0.0000       4.887528       132.9964 
 1840   0.0000       4.891749       133.1113 
 1841   0.0000       4.895131       133.2033 
 1842   0.0000       4.897235       133.2605 
 1843   0.0000       4.898867       133.3050 
 1844   0.0000       4.901403       133.3739 
 1845   0.0000       4.907018       133.5268 
 1846   0.0000       4.908357       133.5632 
 1847   0.0000       4.909545       133.5955 
 1848   0.0000       4.915697       133.7629 
 1849   0.0000       4.920170       133.8846 
 1850   0.0000       4.921371       133.9173 
 1851   0.0000       4.929758       134.1455 
 1852   0.0000       4.931776       134.2004 
 1853   0.0000       4.934372       134.2711 
 1854   0.0000       4.937525       134.3569 
 1855   0.0000       4.945996       134.5874 
 1856   0.0000       4.948685       134.6606 
 1857   0.0000       4.954900       134.8297 
 1858   0.0000       4.956787       134.8810 
 1859   0.0000       4.964858       135.1007 
 1860   0.0000       4.967464       135.1716 
 1861   0.0000       4.969753       135.2339 
 1862   0.0000       4.975932       135.4020 
 1863   0.0000       4.977887       135.4552 
 1864   0.0000       4.980731       135.5326 
 1865   0.0000       4.984042       135.6227 
 1866   0.0000       4.991258       135.8190 
 1867   0.0000       4.993193       135.8717 
 1868   0.0000       4.997641       135.9927 
 1869   0.0000       5.001393       136.0948 
 1870   0.0000       5.012033       136.3844 
 1871   0.0000       5.015968       136.4914 
 1872   0.0000       5.018838       136.5695 
 1873   0.0000       5.019850       136.5971 
 1874   0.0000       5.024941       136.7356 
 1875   0.0000       5.028849       136.8419 
 1876   0.0000       5.033257       136.9619 
 1877   0.0000       5.036306       137.0449 
 1878   0.0000       5.042811       137.2219 
 1879   0.0000       5.044741       137.2744 
 1880   0.0000       5.053674       137.5175 
 1881   0.0000       5.059166       137.6669 
 1882   0.0000       5.061657       137.7347 
 1883   0.0000       5.065367       137.8356 
 1884   0.0000       5.072816       138.0383 
 1885   0.0000       5.077373       138.1623 
 1886   0.0000       5.080151       138.2379 
 1887   0.0000       5.081792       138.2826 
 1888   0.0000       5.088721       138.4711 
 1889   0.0000       5.090899       138.5304 
 1890   0.0000       5.093163       138.5920 
 1891   0.0000       5.095363       138.6519 
 1892   0.0000       5.097666       138.7146 
 1893   0.0000       5.100198       138.7834 
 1894   0.0000       5.102608       138.8490 
 1895   0.0000       5.112412       139.1158 
 1896   0.0000       5.114568       139.1745 
 1897   0.0000       5.122169       139.3813 
 1898   0.0000       5.127379       139.5231 
 1899   0.0000       5.131666       139.6397 
 1900   0.0000       5.136077       139.7598 
 1901   0.0000       5.140369       139.8766 
 1902   0.0000       5.153408       140.2314 
 1903   0.0000       5.154570       140.2630 
 1904   0.0000       5.158454       140.3687 
 1905   0.0000       5.172672       140.7556 
 1906   0.0000       5.174808       140.8137 
 1907   0.0000       5.178784       140.9219 
 1908   0.0000       5.181109       140.9851 
 1909   0.0000       5.188194       141.1779 
 1910   0.0000       5.193472       141.3216 
 1911   0.0000       5.195973       141.3896 
 1912   0.0000       5.204193       141.6133 
 1913   0.0000       5.208357       141.7266 
 1914   0.0000       5.210675       141.7897 
 1915   0.0000       5.224138       142.1560 
 1916   0.0000       5.228181       142.2660 
 1917   0.0000       5.232932       142.3953 
 1918   0.0000       5.237117       142.5092 
 1919   0.0000       5.241768       142.6358 
 1920   0.0000       5.243217       142.6752 
 1921   0.0000       5.248983       142.8321 
 1922   0.0000       5.250704       142.8789 
 1923   0.0000       5.252194       142.9195 
 1924   0.0000       5.269343       143.3861 
 1925   0.0000       5.276711       143.5866 
 1926   0.0000       5.280599       143.6924 
 1927   0.0000       5.289163       143.9254 
 1928   0.0000       5.295430       144.0960 
 1929   0.0000       5.297282       144.1464 
 1930   0.0000       5.299877       144.2170 
 1931   0.0000       5.307971       144.4372 
 1932   0.0000       5.311286       144.5274 
 1933   0.0000       5.313309       144.5825 
 1934   0.0000       5.324098       144.8761 
 1935   0.0000       5.328610       144.9988 
 1936   0.0000       5.334424       145.1571 
 1937   0.0000       5.342174       145.3679 
 1938   0.0000       5.347294       145.5073 
 1939   0.0000       5.380356       146.4069 
 1940   0.0000       5.388362       146.6248 
 1941   0.0000       5.408187       147.1642 
 1942   0.0000       5.420880       147.5096 
 1943   0.0000       5.427626       147.6932 
 1944   0.0000       5.439095       148.0053 
 1945   0.0000       5.450807       148.3240 
 1946   0.0000       5.463517       148.6699 
 1947   0.0000       5.469052       148.8205 
 1948   0.0000       5.478024       149.0646 
 1949   0.0000       5.497207       149.5866 
 1950   0.0000       5.516547       150.1129 
 1951   0.0000       5.524528       150.3301 
 1952   0.0000       5.529807       150.4737 
 1953   0.0000       5.539935       150.7493 
 1954   0.0000       5.563239       151.3834 
 1955   0.0000       5.571335       151.6037 
 1956   0.0000       5.577045       151.7591 
 1957   0.0000       5.592533       152.1806 
 1958   0.0000       5.609616       152.6454 
 1959   0.0000       5.629820       153.1952 
 1960   0.0000       5.631296       153.2354 
 1961   0.0000       5.641617       153.5162 
 1962   0.0000       5.648496       153.7034 
 1963   0.0000       5.656871       153.9313 
 1964   0.0000       5.668151       154.2382 
 1965   0.0000       5.671790       154.3373 
 1966   0.0000       5.677463       154.4916 
 1967   0.0000       5.685721       154.7163 
 1968   0.0000       5.694990       154.9686 
 1969   0.0000       5.696590       155.0121 
 1970   0.0000       5.712115       155.4345 
 1971   0.0000       5.713391       155.4693 
 1972   0.0000       5.727593       155.8557 
 1973   0.0000       5.738880       156.1629 
 1974   0.0000       5.757593       156.6721 
 1975   0.0000       5.765071       156.8756 
 1976   0.0000       5.775187       157.1508 
 1977   0.0000       5.788893       157.5238 
 1978   0.0000       5.799092       157.8013 
 1979   0.0000       5.805610       157.9787 
 1980   0.0000       5.810081       158.1003 
 1981   0.0000       5.820028       158.3710 
 1982   0.0000       5.830992       158.6694 
 1983   0.0000       5.844502       159.0370 
 1984   0.0000       5.850433       159.1984 
 1985   0.0000       5.862235       159.5195 
 1986   0.0000       5.869486       159.7168 
 1987   0.0000       5.890392       160.2857 
 1988   0.0000       5.905703       160.7023 
 1989   0.0000       5.911228       160.8527 
 1990   0.0000       5.913640       160.9183 
 1991   0.0000       5.917192       161.0150 
 1992   0.0000       5.928506       161.3228 
 1993   0.0000       5.936230       161.5330 
 1994   0.0000       5.946100       161.8016 
 1995   0.0000       5.950063       161.9094 
 1996   0.0000       5.958139       162.1292 
 1997   0.0000       5.961188       162.2122 
 1998   0.0000       5.965767       162.3368 
 1999   0.0000       5.970601       162.4683 
 2000   0.0000       5.982620       162.7954 
 2001   0.0000       5.986770       162.9083 
 2002   0.0000       5.990891       163.0204 
 2003   0.0000       5.999255       163.2480 
 2004   0.0000       6.003884       163.3740 
 2005   0.0000       6.005910       163.4291 
 2006   0.0000       6.009208       163.5189 
 2007   0.0000       6.012387       163.6054 
 2008   0.0000       6.017837       163.7537 
 2009   0.0000       6.019507       163.7991 
 2010   0.0000       6.024186       163.9264 
 2011   0.0000       6.029583       164.0733 
 2012   0.0000       6.031762       164.1326 
 2013   0.0000       6.035762       164.2414 
 2014   0.0000       6.043066       164.4402 
 2015   0.0000       6.045708       164.5121 
 2016   0.0000       6.048763       164.5952 
 2017   0.0000       6.053855       164.7338 
 2018   0.0000       6.055185       164.7700 
 2019   0.0000       6.057630       164.8365 
 2020   0.0000       6.062221       164.9614 
 2021   0.0000       6.063088       164.9850 
 2022   0.0000       6.065113       165.0401 
 2023   0.0000       6.070143       165.1770 
 2024   0.0000       6.074803       165.3038 
 2025   0.0000       6.076190       165.3415 
 2026   0.0000       6.082625       165.5166 
 2027   0.0000       6.093757       165.8196 
 2028   0.0000       6.094434       165.8380 
 2029   0.0000       6.101288       166.0245 
 2030   0.0000       6.109298       166.2425 
 2031   0.0000       6.111442       166.3008 
 2032   0.0000       6.120523       166.5479 
 2033   0.0000       6.124893       166.6668 
 2034   0.0000       6.130339       166.8150 
 2035   0.0000       6.135165       166.9463 
 2036   0.0000       6.139448       167.0629 
 2037   0.0000       6.156361       167.5231 
 2038   0.0000       6.159370       167.6050 
 2039   0.0000       6.166476       167.7984 
 2040   0.0000       6.176075       168.0595 
 2041   0.0000       6.181323       168.2023 
 2042   0.0000       6.182912       168.2456 
 2043   0.0000       6.201673       168.7561 
 2044   0.0000       6.216956       169.1720 
 2045   0.0000       6.222285       169.3170 
 2046   0.0000       6.224550       169.3786 
 2047   0.0000       6.230230       169.5332 
 2048   0.0000       6.233633       169.6258 
 2049   0.0000       6.238279       169.7522 
 2050   0.0000       6.242613       169.8701 
 2051   0.0000       6.251125       170.1018 
 2052   0.0000       6.260481       170.3563 
 2053   0.0000       6.269394       170.5989 
 2054   0.0000       6.274557       170.7394 
 2055   0.0000       6.281029       170.9155 
 2056   0.0000       6.285983       171.0503 
 2057   0.0000       6.289838       171.1552 
 2058   0.0000       6.294804       171.2903 
 2059   0.0000       6.295674       171.3140 
 2060   0.0000       6.298741       171.3975 
 2061   0.0000       6.302245       171.4928 
 2062   0.0000       6.319020       171.9493 
 2063   0.0000       6.322936       172.0558 
 2064   0.0000       6.333441       172.3417 
 2065   0.0000       6.334045       172.3581 
 2066   0.0000       6.345431       172.6679 
 2067   0.0000       6.349913       172.7899 
 2068   0.0000       6.369617       173.3261 
 2069   0.0000       6.385034       173.7456 
 2070   0.0000       6.387603       173.8155 
 2071   0.0000       6.394476       174.0025 
 2072   0.0000       6.402734       174.2273 
 2073   0.0000       6.405678       174.3074 
 2074   0.0000       6.409033       174.3986 
 2075   0.0000       6.424274       174.8134 
 2076   0.0000       6.427252       174.8944 
 2077   0.0000       6.439074       175.2161 
 2078   0.0000       6.449169       175.4908 
 2079   0.0000       6.454961       175.6484 
 2080   0.0000       6.456226       175.6828 
 2081   0.0000       6.462632       175.8572 
 2082   0.0000       6.465614       175.9383 
 2083   0.0000       6.473330       176.1483 
 2084   0.0000       6.476804       176.2428 
 2085   0.0000       6.489930       176.6000 
 2086   0.0000       6.491247       176.6358 
 2087   0.0000       6.500335       176.8831 
 2088   0.0000       6.505045       177.0113 
 2089   0.0000       6.516554       177.3244 
 2090   0.0000       6.520127       177.4217 
 2091   0.0000       6.524457       177.5395 
 2092   0.0000       6.527981       177.6354 
 2093   0.0000       6.533996       177.7991 
 2094   0.0000       6.536200       177.8591 
 2095   0.0000       6.538681       177.9266 
 2096   0.0000       6.540834       177.9851 
 2097   0.0000       6.543087       178.0465 
 2098   0.0000       6.544401       178.0822 
 2099   0.0000       6.549774       178.2284 
 2100   0.0000       6.552870       178.3127 
 2101   0.0000       6.555933       178.3960 
 2102   0.0000       6.559666       178.4976 
 2103   0.0000       6.562157       178.5654 
 2104   0.0000       6.564454       178.6279 
 2105   0.0000       6.567815       178.7193 
 2106   0.0000       6.569208       178.7572 
 2107   0.0000       6.574739       178.9077 
 2108   0.0000       6.576889       178.9663 
 2109   0.0000       6.581813       179.1002 
 2110   0.0000       6.585113       179.1900 
 2111   0.0000       6.585570       179.2025 
 2112   0.0000       6.589407       179.3069 
 2113   0.0000       6.592469       179.3902 
 2114   0.0000       6.593967       179.4310 
 2115   0.0000       6.595972       179.4855 
 2116   0.0000       6.598912       179.5655 
 2117   0.0000       6.600632       179.6123 
 2118   0.0000       6.604470       179.7168 
 2119   0.0000       6.607278       179.7932 
 2120   0.0000       6.608953       179.8387 
 2121   0.0000       6.610125       179.8706 
 2122   0.0000       6.613807       179.9708 
 2123   0.0000       6.615415       180.0146 
 2124   0.0000       6.616358       180.0403 
 2125   0.0000       6.617565       180.0731 
 2126   0.0000       6.621093       180.1691 
 2127   0.0000       6.622587       180.2097 
 2128   0.0000       6.626183       180.3076 
 2129   0.0000       6.627434       180.3417 
 2130   0.0000       6.629067       180.3861 
 2131   0.0000       6.630259       180.4185 
 2132   0.0000       6.632233       180.4722 
 2133   0.0000       6.634523       180.5345 
 2134   0.0000       6.637601       180.6183 
 2135   0.0000       6.640151       180.6877 
 2136   0.0000       6.645106       180.8225 
 2137   0.0000       6.645795       180.8413 
 2138   0.0000       6.646817       180.8691 
 2139   0.0000       6.648278       180.9088 
 2140   0.0000       6.650951       180.9816 
 2141   0.0000       6.651994       181.0099 
 2142   0.0000       6.654457       181.0770 
 2143   0.0000       6.655953       181.1177 
 2144   0.0000       6.657178       181.1510 
 2145   0.0000       6.660001       181.2279 
 2146   0.0000       6.661951       181.2809 
 2147   0.0000       6.663592       181.3255 
 2148   0.0000       6.665395       181.3746 
 2149   0.0000       6.668868       181.4691 
 2150   0.0000       6.668987       181.4724 
 2151   0.0000       6.671041       181.5283 
 2152   0.0000       6.672920       181.5794 
 2153   0.0000       6.675763       181.6567 
 2154   0.0000       6.678133       181.7212 
 2155   0.0000       6.681473       181.8121 
 2156   0.0000       6.682050       181.8278 
 2157   0.0000       6.682847       181.8495 
 2158   0.0000       6.687943       181.9882 
 2159   0.0000       6.689955       182.0429 
 2160   0.0000       6.696595       182.2236 
 2161   0.0000       6.697754       182.2552 
 2162   0.0000       6.698397       182.2726 
 2163   0.0000       6.699757       182.3096 
 2164   0.0000       6.702594       182.3869 
 2165   0.0000       6.704487       182.4384 
 2166   0.0000       6.708653       182.5517 
 2167   0.0000       6.710562       182.6037 
 2168   0.0000       6.717072       182.7808 
 2169   0.0000       6.721988       182.9146 
 2170   0.0000       6.722572       182.9305 
 2171   0.0000       6.724609       182.9859 
 2172   0.0000       6.726315       183.0323 
 2173   0.0000       6.728005       183.0783 
 2174   0.0000       6.732443       183.1991 
 2175   0.0000       6.733447       183.2264 
 2176   0.0000       6.734327       183.2503 
 2177   0.0000       6.740127       183.4082 
 2178   0.0000       6.740767       183.4256 
 2179   0.0000       6.743631       183.5035 
 2180   0.0000       6.745059       183.5424 
 2181   0.0000       6.746567       183.5834 
 2182   0.0000       6.749979       183.6763 
 2183   0.0000       6.750626       183.6939 
 2184   0.0000       6.752023       183.7319 
 2185   0.0000       6.754194       183.7910 
 2186   0.0000       6.756168       183.8447 
 2187   0.0000       6.758336       183.9037 
 2188   0.0000       6.761069       183.9780 
 2189   0.0000       6.762330       184.0123 
 2190   0.0000       6.765163       184.0894 
 2191   0.0000       6.765938       184.1105 
 2192   0.0000       6.770163       184.2255 
 2193   0.0000       6.771074       184.2503 
 2194   0.0000       6.772713       184.2949 
 2195   0.0000       6.775144       184.3610 
 2196   0.0000       6.777349       184.4210 
 2197   0.0000       6.782621       184.5645 
 2198   0.0000       6.783801       184.5966 
 2199   0.0000       6.786294       184.6645 
 2200   0.0000       6.787735       184.7036 
 2201   0.0000       6.791601       184.8089 
 2202   0.0000       6.794134       184.8778 
 2203   0.0000       6.794592       184.8903 
 2204   0.0000       6.797957       184.9818 
 2205   0.0000       6.798547       184.9979 
 2206   0.0000       6.800971       185.0638 
 2207   0.0000       6.804913       185.1711 
 2208   0.0000       6.808870       185.2788 
 2209   0.0000       6.811846       185.3598 
 2210   0.0000       6.812330       185.3729 
 2211   0.0000       6.813784       185.4125 
 2212   0.0000       6.817053       185.5014 
 2213   0.0000       6.820709       185.6009 
 2214   0.0000       6.824793       185.7121 
 2215   0.0000       6.826081       185.7471 
 2216   0.0000       6.826753       185.7654 
 2217   0.0000       6.830573       185.8693 
 2218   0.0000       6.832147       185.9122 
 2219   0.0000       6.836650       186.0347 
 2220   0.0000       6.839536       186.1132 
 2221   0.0000       6.840126       186.1293 
 2222   0.0000       6.841965       186.1793 
 2223   0.0000       6.847754       186.3369 
 2224   0.0000       6.850984       186.4248 
 2225   0.0000       6.854855       186.5301 
 2226   0.0000       6.858795       186.6373 
 2227   0.0000       6.860004       186.6702 
 2228   0.0000       6.861682       186.7159 
 2229   0.0000       6.866342       186.8427 
 2230   0.0000       6.868871       186.9115 
 2231   0.0000       6.871608       186.9859 
 2232   0.0000       6.876851       187.1286 
 2233   0.0000       6.878126       187.1633 
 2234   0.0000       6.881732       187.2615 
 2235   0.0000       6.886388       187.3882 
 2236   0.0000       6.889451       187.4715 
 2237   0.0000       6.893379       187.5784 
 2238   0.0000       6.893786       187.5894 
 2239   0.0000       6.899435       187.7432 
 2240   0.0000       6.904090       187.8698 
 2241   0.0000       6.908873       188.0000 
 2242   0.0000       6.911798       188.0796 
 2243   0.0000       6.913496       188.1258 
 2244   0.0000       6.915446       188.1789 
 2245   0.0000       6.925055       188.4403 
 2246   0.0000       6.925607       188.4554 
 2247   0.0000       6.935503       188.7246 
 2248   0.0000       6.944957       188.9819 
 2249   0.0000       6.947176       189.0423 
 2250   0.0000       6.950018       189.1196 
 2251   0.0000       6.952118       189.1767 
 2252   0.0000       6.962230       189.4519 
 2253   0.0000       6.964474       189.5130 
 2254   0.0000       6.970666       189.6815 
 2255   0.0000       6.977895       189.8782 
 2256   0.0000       6.980056       189.9370 
 2257   0.0000       6.983508       190.0309 
 2258   0.0000       6.992078       190.2641 
 2259   0.0000       6.999123       190.4558 
 2260   0.0000       7.005925       190.6409 
 2261   0.0000       7.012087       190.8086 
 2262   0.0000       7.014237       190.8671 
 2263   0.0000       7.018284       190.9772 
 2264   0.0000       7.023769       191.1265 
 2265   0.0000       7.032506       191.3642 
 2266   0.0000       7.035786       191.4535 
 2267   0.0000       7.044600       191.6933 
 2268   0.0000       7.046114       191.7345 
 2269   0.0000       7.049484       191.8262 
 2270   0.0000       7.053400       191.9328 
 2271   0.0000       7.057263       192.0379 
 2272   0.0000       7.063572       192.2096 
 2273   0.0000       7.066293       192.2836 
 2274   0.0000       7.072007       192.4391 
 2275   0.0000       7.079012       192.6297 
 2276   0.0000       7.099782       193.1949 
 2277   0.0000       7.111298       193.5082 
 2278   0.0000       7.113554       193.5696 
 2279   0.0000       7.116790       193.6577 
 2280   0.0000       7.126889       193.9325 
 2281   0.0000       7.148767       194.5278 
 2282   0.0000       7.161380       194.8711 
 2283   0.0000       7.163891       194.9394 
 2284   0.0000       7.165524       194.9838 
 2285   0.0000       7.172163       195.1645 
 2286   0.0000       7.196188       195.8182 
 2287   0.0000       7.208418       196.1510 
 2288   0.0000       7.224559       196.5902 
 2289   0.0000       7.235015       196.8748 
 2290   0.0000       7.245069       197.1483 
 2291   0.0000       7.246244       197.1803 
 2292   0.0000       7.251633       197.3270 
 2293   0.0000       7.260129       197.5582 
 2294   0.0000       7.268478       197.7853 
 2295   0.0000       7.273723       197.9281 
 2296   0.0000       7.276246       197.9967 
 2297   0.0000       7.280974       198.1254 
 2298   0.0000       7.287057       198.2909 
 2299   0.0000       7.293571       198.4682 
 2300   0.0000       7.298005       198.5888 
 2301   0.0000       7.302876       198.7214 
 2302   0.0000       7.307278       198.8411 
 2303   0.0000       7.310847       198.9382 
 2304   0.0000       7.314507       199.0378 
 2305   0.0000       7.319262       199.1672 
 2306   0.0000       7.324096       199.2988 
 2307   0.0000       7.330548       199.4743 
 2308   0.0000       7.334400       199.5792 
 2309   0.0000       7.341015       199.7592 
 2310   0.0000       7.349539       199.9911 
 2311   0.0000       7.356914       200.1918 
 2312   0.0000       7.361403       200.3140 
 2313   0.0000       7.369005       200.5208 
 2314   0.0000       7.374243       200.6633 
 2315   0.0000       7.380046       200.8213 
 2316   0.0000       7.384701       200.9479 
 2317   0.0000       7.394652       201.2187 
 2318   0.0000       7.399637       201.3544 
 2319   0.0000       7.401177       201.3963 
 2320   0.0000       7.404440       201.4851 
 2321   0.0000       7.410389       201.6469 
 2322   0.0000       7.413574       201.7336 
 2323   0.0000       7.419419       201.8927 
 2324   0.0000       7.425169       202.0491 
 2325   0.0000       7.431128       202.2113 
 2326   0.0000       7.434567       202.3048 
 2327   0.0000       7.440293       202.4607 
 2328   0.0000       7.449288       202.7054 
 2329   0.0000       7.455227       202.8670 
 2330   0.0000       7.461353       203.0337 
 2331   0.0000       7.468942       203.2402 
 2332   0.0000       7.477308       203.4679 
 2333   0.0000       7.487481       203.7447 
 2334   0.0000       7.489778       203.8072 
 2335   0.0000       7.493922       203.9200 
 2336   0.0000       7.500186       204.0904 
 2337   0.0000       7.502500       204.1534 
 2338   0.0000       7.508426       204.3147 
 2339   0.0000       7.520370       204.6397 
 2340   0.0000       7.526497       204.8064 
 2341   0.0000       7.531969       204.9553 
 2342   0.0000       7.547308       205.3727 
 2343   0.0000       7.563586       205.8156 
 2344   0.0000       7.566021       205.8819 
 2345   0.0000       7.570298       205.9983 
 2346   0.0000       7.587094       206.4553 
 2347   0.0000       7.609263       207.0586 
 2348   0.0000       7.627590       207.5573 
 2349   0.0000       7.660207       208.4448 
 2350   0.0000       7.679422       208.9677 
 2351   0.0000       7.690392       209.2662 
 2352   0.0000       7.961507       216.6436 
 2353   0.0000       8.012901       218.0421 
 2354   0.0000       8.052026       219.1068 
 2355   0.0000       8.060276       219.3313 
 2356   0.0000       8.087267       220.0657 
 2357   0.0000       8.091220       220.1733 
 2358   0.0000       8.123015       221.0385 
 2359   0.0000       8.131841       221.2786 
 2360   0.0000       8.136429       221.4035 
 2361   0.0000       8.142414       221.5663 
 2362   0.0000       8.158401       222.0014 
 2363   0.0000       8.175331       222.4621 
 2364   0.0000       8.182448       222.6557 
 2365   0.0000       8.183905       222.6954 
 2366   0.0000       8.196337       223.0337 
 2367   0.0000       8.231847       223.9999 
 2368   0.0000       8.236280       224.1206 
 2369   0.0000       8.237528       224.1545 
 2370   0.0000       8.252525       224.5626 
 2371   0.0000       8.267597       224.9727 
 2372   0.0000       8.280616       225.3270 
 2373   0.0000       8.299096       225.8299 
 2374   0.0000       8.319496       226.3850 
 2375   0.0000       8.326705       226.5812 
 2376   0.0000       8.331579       226.7138 
 2377   0.0000       8.356271       227.3857 
 2378   0.0000       8.376484       227.9357 
 2379   0.0000       8.392084       228.3602 
 2380   0.0000       8.403090       228.6597 
 2381   0.0000      12.405692       337.5761 
 2382   0.0000      12.886818       350.6681 
 2383   0.0000      12.920961       351.5972 
 2384   0.0000      13.174302       358.4910 
 2385   0.0000      13.231984       360.0606 
 2386   0.0000      13.304603       362.0366 
 2387   0.0000      13.350586       363.2879 
 2388   0.0000      13.361759       363.5920 
 2389   0.0000      13.401129       364.6633 
 2390   0.0000      13.419876       365.1734 
 2391   0.0000      13.477445       366.7399 
 2392   0.0000      13.576728       369.4416 
 2393   0.0000      13.625669       370.7733 
 2394   0.0000      13.737783       373.8241 
 2395   0.0000      13.790764       375.2658 
 2396   0.0000      13.845639       376.7590 
 2397   0.0000      13.967395       380.0721 
 2398   0.0000      14.104717       383.8089 
 2399   0.0000      14.126730       384.4079 
 2400   0.0000      14.221734       386.9931 
 2401   0.0000      14.303207       389.2100 
 2402   0.0000      14.509581       394.8258 
 2403   0.0000      14.727035       400.7430 
 2404   0.0000      14.780116       402.1874 
 2405   0.0000      14.815219       403.1426 
 2406   0.0000      15.069875       410.0721 
 2407   0.0000      15.156363       412.4256 
 2408   0.0000      15.176596       412.9762 
 2409   0.0000      15.229144       414.4061 
 2410   0.0000      15.893628       432.4876 
 2411   0.0000      16.305039       443.6827 
 2412   0.0000      16.496849       448.9021 
 2413   0.0000      16.860729       458.8038 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.307656
   1 H :    0.246308
   2 H :    0.194673
   3 C :   -0.103187
   4 H :    0.128217
   5 H :    0.220412
   6 C :   -0.214175
   7 H :    0.182158
   8 H :    0.171711
   9 C :   -0.379817
  10 H :    0.153543
  11 H :    0.172298
  12 O :   -0.573049
  13 H :    0.352387
  14 O :   -0.490949
  15 H :    0.213918
  16 O :   -0.616702
  17 H :    0.321970
  18 H :    0.273731
  19 O :   -0.646524
  20 H :    0.281288
  21 H :    0.307734
  22 O :   -0.523268
  23 H :    0.287828
  24 H :    0.271926
  25 O :   -0.544969
  26 H :    0.258774
  27 H :    0.275645
  28 O :   -0.435672
  29 H :    0.259819
  30 H :    0.200135
  31 O :   -0.559406
  32 H :    0.339105
  33 H :    0.232902
  34 O :   -0.452696
  35 H :    0.198364
  36 H :    0.241653
  37 O :   -0.590317
  38 H :    0.323549
  39 H :    0.284811
  40 O :   -0.632668
  41 H :    0.317742
  42 H :    0.308424
  43 O :   -0.607092
  44 H :    0.347767
  45 H :    0.268951
  46 O :   -0.591909
  47 H :    0.240002
  48 H :    0.316012
  49 O :   -0.599154
  50 H :    0.284174
  51 H :    0.291002
  52 O :   -0.455103
  53 H :    0.185790
  54 H :    0.270861
  55 O :   -0.491907
  56 H :    0.278670
  57 H :    0.258056
  58 O :   -0.377764
  59 H :    0.196476
  60 H :    0.226505
  61 O :   -0.590008
  62 H :    0.264251
  63 H :    0.340909
  64 O :   -0.565760
  65 H :    0.369697
  66 H :    0.202338
  67 O :   -0.548685
  68 H :    0.305863
  69 H :    0.249606
  70 O :   -0.685054
  71 H :    0.386007
  72 H :    0.288373
  73 O :   -0.562890
  74 H :    0.271146
  75 H :    0.295165
  76 O :   -0.608338
  77 H :    0.255767
  78 H :    0.304802
  79 O :   -0.606546
  80 H :    0.329171
  81 H :    0.271695
  82 O :   -0.410713
  83 H :    0.206615
  84 H :    0.213757
  85 O :   -0.580718
  86 H :    0.294234
  87 H :    0.281250
  88 O :   -0.561548
  89 H :    0.335603
  90 H :    0.235825
  91 O :   -0.595055
  92 H :    0.301636
  93 H :    0.309688
  94 O :   -0.540450
  95 H :    0.299560
  96 H :    0.251501
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.679230
   1 H :    0.149243
   2 H :    0.186288
   3 C :   -0.389981
   4 H :    0.196839
   5 H :    0.173136
   6 C :   -0.414046
   7 H :    0.150977
   8 H :    0.183195
   9 C :   -0.656349
  10 H :    0.158861
  11 H :    0.181944
  12 O :    0.259562
  13 H :   -0.051610
  14 O :    0.319432
  15 H :    0.015179
  16 O :    0.271246
  17 H :   -0.187829
  18 H :   -0.140269
  19 O :    0.199367
  20 H :   -0.095286
  21 H :   -0.145283
  22 O :    0.299319
  23 H :   -0.124185
  24 H :   -0.133680
  25 O :    0.308999
  26 H :   -0.144380
  27 H :   -0.187890
  28 O :    0.374314
  29 H :   -0.094303
  30 H :   -0.152023
  31 O :    0.209963
  32 H :   -0.039396
  33 H :   -0.169195
  34 O :    0.273005
  35 H :   -0.101227
  36 H :   -0.176801
  37 O :    0.121253
  38 H :   -0.042302
  39 H :   -0.099328
  40 O :    0.155638
  41 H :   -0.087467
  42 H :   -0.075359
  43 O :    0.176686
  44 H :   -0.066534
  45 H :   -0.077861
  46 O :    0.125386
  47 H :   -0.098607
  48 H :   -0.134967
  49 O :    0.169693
  50 H :   -0.084419
  51 H :   -0.177113
  52 O :    0.281190
  53 H :   -0.212169
  54 H :   -0.102237
  55 O :    0.280025
  56 H :   -0.078574
  57 H :   -0.078936
  58 O :    0.340902
  59 H :   -0.080101
  60 H :   -0.097826
  61 O :    0.241037
  62 H :   -0.136904
  63 H :   -0.045038
  64 O :    0.104094
  65 H :    0.040708
  66 H :   -0.127577
  67 O :    0.266381
  68 H :   -0.141619
  69 H :   -0.112467
  70 O :    0.177538
  71 H :   -0.023926
  72 H :   -0.146504
  73 O :    0.265533
  74 H :   -0.118248
  75 H :   -0.091415
  76 O :    0.156151
  77 H :   -0.085471
  78 H :   -0.203476
  79 O :    0.177386
  80 H :   -0.065928
  81 H :   -0.156943
  82 O :    0.359205
  83 H :   -0.105615
  84 H :   -0.221904
  85 O :    0.181770
  86 H :   -0.066601
  87 H :   -0.152669
  88 O :    0.276718
  89 H :   -0.053093
  90 H :   -0.165622
  91 O :    0.254469
  92 H :   -0.112712
  93 H :   -0.099073
  94 O :    0.215928
  95 H :   -0.072356
  96 H :   -0.096635
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.577630  s :     2.577630
      pz      :     0.860916  p :     2.523101
      px      :     0.822439
      py      :     0.839746
      dz2     :     0.309383  d :     1.073548
      dxz     :     0.254937
      dyz     :     0.175122
      dx2y2   :     0.214267
      dxy     :     0.119839
      f0      :     0.096025  f :     0.504951
      f+1     :     0.116007
      f-1     :     0.068437
      f+2     :     0.089711
      f-2     :     0.070250
      f+3     :     0.028623
      f-3     :     0.035898
  1 H s       :     0.681272  s :     0.681272
      pz      :     0.034716  p :     0.143130
      px      :     0.065926
      py      :     0.042488
      dz2     :     0.003456  d :     0.026355
      dxz     :     0.006908
      dyz     :     0.000870
      dx2y2   :     0.008066
      dxy     :     0.007055
  2 H s       :     0.654194  s :     0.654194
      pz      :     0.033019  p :     0.134089
      px      :     0.031383
      py      :     0.069687
      dz2     :     0.003228  d :     0.025429
      dxz     :     0.000359
      dyz     :     0.007267
      dx2y2   :     0.007258
      dxy     :     0.007316
  3 C s       :     2.572296  s :     2.572296
      pz      :     0.887158  p :     2.594965
      px      :     0.861049
      py      :     0.846758
      dz2     :     0.174045  d :     0.862662
      dxz     :     0.224939
      dyz     :     0.140074
      dx2y2   :     0.195602
      dxy     :     0.128002
      f0      :     0.060849  f :     0.360058
      f+1     :     0.057037
      f-1     :     0.063259
      f+2     :     0.042286
      f-2     :     0.051255
      f+3     :     0.042807
      f-3     :     0.042564
  4 H s       :     0.646870  s :     0.646870
      pz      :     0.033034  p :     0.131547
      px      :     0.035588
      py      :     0.062926
      dz2     :     0.002818  d :     0.024744
      dxz     :     0.001174
      dyz     :     0.006524
      dx2y2   :     0.007166
      dxy     :     0.007062
  5 H s       :     0.643120  s :     0.643120
      pz      :     0.055320  p :     0.154286
      px      :     0.060003
      py      :     0.038963
      dz2     :     0.007208  d :     0.029458
      dxz     :     0.007669
      dyz     :     0.002201
      dx2y2   :     0.006029
      dxy     :     0.006350
  6 C s       :     2.563522  s :     2.563522
      pz      :     0.886466  p :     2.606863
      px      :     0.875449
      py      :     0.844948
      dz2     :     0.202332  d :     0.883932
      dxz     :     0.249202
      dyz     :     0.114912
      dx2y2   :     0.177856
      dxy     :     0.139629
      f0      :     0.069143  f :     0.359730
      f+1     :     0.057557
      f-1     :     0.051878
      f+2     :     0.040354
      f-2     :     0.054092
      f+3     :     0.048667
      f-3     :     0.038039
  7 H s       :     0.651099  s :     0.651099
      pz      :     0.059691  p :     0.166229
      px      :     0.062826
      py      :     0.043712
      dz2     :     0.008356  d :     0.031695
      dxz     :     0.008469
      dyz     :     0.003169
      dx2y2   :     0.004827
      dxy     :     0.006873
  8 H s       :     0.636250  s :     0.636250
      pz      :     0.038854  p :     0.153151
      px      :     0.043684
      py      :     0.070612
      dz2     :     0.002805  d :     0.027404
      dxz     :     0.002185
      dyz     :     0.006484
      dx2y2   :     0.007957
      dxy     :     0.007973
  9 C s       :     2.590410  s :     2.590410
      pz      :     0.905725  p :     2.521592
      px      :     0.869703
      py      :     0.746164
      dz2     :     0.206679  d :     1.053033
      dxz     :     0.193443
      dyz     :     0.241076
      dx2y2   :     0.172237
      dxy     :     0.239599
      f0      :     0.086403  f :     0.491314
      f+1     :     0.047127
      f-1     :     0.077680
      f+2     :     0.068165
      f-2     :     0.056747
      f+3     :     0.062273
      f-3     :     0.092919
 10 H s       :     0.679385  s :     0.679385
      pz      :     0.036232  p :     0.136759
      px      :     0.060365
      py      :     0.040162
      dz2     :     0.002885  d :     0.024994
      dxz     :     0.006183
      dyz     :     0.001980
      dx2y2   :     0.006850
      dxy     :     0.007097
 11 H s       :     0.668205  s :     0.668205
      pz      :     0.048146  p :     0.127264
      px      :     0.050614
      py      :     0.028504
      dz2     :     0.005681  d :     0.022587
      dxz     :     0.006171
      dyz     :     0.003241
      dx2y2   :     0.003956
      dxy     :     0.003537
 12 O s       :     3.114629  s :     3.114629
      pz      :     1.477612  p :     4.204137
      px      :     1.358460
      py      :     1.368066
      dz2     :     0.039836  d :     0.345066
      dxz     :     0.040024
      dyz     :     0.084367
      dx2y2   :     0.088549
      dxy     :     0.092291
      f0      :     0.008410  f :     0.076606
      f+1     :     0.002705
      f-1     :     0.010164
      f+2     :     0.014728
      f-2     :     0.006460
      f+3     :     0.020392
      f-3     :     0.013746
 13 H s       :     0.539759  s :     0.539759
      pz      :     0.135309  p :     0.419714
      px      :     0.206490
      py      :     0.077915
      dz2     :     0.018998  d :     0.092137
      dxz     :     0.026640
      dyz     :     0.007035
      dx2y2   :     0.020275
      dxy     :     0.019188
 14 O s       :     3.111680  s :     3.111680
      pz      :     1.457922  p :     4.153958
      px      :     1.444427
      py      :     1.251609
      dz2     :     0.086380  d :     0.336009
      dxz     :     0.069036
      dyz     :     0.040180
      dx2y2   :     0.092345
      dxy     :     0.048068
      f0      :     0.011609  f :     0.078921
      f+1     :     0.014118
      f-1     :     0.006959
      f+2     :     0.014059
      f-2     :     0.011510
      f+3     :     0.012894
      f-3     :     0.007772
 15 H s       :     0.560385  s :     0.560385
      pz      :     0.081742  p :     0.333458
      px      :     0.086683
      py      :     0.165032
      dz2     :     0.009041  d :     0.090978
      dxz     :     0.001322
      dyz     :     0.027349
      dx2y2   :     0.025093
      dxy     :     0.028173
 16 O s       :     3.164305  s :     3.164305
      pz      :     1.529689  p :     4.428470
      px      :     1.303964
      py      :     1.594817
      dz2     :     0.023130  d :     0.117991
      dxz     :     0.034545
      dyz     :     0.014103
      dx2y2   :     0.036552
      dxy     :     0.009661
      f0      :     0.002685  f :     0.017989
      f+1     :     0.002833
      f-1     :     0.001293
      f+2     :     0.003929
      f-2     :     0.003193
      f+3     :     0.002183
      f-3     :     0.001873
 17 H s       :     0.621278  s :     0.621278
      pz      :     0.127014  p :     0.461995
      px      :     0.216071
      py      :     0.118910
      dz2     :     0.012025  d :     0.104557
      dxz     :     0.033017
      dyz     :     0.004033
      dx2y2   :     0.021773
      dxy     :     0.033708
 18 H s       :     0.608556  s :     0.608556
      pz      :     0.162048  p :     0.433038
      px      :     0.145994
      py      :     0.124997
      dz2     :     0.024358  d :     0.098675
      dxz     :     0.022101
      dyz     :     0.017549
      dx2y2   :     0.017215
      dxy     :     0.017453
 19 O s       :     3.206509  s :     3.206509
      pz      :     1.592339  p :     4.462405
      px      :     1.495271
      py      :     1.374795
      dz2     :     0.023095  d :     0.112780
      dxz     :     0.015154
      dyz     :     0.017463
      dx2y2   :     0.033922
      dxy     :     0.023147
      f0      :     0.001959  f :     0.018938
      f+1     :     0.000960
      f-1     :     0.002907
      f+2     :     0.002315
      f-2     :     0.001031
      f+3     :     0.002891
      f-3     :     0.006875
 20 H s       :     0.619174  s :     0.619174
      pz      :     0.105143  p :     0.379208
      px      :     0.094201
      py      :     0.179864
      dz2     :     0.009752  d :     0.096904
      dxz     :     0.001383
      dyz     :     0.031517
      dx2y2   :     0.024657
      dxy     :     0.029595
 21 H s       :     0.592045  s :     0.592045
      pz      :     0.125155  p :     0.461267
      px      :     0.228418
      py      :     0.107694
      dz2     :     0.012932  d :     0.091970
      dxz     :     0.025720
      dyz     :     0.006529
      dx2y2   :     0.026094
      dxy     :     0.020695
 22 O s       :     3.173337  s :     3.173337
      pz      :     1.293714  p :     4.397655
      px      :     1.553673
      py      :     1.550267
      dz2     :     0.025144  d :     0.108027
      dxz     :     0.037616
      dyz     :     0.013180
      dx2y2   :     0.024921
      dxy     :     0.007165
      f0      :     0.000597  f :     0.021663
      f+1     :     0.007153
      f-1     :     0.004219
      f+2     :     0.002135
      f-2     :     0.003863
      f+3     :     0.000908
      f-3     :     0.002789
 23 H s       :     0.613878  s :     0.613878
      pz      :     0.140059  p :     0.414892
      px      :     0.153486
      py      :     0.121347
      dz2     :     0.023393  d :     0.095414
      dxz     :     0.024735
      dyz     :     0.021140
      dx2y2   :     0.013663
      dxy     :     0.012483
 24 H s       :     0.618171  s :     0.618171
      pz      :     0.162744  p :     0.414720
      px      :     0.136399
      py      :     0.115577
      dz2     :     0.026033  d :     0.100789
      dxz     :     0.028891
      dyz     :     0.026518
      dx2y2   :     0.010228
      dxy     :     0.009120
 25 O s       :     3.165375  s :     3.165375
      pz      :     1.580454  p :     4.418414
      px      :     1.398666
      py      :     1.439294
      dz2     :     0.013201  d :     0.090198
      dxz     :     0.019702
      dyz     :     0.010132
      dx2y2   :     0.033072
      dxy     :     0.014092
      f0      :     0.001935  f :     0.017014
      f+1     :     0.000707
      f-1     :     0.001338
      f+2     :     0.004268
      f-2     :     0.001716
      f+3     :     0.005180
      f-3     :     0.001870
 26 H s       :     0.626375  s :     0.626375
      pz      :     0.121987  p :     0.415900
      px      :     0.094380
      py      :     0.199532
      dz2     :     0.010225  d :     0.102105
      dxz     :     0.006016
      dyz     :     0.030320
      dx2y2   :     0.030851
      dxy     :     0.024693
 27 H s       :     0.624295  s :     0.624295
      pz      :     0.143520  p :     0.458327
      px      :     0.217525
      py      :     0.097281
      dz2     :     0.017250  d :     0.105269
      dxz     :     0.032118
      dyz     :     0.005043
      dx2y2   :     0.023860
      dxy     :     0.026997
 28 O s       :     3.142567  s :     3.142567
      pz      :     1.521813  p :     4.353050
      px      :     1.420283
      py      :     1.410954
      dz2     :     0.004843  d :     0.108623
      dxz     :     0.029097
      dyz     :     0.025024
      dx2y2   :     0.042183
      dxy     :     0.007476
      f0      :     0.003302  f :     0.021446
      f+1     :     0.000772
      f-1     :     0.001082
      f+2     :     0.007807
      f-2     :     0.000851
      f+3     :     0.003006
      f-3     :     0.004626
 29 H s       :     0.611743  s :     0.611743
      pz      :     0.130193  p :     0.384836
      px      :     0.171920
      py      :     0.082724
      dz2     :     0.020151  d :     0.097723
      dxz     :     0.026781
      dyz     :     0.007830
      dx2y2   :     0.022599
      dxy     :     0.020362
 30 H s       :     0.627011  s :     0.627011
      pz      :     0.127893  p :     0.416841
      px      :     0.097946
      py      :     0.191002
      dz2     :     0.017852  d :     0.108171
      dxz     :     0.005512
      dyz     :     0.031285
      dx2y2   :     0.024994
      dxy     :     0.028528
 31 O s       :     3.209255  s :     3.209255
      pz      :     1.532064  p :     4.501990
      px      :     1.676052
      py      :     1.293875
      dz2     :     0.007459  d :     0.062297
      dxz     :     0.003503
      dyz     :     0.033102
      dx2y2   :     0.016831
      dxy     :     0.001402
      f0      :     0.002252  f :     0.016494
      f+1     :     0.000410
      f-1     :     0.005589
      f+2     :     0.004903
      f-2     :     0.000766
      f+3     :     0.001054
      f-3     :     0.001521
 32 H s       :     0.602481  s :     0.602481
      pz      :     0.109222  p :     0.346791
      px      :     0.102827
      py      :     0.134742
      dz2     :     0.011139  d :     0.090124
      dxz     :     0.005372
      dyz     :     0.028793
      dx2y2   :     0.018551
      dxy     :     0.026269
 33 H s       :     0.646374  s :     0.646374
      pz      :     0.169973  p :     0.414280
      px      :     0.131919
      py      :     0.112388
      dz2     :     0.030854  d :     0.108542
      dxz     :     0.023172
      dyz     :     0.024597
      dx2y2   :     0.013273
      dxy     :     0.016647
 34 O s       :     3.179979  s :     3.179979
      pz      :     1.457347  p :     4.434629
      px      :     1.375229
      py      :     1.602052
      dz2     :     0.021248  d :     0.093287
      dxz     :     0.036978
      dyz     :     0.003992
      dx2y2   :     0.008322
      dxy     :     0.022747
      f0      :     0.002525  f :     0.019101
      f+1     :     0.007771
      f-1     :     0.000864
      f+2     :     0.001869
      f-2     :     0.002131
      f+3     :     0.001317
      f-3     :     0.002623
 35 H s       :     0.637830  s :     0.637830
      pz      :     0.158221  p :     0.367463
      px      :     0.102605
      py      :     0.106637
      dz2     :     0.030092  d :     0.095935
      dxz     :     0.023671
      dyz     :     0.021090
      dx2y2   :     0.009794
      dxy     :     0.011288
 36 H s       :     0.617396  s :     0.617396
      pz      :     0.109495  p :     0.453500
      px      :     0.181177
      py      :     0.162829
      dz2     :     0.008991  d :     0.105905
      dxz     :     0.025688
      dyz     :     0.011852
      dx2y2   :     0.033438
      dxy     :     0.025936
 37 O s       :     3.253950  s :     3.253950
      pz      :     1.467847  p :     4.529787
      px      :     1.528744
      py      :     1.533196
      dz2     :     0.010830  d :     0.076428
      dxz     :     0.013472
      dyz     :     0.029409
      dx2y2   :     0.002770
      dxy     :     0.019946
      f0      :     0.002092  f :     0.018582
      f+1     :     0.000692
      f-1     :     0.003394
      f+2     :     0.002455
      f-2     :     0.005035
      f+3     :     0.002884
      f-3     :     0.002029
 38 H s       :     0.598780  s :     0.598780
      pz      :     0.123574  p :     0.352765
      px      :     0.094893
      py      :     0.134298
      dz2     :     0.024201  d :     0.090757
      dxz     :     0.015138
      dyz     :     0.024264
      dx2y2   :     0.013670
      dxy     :     0.013484
 39 H s       :     0.609160  s :     0.609160
      pz      :     0.100739  p :     0.395904
      px      :     0.135371
      py      :     0.159794
      dz2     :     0.015593  d :     0.094264
      dxz     :     0.013691
      dyz     :     0.016084
      dx2y2   :     0.025645
      dxy     :     0.023250
 40 O s       :     3.225299  s :     3.225299
      pz      :     1.547547  p :     4.544010
      px      :     1.585359
      py      :     1.411105
      dz2     :     0.006007  d :     0.059205
      dxz     :     0.013502
      dyz     :     0.010733
      dx2y2   :     0.023558
      dxy     :     0.005404
      f0      :     0.001321  f :     0.015848
      f+1     :     0.002258
      f-1     :     0.001546
      f+2     :     0.003615
      f-2     :     0.001604
      f+3     :     0.002212
      f-3     :     0.003291
 41 H s       :     0.616750  s :     0.616750
      pz      :     0.139128  p :     0.373142
      px      :     0.149708
      py      :     0.084306
      dz2     :     0.027110  d :     0.097575
      dxz     :     0.025082
      dyz     :     0.013178
      dx2y2   :     0.017737
      dxy     :     0.014468
 42 H s       :     0.607239  s :     0.607239
      pz      :     0.093704  p :     0.379451
      px      :     0.096004
      py      :     0.189744
      dz2     :     0.011595  d :     0.088668
      dxz     :     0.003239
      dyz     :     0.025288
      dx2y2   :     0.022398
      dxy     :     0.026147
 43 O s       :     3.224792  s :     3.224792
      pz      :     1.530019  p :     4.513783
      px      :     1.529939
      py      :     1.453826
      dz2     :     0.002268  d :     0.067278
      dxz     :     0.015778
      dyz     :     0.029692
      dx2y2   :     0.004398
      dxy     :     0.015142
      f0      :     0.002358  f :     0.017461
      f+1     :     0.001747
      f-1     :     0.002965
      f+2     :     0.002285
      f-2     :     0.005725
      f+3     :     0.000827
      f-3     :     0.001553
 44 H s       :     0.608707  s :     0.608707
      pz      :     0.132493  p :     0.362925
      px      :     0.127160
      py      :     0.103271
      dz2     :     0.018416  d :     0.094902
      dxz     :     0.021196
      dyz     :     0.017083
      dx2y2   :     0.022479
      dxy     :     0.015728
 45 H s       :     0.617323  s :     0.617323
      pz      :     0.136867  p :     0.364494
      px      :     0.101883
      py      :     0.125743
      dz2     :     0.020571  d :     0.096044
      dxz     :     0.015424
      dyz     :     0.024395
      dx2y2   :     0.019706
      dxy     :     0.015949
 46 O s       :     3.235833  s :     3.235833
      pz      :     1.525065  p :     4.550886
      px      :     1.329010
      py      :     1.696811
      dz2     :     0.010233  d :     0.068745
      dxz     :     0.032515
      dyz     :     0.004517
      dx2y2   :     0.018931
      dxy     :     0.002549
      f0      :     0.002856  f :     0.019150
      f+1     :     0.008100
      f-1     :     0.000270
      f+2     :     0.004534
      f-2     :     0.000720
      f+3     :     0.001471
      f-3     :     0.001200
 47 H s       :     0.614662  s :     0.614662
      pz      :     0.175793  p :     0.388419
      px      :     0.099680
      py      :     0.112946
      dz2     :     0.030802  d :     0.095527
      dxz     :     0.022636
      dyz     :     0.023334
      dx2y2   :     0.008457
      dxy     :     0.010298
 48 H s       :     0.580173  s :     0.580173
      pz      :     0.139826  p :     0.458749
      px      :     0.208298
      py      :     0.110625
      dz2     :     0.012176  d :     0.096044
      dxz     :     0.029595
      dyz     :     0.006764
      dx2y2   :     0.019288
      dxy     :     0.028221
 49 O s       :     3.222059  s :     3.222059
      pz      :     1.358193  p :     4.509652
      px      :     1.575752
      py      :     1.575707
      dz2     :     0.027009  d :     0.079550
      dxz     :     0.016533
      dyz     :     0.010271
      dx2y2   :     0.005506
      dxy     :     0.020230
      f0      :     0.005817  f :     0.019046
      f+1     :     0.005101
      f-1     :     0.001169
      f+2     :     0.000487
      f-2     :     0.002802
      f+3     :     0.001764
      f-3     :     0.001906
 50 H s       :     0.598854  s :     0.598854
      pz      :     0.186984  p :     0.397183
      px      :     0.114775
      py      :     0.095424
      dz2     :     0.027831  d :     0.088381
      dxz     :     0.029194
      dyz     :     0.027042
      dx2y2   :     0.002347
      dxy     :     0.001968
 51 H s       :     0.608987  s :     0.608987
      pz      :     0.111954  p :     0.465815
      px      :     0.173807
      py      :     0.180054
      dz2     :     0.016328  d :     0.102311
      dxz     :     0.015048
      dyz     :     0.014702
      dx2y2   :     0.032084
      dxy     :     0.024148
 52 O s       :     3.171771  s :     3.171771
      pz      :     1.515562  p :     4.454690
      px      :     1.293302
      py      :     1.645825
      dz2     :     0.004233  d :     0.073734
      dxz     :     0.038870
      dyz     :     0.003566
      dx2y2   :     0.021461
      dxy     :     0.005604
      f0      :     0.002228  f :     0.018616
      f+1     :     0.006378
      f-1     :     0.000220
      f+2     :     0.006070
      f-2     :     0.001464
      f+3     :     0.000769
      f-3     :     0.001486
 53 H s       :     0.649459  s :     0.649459
      pz      :     0.166030  p :     0.443089
      px      :     0.137054
      py      :     0.140004
      dz2     :     0.027381  d :     0.119622
      dxz     :     0.029383
      dyz     :     0.017493
      dx2y2   :     0.017689
      dxy     :     0.027675
 54 H s       :     0.607080  s :     0.607080
      pz      :     0.140266  p :     0.394928
      px      :     0.136672
      py      :     0.117990
      dz2     :     0.022278  d :     0.100228
      dxz     :     0.026766
      dyz     :     0.014701
      dx2y2   :     0.016245
      dxy     :     0.020238
 55 O s       :     3.187021  s :     3.187021
      pz      :     1.644831  p :     4.419550
      px      :     1.364531
      py      :     1.410188
      dz2     :     0.011950  d :     0.093226
      dxz     :     0.014196
      dyz     :     0.011560
      dx2y2   :     0.030926
      dxy     :     0.024595
      f0      :     0.002841  f :     0.020178
      f+1     :     0.000777
      f-1     :     0.000556
      f+2     :     0.004280
      f-2     :     0.002930
      f+3     :     0.004802
      f-3     :     0.003991
 56 H s       :     0.617890  s :     0.617890
      pz      :     0.119665  p :     0.362960
      px      :     0.080819
      py      :     0.162476
      dz2     :     0.013180  d :     0.097724
      dxz     :     0.005073
      dyz     :     0.029502
      dx2y2   :     0.027461
      dxy     :     0.022509
 57 H s       :     0.623090  s :     0.623090
      pz      :     0.114673  p :     0.359602
      px      :     0.162779
      py      :     0.082149
      dz2     :     0.011760  d :     0.096244
      dxz     :     0.030940
      dyz     :     0.003063
      dx2y2   :     0.026150
      dxy     :     0.024331
 58 O s       :     3.178952  s :     3.178952
      pz      :     1.376127  p :     4.353275
      px      :     1.570576
      py      :     1.406572
      dz2     :     0.031103  d :     0.104238
      dxz     :     0.014681
      dyz     :     0.016584
      dx2y2   :     0.023946
      dxy     :     0.017924
      f0      :     0.006551  f :     0.022633
      f+1     :     0.003214
      f-1     :     0.003750
      f+2     :     0.001048
      f-2     :     0.002027
      f+3     :     0.005331
      f-3     :     0.000712
 59 H s       :     0.620724  s :     0.620724
      pz      :     0.165829  p :     0.360862
      px      :     0.109108
      py      :     0.085925
      dz2     :     0.035022  d :     0.098515
      dxz     :     0.032196
      dyz     :     0.026064
      dx2y2   :     0.002752
      dxy     :     0.002482
 60 H s       :     0.621318  s :     0.621318
      pz      :     0.087212  p :     0.374994
      px      :     0.124922
      py      :     0.162860
      dz2     :     0.010907  d :     0.101513
      dxz     :     0.004883
      dyz     :     0.024012
      dx2y2   :     0.030241
      dxy     :     0.031470
 61 O s       :     3.191630  s :     3.191630
      pz      :     1.334947  p :     4.460724
      px      :     1.506330
      py      :     1.619448
      dz2     :     0.022860  d :     0.086450
      dxz     :     0.028451
      dyz     :     0.006353
      dx2y2   :     0.004407
      dxy     :     0.024379
      f0      :     0.003413  f :     0.020159
      f+1     :     0.006764
      f-1     :     0.000698
      f+2     :     0.003098
      f-2     :     0.003089
      f+3     :     0.000890
      f-3     :     0.002205
 62 H s       :     0.618361  s :     0.618361
      pz      :     0.173585  p :     0.415182
      px      :     0.129112
      py      :     0.112485
      dz2     :     0.029093  d :     0.103362
      dxz     :     0.031495
      dyz     :     0.029319
      dx2y2   :     0.006074
      dxy     :     0.007381
 63 H s       :     0.597912  s :     0.597912
      pz      :     0.093312  p :     0.353785
      px      :     0.146475
      py      :     0.113998
      dz2     :     0.019683  d :     0.093341
      dxz     :     0.020769
      dyz     :     0.012739
      dx2y2   :     0.019995
      dxy     :     0.020155
 64 O s       :     3.273624  s :     3.273624
      pz      :     1.479748  p :     4.529010
      px      :     1.560691
      py      :     1.488572
      dz2     :     0.017034  d :     0.075585
      dxz     :     0.011481
      dyz     :     0.012383
      dx2y2   :     0.003669
      dxy     :     0.031018
      f0      :     0.001016  f :     0.017688
      f+1     :     0.004512
      f-1     :     0.003143
      f+2     :     0.000328
      f-2     :     0.003346
      f+3     :     0.002702
      f-3     :     0.002641
 65 H s       :     0.584372  s :     0.584372
      pz      :     0.129778  p :     0.300044
      px      :     0.092186
      py      :     0.078080
      dz2     :     0.024129  d :     0.074877
      dxz     :     0.020633
      dyz     :     0.016585
      dx2y2   :     0.005950
      dxy     :     0.007579
 66 H s       :     0.642160  s :     0.642160
      pz      :     0.097234  p :     0.386219
      px      :     0.152325
      py      :     0.136660
      dz2     :     0.011188  d :     0.099199
      dxz     :     0.014020
      dyz     :     0.015437
      dx2y2   :     0.032356
      dxy     :     0.026199
 67 O s       :     3.185892  s :     3.185892
      pz      :     1.432541  p :     4.441202
      px      :     1.545243
      py      :     1.463419
      dz2     :     0.030592  d :     0.088065
      dxz     :     0.009277
      dyz     :     0.015343
      dx2y2   :     0.014343
      dxy     :     0.018510
      f0      :     0.004363  f :     0.018460
      f+1     :     0.002591
      f-1     :     0.004088
      f+2     :     0.000817
      f-2     :     0.001333
      f+3     :     0.004035
      f-3     :     0.001234
 68 H s       :     0.614552  s :     0.614552
      pz      :     0.212297  p :     0.429509
      px      :     0.105087
      py      :     0.112125
      dz2     :     0.034829  d :     0.097558
      dxz     :     0.028755
      dyz     :     0.025818
      dx2y2   :     0.003550
      dxy     :     0.004606
 69 H s       :     0.633580  s :     0.633580
      pz      :     0.088646  p :     0.378497
      px      :     0.140076
      py      :     0.149775
      dz2     :     0.010907  d :     0.100390
      dxz     :     0.010413
      dyz     :     0.018588
      dx2y2   :     0.033743
      dxy     :     0.026738
 70 O s       :     3.222604  s :     3.222604
      pz      :     1.406258  p :     4.502392
      px      :     1.646446
      py      :     1.449689
      dz2     :     0.037445  d :     0.081442
      dxz     :     0.005934
      dyz     :     0.010474
      dx2y2   :     0.020713
      dxy     :     0.006876
      f0      :     0.006667  f :     0.016023
      f+1     :     0.001261
      f-1     :     0.002564
      f+2     :     0.001532
      f-2     :     0.000283
      f+3     :     0.001682
      f-3     :     0.002035
 71 H s       :     0.601404  s :     0.601404
      pz      :     0.072934  p :     0.336776
      px      :     0.101131
      py      :     0.162711
      dz2     :     0.012040  d :     0.085746
      dxz     :     0.003546
      dyz     :     0.019957
      dx2y2   :     0.024647
      dxy     :     0.025556
 72 H s       :     0.619685  s :     0.619685
      pz      :     0.214861  p :     0.425620
      px      :     0.117436
      py      :     0.093323
      dz2     :     0.034400  d :     0.101199
      dxz     :     0.035960
      dyz     :     0.028954
      dx2y2   :     0.000990
      dxy     :     0.000894
 73 O s       :     3.194715  s :     3.194715
      pz      :     1.580755  p :     4.445710
      px      :     1.532682
      py      :     1.332273
      dz2     :     0.008782  d :     0.077352
      dxz     :     0.012914
      dyz     :     0.017272
      dx2y2   :     0.004595
      dxy     :     0.033789
      f0      :     0.001147  f :     0.016690
      f+1     :     0.001456
      f-1     :     0.002157
      f+2     :     0.000312
      f-2     :     0.004549
      f+3     :     0.004826
      f-3     :     0.002241
 74 H s       :     0.633146  s :     0.633146
      pz      :     0.108634  p :     0.382978
      px      :     0.143978
      py      :     0.130366
      dz2     :     0.009540  d :     0.102124
      dxz     :     0.013201
      dyz     :     0.022055
      dx2y2   :     0.029598
      dxy     :     0.027731
 75 H s       :     0.620211  s :     0.620211
      pz      :     0.129658  p :     0.372359
      px      :     0.126595
      py      :     0.116107
      dz2     :     0.021768  d :     0.098844
      dxz     :     0.015531
      dyz     :     0.019751
      dx2y2   :     0.019097
      dxy     :     0.022698
 76 O s       :     3.224357  s :     3.224357
      pz      :     1.635135  p :     4.529348
      px      :     1.544652
      py      :     1.349561
      dz2     :     0.010717  d :     0.072185
      dxz     :     0.007921
      dyz     :     0.006324
      dx2y2   :     0.027380
      dxy     :     0.019843
      f0      :     0.001243  f :     0.017959
      f+1     :     0.000800
      f-1     :     0.001876
      f+2     :     0.002307
      f-2     :     0.003254
      f+3     :     0.003698
      f-3     :     0.004780
 77 H s       :     0.627335  s :     0.627335
      pz      :     0.126138  p :     0.363792
      px      :     0.150475
      py      :     0.087179
      dz2     :     0.018190  d :     0.094344
      dxz     :     0.022213
      dyz     :     0.011275
      dx2y2   :     0.024572
      dxy     :     0.018094
 78 H s       :     0.600208  s :     0.600208
      pz      :     0.112815  p :     0.503072
      px      :     0.117603
      py      :     0.272654
      dz2     :     0.008776  d :     0.100195
      dxz     :     0.002144
      dyz     :     0.032467
      dx2y2   :     0.024116
      dxy     :     0.032692
 79 O s       :     3.211087  s :     3.211087
      pz      :     1.485698  p :     4.533052
      px      :     1.593372
      py      :     1.453982
      dz2     :     0.021693  d :     0.061868
      dxz     :     0.014190
      dyz     :     0.005245
      dx2y2   :     0.010616
      dxy     :     0.010125
      f0      :     0.002035  f :     0.016606
      f+1     :     0.004435
      f-1     :     0.003487
      f+2     :     0.001917
      f-2     :     0.000244
      f+3     :     0.002713
      f-3     :     0.001774
 80 H s       :     0.609125  s :     0.609125
      pz      :     0.087002  p :     0.362046
      px      :     0.106839
      py      :     0.168204
      dz2     :     0.008968  d :     0.094757
      dxz     :     0.003814
      dyz     :     0.024678
      dx2y2   :     0.029020
      dxy     :     0.028278
 81 H s       :     0.626417  s :     0.626417
      pz      :     0.199806  p :     0.427425
      px      :     0.131133
      py      :     0.096486
      dz2     :     0.035714  d :     0.103100
      dxz     :     0.028752
      dyz     :     0.024626
      dx2y2   :     0.007036
      dxy     :     0.006973
 82 O s       :     3.136343  s :     3.136343
      pz      :     1.421159  p :     4.389531
      px      :     1.442943
      py      :     1.525429
      dz2     :     0.009569  d :     0.097644
      dxz     :     0.023572
      dyz     :     0.029186
      dx2y2   :     0.023331
      dxy     :     0.011986
      f0      :     0.002314  f :     0.017276
      f+1     :     0.000814
      f-1     :     0.003581
      f+2     :     0.005389
      f-2     :     0.001105
      f+3     :     0.003075
      f-3     :     0.000998
 83 H s       :     0.627147  s :     0.627147
      pz      :     0.104855  p :     0.376548
      px      :     0.168390
      py      :     0.103303
      dz2     :     0.019321  d :     0.101920
      dxz     :     0.025482
      dyz     :     0.008369
      dx2y2   :     0.023222
      dxy     :     0.025526
 84 H s       :     0.633143  s :     0.633143
      pz      :     0.175586  p :     0.472815
      px      :     0.110048
      py      :     0.187181
      dz2     :     0.035488  d :     0.115946
      dxz     :     0.022831
      dyz     :     0.026074
      dx2y2   :     0.016051
      dxy     :     0.015501
 85 O s       :     3.210232  s :     3.210232
      pz      :     1.579039  p :     4.520716
      px      :     1.543144
      py      :     1.398533
      dz2     :     0.010870  d :     0.069728
      dxz     :     0.009317
      dyz     :     0.015820
      dx2y2   :     0.005298
      dxy     :     0.028423
      f0      :     0.000713  f :     0.017555
      f+1     :     0.002120
      f-1     :     0.002698
      f+2     :     0.000298
      f-2     :     0.004422
      f+3     :     0.003577
      f-3     :     0.003726
 86 H s       :     0.600241  s :     0.600241
      pz      :     0.091481  p :     0.376579
      px      :     0.142327
      py      :     0.142772
      dz2     :     0.009337  d :     0.089781
      dxz     :     0.013119
      dyz     :     0.015293
      dx2y2   :     0.027478
      dxy     :     0.024554
 87 H s       :     0.630909  s :     0.630909
      pz      :     0.148195  p :     0.411990
      px      :     0.142231
      py      :     0.121563
      dz2     :     0.029396  d :     0.109770
      dxz     :     0.020482
      dyz     :     0.019357
      dx2y2   :     0.019583
      dxy     :     0.020951
 88 O s       :     3.161165  s :     3.161165
      pz      :     1.617431  p :     4.440192
      px      :     1.430188
      py      :     1.392572
      dz2     :     0.012742  d :     0.103550
      dxz     :     0.013230
      dyz     :     0.018065
      dx2y2   :     0.033966
      dxy     :     0.025548
      f0      :     0.001937  f :     0.018376
      f+1     :     0.001765
      f-1     :     0.001334
      f+2     :     0.004605
      f-2     :     0.001048
      f+3     :     0.001713
      f-3     :     0.005973
 89 H s       :     0.601258  s :     0.601258
      pz      :     0.100448  p :     0.355861
      px      :     0.165800
      py      :     0.089614
      dz2     :     0.008259  d :     0.095974
      dxz     :     0.025488
      dyz     :     0.007366
      dx2y2   :     0.031074
      dxy     :     0.023788
 90 H s       :     0.627104  s :     0.627104
      pz      :     0.143704  p :     0.429684
      px      :     0.099267
      py      :     0.186713
      dz2     :     0.021724  d :     0.108833
      dxz     :     0.006844
      dyz     :     0.030799
      dx2y2   :     0.021801
      dxy     :     0.027665
 91 O s       :     3.192492  s :     3.192492
      pz      :     1.415410  p :     4.471207
      px      :     1.429633
      py      :     1.626165
      dz2     :     0.019231  d :     0.065604
      dxz     :     0.016183
      dyz     :     0.010666
      dx2y2   :     0.012270
      dxy     :     0.007254
      f0      :     0.002449  f :     0.016227
      f+1     :     0.002160
      f-1     :     0.003951
      f+2     :     0.001406
      f-2     :     0.002505
      f+3     :     0.001106
      f-3     :     0.002649
 92 H s       :     0.628096  s :     0.628096
      pz      :     0.092138  p :     0.382853
      px      :     0.166893
      py      :     0.123822
      dz2     :     0.013961  d :     0.101763
      dxz     :     0.024064
      dyz     :     0.006437
      dx2y2   :     0.027381
      dxy     :     0.029920
 93 H s       :     0.623989  s :     0.623989
      pz      :     0.159611  p :     0.376237
      px      :     0.088362
      py      :     0.128264
      dz2     :     0.033707  d :     0.098847
      dxz     :     0.022208
      dyz     :     0.028540
      dx2y2   :     0.007709
      dxy     :     0.006683
 94 O s       :     3.211624  s :     3.211624
      pz      :     1.358750  p :     4.488394
      px      :     1.557768
      py      :     1.571876
      dz2     :     0.010690  d :     0.067799
      dxz     :     0.016665
      dyz     :     0.024528
      dx2y2   :     0.012292
      dxy     :     0.003624
      f0      :     0.002010  f :     0.016255
      f+1     :     0.000498
      f-1     :     0.004770
      f+2     :     0.003502
      f-2     :     0.003152
      f+3     :     0.000480
      f-3     :     0.001842
 95 H s       :     0.620559  s :     0.620559
      pz      :     0.135520  p :     0.357520
      px      :     0.092641
      py      :     0.129360
      dz2     :     0.027305  d :     0.094277
      dxz     :     0.021444
      dyz     :     0.027805
      dx2y2   :     0.009525
      dxy     :     0.008199
 96 H s       :     0.630646  s :     0.630646
      pz      :     0.105617  p :     0.368643
      px      :     0.149973
      py      :     0.113053
      dz2     :     0.021471  d :     0.097345
      dxz     :     0.021528
      dyz     :     0.015628
      dx2y2   :     0.020134
      dxy     :     0.018584
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531 Q 
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535 Q 
536 Q 
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538 Q 
539 Q 
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541 Q 
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554 Q 
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560 Q 
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569 Q 
570 Q 
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580 Q 
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608 Q 
609 Q 
610 Q 
611 Q 
612 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      6.3077     6.0000    -0.3077     3.5875     3.5875     0.0000
  1 H      0.7537     1.0000     0.2463     0.8729     0.8729     0.0000
  2 H      0.8053     1.0000     0.1947     0.9787     0.9787     0.0000
  3 C      6.1032     6.0000    -0.1032     3.5275     3.5275    -0.0000
  4 H      0.8718     1.0000     0.1282     0.9978     0.9978    -0.0000
  5 H      0.7796     1.0000     0.2204     0.9681     0.9681    -0.0000
  6 C      6.2142     6.0000    -0.2142     3.6077     3.6077    -0.0000
  7 H      0.8178     1.0000     0.1822     0.9575     0.9575    -0.0000
  8 H      0.8283     1.0000     0.1717     0.9482     0.9482    -0.0000
  9 C      6.3798     6.0000    -0.3798     3.8196     3.8196    -0.0000
 10 H      0.8465     1.0000     0.1535     0.9683     0.9683    -0.0000
 11 H      0.8277     1.0000     0.1723     0.9672     0.9672    -0.0000
 12 O      8.5730     8.0000    -0.5730     1.9182     1.9182    -0.0000
 13 H      0.6476     1.0000     0.3524     0.8843     0.8843     0.0000
 14 O      8.4909     8.0000    -0.4909     1.6889     1.6889     0.0000
 15 H      0.7861     1.0000     0.2139     1.0130     1.0130     0.0000
 16 O      8.6167     8.0000    -0.6167     2.1659     2.1659    -0.0000
 17 H      0.6780     1.0000     0.3220     0.8813     0.8813    -0.0000
 18 H      0.7263     1.0000     0.2737     0.9565     0.9565    -0.0000
 19 O      8.6465     8.0000    -0.6465     2.0507     2.0507    -0.0000
 20 H      0.7187     1.0000     0.2813     0.9410     0.9410     0.0000
 21 H      0.6923     1.0000     0.3077     0.9292     0.9292    -0.0000
 22 O      8.5233     8.0000    -0.5233     2.0641     2.0641    -0.0000
 23 H      0.7122     1.0000     0.2878     0.9257     0.9257    -0.0000
 24 H      0.7281     1.0000     0.2719     0.9706     0.9706    -0.0000
 25 O      8.5450     8.0000    -0.5450     2.0242     2.0242    -0.0000
 26 H      0.7412     1.0000     0.2588     0.9520     0.9520    -0.0000
 27 H      0.7244     1.0000     0.2756     0.9406     0.9406    -0.0000
 28 O      8.4357     8.0000    -0.4357     2.0255     2.0255    -0.0000
 29 H      0.7402     1.0000     0.2598     0.9722     0.9722     0.0000
 30 H      0.7999     1.0000     0.2001     1.0014     1.0014     0.0000
 31 O      8.5594     8.0000    -0.5594     1.9131     1.9131    -0.0000
 32 H      0.6609     1.0000     0.3391     0.9286     0.9286     0.0000
 33 H      0.7671     1.0000     0.2329     1.0023     1.0023    -0.0000
 34 O      8.4527     8.0000    -0.4527     1.9212     1.9212    -0.0000
 35 H      0.8016     1.0000     0.1984     0.9968     0.9968     0.0000
 36 H      0.7583     1.0000     0.2417     0.9822     0.9822    -0.0000
 37 O      8.5903     8.0000    -0.5903     1.8544     1.8544    -0.0000
 38 H      0.6765     1.0000     0.3235     0.9496     0.9496    -0.0000
 39 H      0.7152     1.0000     0.2848     0.9585     0.9585    -0.0000
 40 O      8.6327     8.0000    -0.6327     1.8228     1.8228     0.0000
 41 H      0.6823     1.0000     0.3177     0.9052     0.9052    -0.0000
 42 H      0.6916     1.0000     0.3084     0.9366     0.9366     0.0000
 43 O      8.6071     8.0000    -0.6071     1.8645     1.8645    -0.0000
 44 H      0.6522     1.0000     0.3478     0.9070     0.9070    -0.0000
 45 H      0.7310     1.0000     0.2690     0.9411     0.9411    -0.0000
 46 O      8.5919     8.0000    -0.5919     1.7788     1.7788    -0.0000
 47 H      0.7600     1.0000     0.2400     0.9778     0.9778     0.0000
 48 H      0.6840     1.0000     0.3160     0.9615     0.9615    -0.0000
 49 O      8.5992     8.0000    -0.5992     1.8654     1.8654     0.0000
 50 H      0.7158     1.0000     0.2842     0.9213     0.9213    -0.0000
 51 H      0.7090     1.0000     0.2910     0.9444     0.9444     0.0000
 52 O      8.4551     8.0000    -0.4551     1.9282     1.9282    -0.0000
 53 H      0.8142     1.0000     0.1858     1.0391     1.0391    -0.0000
 54 H      0.7291     1.0000     0.2709     0.9984     0.9984    -0.0000
 55 O      8.4919     8.0000    -0.4919     1.9880     1.9880     0.0000
 56 H      0.7213     1.0000     0.2787     0.9733     0.9733     0.0000
 57 H      0.7419     1.0000     0.2581     0.9837     0.9837     0.0000
 58 O      8.3778     8.0000    -0.3778     1.9911     1.9911    -0.0000
 59 H      0.8035     1.0000     0.1965     1.0039     1.0039     0.0000
 60 H      0.7735     1.0000     0.2265     0.9902     0.9902    -0.0000
 61 O      8.5900     8.0000    -0.5900     1.8961     1.8961    -0.0000
 62 H      0.7357     1.0000     0.2643     0.9834     0.9834    -0.0000
 63 H      0.6591     1.0000     0.3409     0.9304     0.9304     0.0000
 64 O      8.5658     8.0000    -0.5658     1.9303     1.9303    -0.0000
 65 H      0.6303     1.0000     0.3697     0.8998     0.8998    -0.0000
 66 H      0.7977     1.0000     0.2023     0.9961     0.9961     0.0000
 67 O      8.5487     8.0000    -0.5487     1.8575     1.8575     0.0000
 68 H      0.6941     1.0000     0.3059     0.9318     0.9318     0.0000
 69 H      0.7504     1.0000     0.2496     0.9693     0.9693     0.0000
 70 O      8.6851     8.0000    -0.6851     1.7612     1.7612    -0.0000
 71 H      0.6140     1.0000     0.3860     0.8742     0.8742    -0.0000
 72 H      0.7116     1.0000     0.2884     0.9476     0.9476    -0.0000
 73 O      8.5629     8.0000    -0.5629     1.9215     1.9215     0.0000
 74 H      0.7289     1.0000     0.2711     0.9486     0.9486    -0.0000
 75 H      0.7048     1.0000     0.2952     0.9571     0.9571    -0.0000
 76 O      8.6083     8.0000    -0.6083     1.8683     1.8683    -0.0000
 77 H      0.7442     1.0000     0.2558     0.9866     0.9866    -0.0000
 78 H      0.6952     1.0000     0.3048     0.9620     0.9620     0.0000
 79 O      8.6065     8.0000    -0.6065     1.8770     1.8770    -0.0000
 80 H      0.6708     1.0000     0.3292     0.9387     0.9387    -0.0000
 81 H      0.7283     1.0000     0.2717     1.0111     1.0111    -0.0000
 82 O      8.4107     8.0000    -0.4107     2.0014     2.0014    -0.0000
 83 H      0.7934     1.0000     0.2066     0.9938     0.9938     0.0000
 84 H      0.7862     1.0000     0.2138     0.9988     0.9988     0.0000
 85 O      8.5807     8.0000    -0.5807     1.8630     1.8630    -0.0000
 86 H      0.7058     1.0000     0.2942     0.9857     0.9857    -0.0000
 87 H      0.7188     1.0000     0.2812     0.9842     0.9842    -0.0000
 88 O      8.5615     8.0000    -0.5615     1.8837     1.8837    -0.0000
 89 H      0.6644     1.0000     0.3356     0.9178     0.9178    -0.0000
 90 H      0.7642     1.0000     0.2358     1.0138     1.0138     0.0000
 91 O      8.5951     8.0000    -0.5951     1.8712     1.8712     0.0000
 92 H      0.6984     1.0000     0.3016     0.9453     0.9453    -0.0000
 93 H      0.6903     1.0000     0.3097     0.9202     0.9202     0.0000
 94 O      8.5405     8.0000    -0.5405     1.9024     1.9024    -0.0000
 95 H      0.7004     1.0000     0.2996     0.9357     0.9357    -0.0000
 96 H      0.7485     1.0000     0.2515     0.9790     0.9790    -0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9875 B(  0-C ,  2-H ) :   1.0649 B(  0-C ,  3-C ) :   0.6759 
B(  0-C , 14-O ) :   0.6307 B(  3-C ,  4-H ) :   0.9566 B(  3-C ,  5-H ) :   0.9888 
B(  3-C ,  6-C ) :   0.8669 B(  3-C ,  9-C ) :   0.1137 B(  6-C ,  7-H ) :   0.9984 
B(  6-C ,  8-H ) :   0.9818 B(  6-C ,  9-C ) :   0.6372 B(  9-C , 10-H ) :   1.0704 
B(  9-C , 11-H ) :   1.0400 B(  9-C , 12-O ) :   0.8649 B( 12-O , 13-H ) :   0.8962 
B( 12-O , 28-O ) :   0.1364 B( 14-O , 15-H ) :   0.9380 B( 16-O , 17-H ) :   0.9517 
B( 16-O , 18-H ) :   0.9514 B( 19-O , 20-H ) :   0.9374 B( 19-O , 21-H ) :   0.9124 
B( 22-O , 23-H ) :   0.9509 B( 22-O , 24-H ) :   0.9297 B( 25-O , 26-H ) :   0.9620 
B( 25-O , 27-H ) :   0.9204 B( 28-O , 29-H ) :   0.9471 B( 28-O , 30-H ) :   0.9850 
B( 31-O , 32-H ) :   0.9230 B( 31-O , 33-H ) :   0.9705 B( 34-O , 35-H ) :   0.9861 
B( 34-O , 36-H ) :   0.9374 B( 37-O , 38-H ) :   0.9417 B( 37-O , 39-H ) :   0.9064 
B( 40-O , 41-H ) :   0.9014 B( 40-O , 42-H ) :   0.8746 B( 43-O , 44-H ) :   0.9003 
B( 43-O , 45-H ) :   0.9321 B( 46-O , 47-H ) :   0.9114 B( 46-O , 48-H ) :   0.8693 
B( 49-O , 50-H ) :   0.9029 B( 49-O , 51-H ) :   0.9245 B( 52-O , 53-H ) :   1.0097 
B( 52-O , 54-H ) :   0.9287 B( 55-O , 56-H ) :   0.9585 B( 55-O , 57-H ) :   0.9669 
B( 58-O , 59-H ) :   0.9868 B( 58-O , 60-H ) :   0.9735 B( 61-O , 62-H ) :   0.9297 
B( 61-O , 63-H ) :   0.9218 B( 64-O , 65-H ) :   0.8952 B( 64-O , 66-H ) :   0.9888 
B( 67-O , 68-H ) :   0.8769 B( 67-O , 69-H ) :   0.9525 B( 70-O , 71-H ) :   0.8625 
B( 70-O , 72-H ) :   0.8822 B( 73-O , 74-H ) :   0.9452 B( 73-O , 75-H ) :   0.9531 
B( 76-O , 77-H ) :   0.9757 B( 76-O , 78-H ) :   0.8801 B( 79-O , 80-H ) :   0.9326 
B( 79-O , 81-H ) :   0.9475 B( 82-O , 83-H ) :   0.9822 B( 82-O , 84-H ) :   0.9639 
B( 85-O , 86-H ) :   0.9145 B( 85-O , 87-H ) :   0.9723 B( 88-O , 89-H ) :   0.9010 
B( 88-O , 90-H ) :   0.9432 B( 91-O , 92-H ) :   0.9341 B( 91-O , 93-H ) :   0.9132 
B( 94-O , 95-H ) :   0.9220 B( 94-O , 96-H ) :   0.9648 

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

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

Total SCF time: 0 days 0 hours 8 min 44 sec 

Total time                  ....     524.891 sec
Sum of individual times     ....     509.636 sec  ( 97.1%)

Fock matrix formation       ....     451.790 sec  ( 86.1%)
  Split-RI-J                ....      38.324 sec  (  8.5% of F)
  Chain of spheres X        ....     379.013 sec  ( 83.9% of F)
  XC integration            ....      27.673 sec  (  6.1% of F)
    Basis function eval.    ....       5.258 sec  ( 19.0% of XC)
    Density eval.           ....      11.189 sec  ( 40.4% of XC)
    XC-Functional eval.     ....       0.267 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.214 sec  ( 26.1% of XC)
Diagonalization             ....       9.389 sec  (  1.8%)
Density matrix formation    ....       1.673 sec  (  0.3%)
Population analysis         ....       2.821 sec  (  0.5%)
Initial guess               ....       4.711 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.978 sec  (  1.9%)
SOSCF solution              ....       9.561 sec  (  1.8%)
Grid generation             ....      19.712 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 946.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2539.369328283442
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2414
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 ( 22.7 sec)
RI-J gradient            (SHARK) ... done (  8.9 sec)
COSX-gradient                    ... done ( 99.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.009106403    0.028446180   -0.012739390
   2   H   :    0.006366369   -0.004776469    0.005270097
   3   H   :    0.002764063   -0.013636306   -0.002518266
   4   C   :    0.011302167   -0.008992361    0.009788807
   5   H   :   -0.007705391    0.020493912    0.000709213
   6   H   :    0.000437113   -0.004705070    0.013559823
   7   C   :   -0.023342559    0.015374543    0.004877925
   8   H   :    0.012945830   -0.009937017   -0.020288585
   9   H   :    0.003732156   -0.005785603    0.004034137
  10   C   :   -0.016463195    0.023796842    0.022972589
  11   H   :   -0.014810287   -0.001223710   -0.007729160
  12   H   :    0.019514439   -0.018445564   -0.015028334
  13   O   :    0.015816901   -0.013834349    0.009298993
  14   H   :   -0.005531439   -0.009417552    0.005687189
  15   O   :   -0.005037651   -0.025081854   -0.007641789
  16   H   :    0.006156426    0.019390063   -0.007998318
  17   O   :    0.017753935    0.002450879    0.024968236
  18   H   :   -0.016984699   -0.003142205   -0.015899708
  19   H   :   -0.004331720    0.003170189    0.003031060
  20   O   :   -0.009041312    0.001649460    0.004980929
  21   H   :   -0.002400689   -0.007538091    0.003057930
  22   H   :    0.014877166    0.008927552   -0.006855976
  23   O   :   -0.000670869    0.000406755    0.017277201
  24   H   :    0.003417460    0.001376839   -0.004750081
  25   H   :   -0.001577423    0.003169622   -0.014415500
  26   O   :    0.024421171    0.018213932   -0.013091385
  27   H   :    0.000970005   -0.015038591    0.002595027
  28   H   :   -0.026271029   -0.002098440    0.011137341
  29   O   :   -0.000939865    0.033123109    0.013448939
  30   H   :    0.001890214   -0.003595859    0.004769142
  31   H   :   -0.000422925   -0.028208358   -0.012533421
  32   O   :   -0.002155083    0.039076485   -0.015005277
  33   H   :   -0.006092284   -0.010282658   -0.005903031
  34   H   :    0.007183585   -0.022132299    0.018164973
  35   O   :   -0.031930941   -0.015934156    0.005835122
  36   H   :    0.008090552    0.000236662   -0.009071471
  37   H   :    0.019513898    0.014441322    0.002063317
  38   O   :    0.005773595   -0.038680305   -0.021587476
  39   H   :   -0.011152868    0.019977661    0.003028598
  40   H   :   -0.005386849    0.025011549    0.006227813
  41   O   :    0.003953265    0.022109055    0.015880887
  42   H   :   -0.006796603    0.001730819   -0.003772002
  43   H   :   -0.000821918   -0.025074207   -0.016213028
  44   O   :    0.002441958   -0.004959050   -0.015682602
  45   H   :   -0.002733998    0.000586344   -0.002120032
  46   H   :    0.002492395   -0.002668546    0.008493218
  47   O   :   -0.008510048    0.008623391    0.008869430
  48   H   :    0.007101138    0.000184011   -0.013401166
  49   H   :    0.002140276   -0.005619179   -0.008312973
  50   O   :    0.007521921   -0.001921682    0.032923972
  51   H   :   -0.013632885   -0.008638890   -0.019342918
  52   H   :    0.001093606    0.006655234   -0.018816840
  53   O   :    0.056879140    0.000215048    0.037870178
  54   H   :   -0.067708390    0.002581786   -0.039582074
  55   H   :    0.012540664    0.000448704    0.010717787
  56   O   :   -0.006118707    0.003746841    0.007669084
  57   H   :   -0.009493974   -0.003916671   -0.003526799
  58   H   :    0.006344311   -0.006947845   -0.002193806
  59   O   :   -0.000938332    0.000582253   -0.009561108
  60   H   :    0.001194570   -0.006823062    0.003058087
  61   H   :    0.003409864    0.017188427    0.008775773
  62   O   :    0.002870685    0.016908974    0.021556312
  63   H   :    0.003072463   -0.001701602   -0.021862036
  64   H   :    0.000652573   -0.000282992    0.004944572
  65   O   :   -0.034888565    0.019322014    0.050909811
  66   H   :    0.025039103   -0.015994910   -0.041050746
  67   H   :    0.005167147    0.000836200   -0.007046514
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 346   Q   :   -0.049060701    0.192708446   -0.093097434
 347   Q   :    0.008717649    0.113354218   -0.231984747
 348   Q   :   -0.167291116   -0.118443345    0.133803046
 349   Q   :    0.159709679   -0.002872522    0.094391499
 350   Q   :   -0.021277018    0.266385535    0.023142122
 351   Q   :    0.174993560   -0.186399296    0.135679111
 352   Q   :   -0.152482516   -0.089177085   -0.166345414
 353   Q   :   -0.115011039   -0.229679413   -0.038238352
 354   Q   :    0.260243321    0.060746032    0.004185275
 355   Q   :   -0.141018233    0.172004252    0.044684830
 356   Q   :   -0.159439135   -0.061898488    0.175789079
 357   Q   :   -0.002588192   -0.016044529   -0.230533795
 358   Q   :    0.165426168    0.086788264    0.053274529
 359   Q   :    0.048212193   -0.198020047    0.208859422
 360   Q   :    0.205324924    0.160492927   -0.134508993
 361   Q   :   -0.246286060    0.039334735   -0.075581110
 362   Q   :   -0.210624234   -0.114664441    0.151959027
 363   Q   :    0.279641828   -0.022157348    0.022834534
 364   Q   :   -0.071083464    0.122896908   -0.172722795
 365   Q   :   -0.033577054   -0.206952570   -0.251703051
 366   Q   :    0.224793111    0.122880618    0.093698983
 367   Q   :   -0.201241853    0.077942159    0.160245163
 368   Q   :    0.088361035    0.231223188    0.083084325
 369   Q   :   -0.255419478   -0.036453851   -0.163229711
 370   Q   :    0.156791728   -0.204265085    0.070122583
 371   Q   :    0.165905684   -0.122414704    0.194267547
 372   Q   :    0.067966519    0.221079139   -0.130354571
 373   Q   :   -0.233584854   -0.104512682   -0.051017604
 374   Q   :    0.220534285    0.006634720   -0.189436137
 375   Q   :   -0.100825118   -0.251003628    0.103192939
 376   Q   :   -0.112573170    0.241673198    0.100593410
 377   Q   :    0.174848353    0.254485657    0.131713123
 378   Q   :   -0.285250705   -0.012117231    0.068501057
 379   Q   :    0.118355953   -0.241941133   -0.199129292
 380   Q   :   -0.045786787    0.271186225   -0.053172995
 381   Q   :    0.190480224   -0.103837067    0.173815032
 382   Q   :   -0.139330770   -0.159240625   -0.117278926
 383   Q   :    0.184752280    0.007006447   -0.237176973
 384   Q   :   -0.087323510    0.237164191    0.132017888
 385   Q   :   -0.093755418   -0.249786413    0.104393415
 386   Q   :    0.012346572   -0.273468249   -0.029768062
 387   Q   :   -0.227626482    0.155394573    0.039746628
 388   Q   :    0.215353796    0.113796471   -0.010289455
 389   Q   :   -0.167452752   -0.180736271   -0.086799034
 390   Q   :    0.102839984    0.230598761   -0.138325681
 391   Q   :    0.065917690   -0.041217393    0.239352264
 392   Q   :   -0.284383357    0.011835245   -0.150381193
 393   Q   :    0.257741159   -0.035463776   -0.177815565
 394   Q   :    0.032406753    0.025997932    0.327279172
 395   Q   :    0.073519630    0.157483739   -0.231438040
 396   Q   :   -0.064634628   -0.291115751   -0.002663148
 397   Q   :   -0.023047033    0.125476426    0.230683126
 398   Q   :    0.103521643   -0.147273481   -0.195790528
 399   Q   :   -0.041623239    0.274123989   -0.003016020
 400   Q   :   -0.071324211   -0.125802372    0.200209836
 401   Q   :   -0.283336828   -0.084690515   -0.090037011
 402   Q   :    0.067206918    0.265906765   -0.037120322
 403   Q   :    0.218035958   -0.177136323    0.128803670
 404   Q   :    0.025293721    0.151835482   -0.194895269
 405   Q   :    0.078207620   -0.247757287    0.019121141
 406   Q   :   -0.100626864    0.093896668    0.180040120
 407   Q   :    0.240813318   -0.138532899   -0.058525610
 408   Q   :   -0.037824424    0.211668468    0.226211082
 409   Q   :   -0.212955158   -0.063253319   -0.171942017
 410   Q   :   -0.079507204   -0.246204169    0.157169575
 411   Q   :    0.240276862   -0.000968170   -0.202177546
 412   Q   :   -0.165497303    0.247914115    0.047691861
 413   Q   :    0.119618560   -0.185176926    0.150815891
 414   Q   :    0.002557362    0.287997619    0.071175947
 415   Q   :   -0.111756325   -0.105583732   -0.218874057
 416   Q   :    0.046673402    0.024438736   -0.298242614
 417   Q   :   -0.160068786    0.157707155    0.145544367
 418   Q   :    0.114560771   -0.177675480    0.146658623
 419   Q   :   -0.070284604    0.101128646    0.209282563
 420   Q   :   -0.110657413   -0.226151443   -0.128548066
 421   Q   :    0.177663575    0.114428384   -0.086753291
 422   Q   :   -0.207632582    0.074445068   -0.210349906
 423   Q   :   -0.108646996   -0.095440897    0.259009058
 424   Q   :    0.310855884    0.024803713   -0.046966290
 425   Q   :    0.083038681   -0.191383297   -0.142887037
 426   Q   :    0.035009949    0.257603203   -0.046066654
 427   Q   :   -0.105116788   -0.070142658    0.183595065
 428   Q   :    0.255909144    0.025088131   -0.068322293
 429   Q   :   -0.075562554   -0.152325280    0.222361471
 430   Q   :   -0.173284534    0.121190650   -0.149397047
 431   Q   :    0.197467607    0.236005291   -0.046594156
 432   Q   :   -0.178081567   -0.110010069   -0.202427738
 433   Q   :   -0.018131392   -0.121007042    0.240032859
 434   Q   :   -0.158953875    0.214464519   -0.019157845
 435   Q   :   -0.068347909   -0.241845850    0.002377223
 436   Q   :    0.218062823    0.019827972    0.023525306
 437   Q   :    0.091089923    0.227860219   -0.025010818
 438   Q   :   -0.129664275   -0.142651629   -0.174353917
 439   Q   :    0.033234270   -0.086099352    0.201141678
 440   Q   :    0.053365068   -0.009527104    0.297875778
 441   Q   :    0.064728302    0.252642176   -0.165783702
 442   Q   :   -0.110005023   -0.235447544   -0.135943764
 443   Q   :    0.144159130   -0.108660911   -0.193414489
 444   Q   :    0.029398828   -0.067410625    0.288279126
 445   Q   :   -0.177624666    0.177709763   -0.091421389
 446   Q   :    0.068392474    0.151751103    0.242896914
 447   Q   :    0.211696381   -0.160822516   -0.151969362
 448   Q   :   -0.271104400    0.006845318   -0.086112037
 449   Q   :   -0.058934916   -0.136816331   -0.233192017
 450   Q   :    0.267459805    0.015853283    0.094409879
 451   Q   :   -0.195367179    0.112345111    0.133209664
 452   Q   :    0.186823758    0.154390066   -0.115923493
 453   Q   :   -0.055616655   -0.017742549    0.266332999
 454   Q   :   -0.130926279   -0.126480947   -0.141506337
 455   Q   :    0.243465831   -0.082271388    0.172706523
 456   Q   :   -0.069643528   -0.127934194   -0.222099680
 457   Q   :   -0.170207559    0.202672995    0.059573515
 458   Q   :   -0.273881777   -0.030398736   -0.001387440
 459   Q   :    0.194013658   -0.218191922    0.046457882
 460   Q   :    0.086111063    0.240597117   -0.050901377
 461   Q   :    0.031393543   -0.210784984   -0.126444436
 462   Q   :   -0.134371478    0.172853360   -0.007493243
 463   Q   :    0.104786770    0.041315638    0.142543330
 464   Q   :    0.260571499   -0.074057962    0.090432018
 465   Q   :   -0.054351712    0.176923297   -0.197104067
 466   Q   :   -0.203416001   -0.103223305    0.119758861
 467   Q   :    0.147048421   -0.200068493   -0.047811334
 468   Q   :    0.031465142    0.229446036   -0.098478049
 469   Q   :   -0.179253824   -0.025233486    0.143542058
 470   Q   :   -0.249381044    0.157179676   -0.017768269
 471   Q   :    0.232837103    0.103354864    0.075368740
 472   Q   :    0.007260790   -0.254697877   -0.054975575
 473   Q   :   -0.063647294   -0.281618161    0.000217986
 474   Q   :    0.062782925    0.128800527   -0.248015231
 475   Q   :    0.009119888    0.155970565    0.244228302
 476   Q   :   -0.245697559    0.037217941    0.156519467
 477   Q   :    0.239816282    0.062335867    0.083606214
 478   Q   :    0.001792271   -0.090149820   -0.233274861
 479   Q   :   -0.123429611   -0.075742478    0.213660395
 480   Q   :   -0.052468366    0.279454884   -0.138696751
 481   Q   :    0.174443511   -0.200369260   -0.082588005
 482   Q   :    0.256334352   -0.064334635   -0.053604515
 483   Q   :   -0.157041051    0.093258224   -0.122387370
 484   Q   :   -0.087230385   -0.035429666    0.170550354
 485   Q   :    0.083952618   -0.024431484   -0.263756350
 486   Q   :    0.172639077    0.052319257    0.224287253
 487   Q   :   -0.245354637   -0.027142693    0.036042046
 488   Q   :   -0.283837174    0.019468271   -0.113564444
 489   Q   :    0.184302497    0.218868426    0.006675544
 490   Q   :    0.098154669   -0.243646381    0.108275991
 491   Q   :   -0.140661190   -0.117281361   -0.234143576
 492   Q   :    0.265773043   -0.009864954    0.057375627
 493   Q   :   -0.136682838    0.115055537    0.172887761
 494   Q   :    0.045778224    0.254592572   -0.111655433
 495   Q   :   -0.132872948   -0.227923844   -0.127497070
 496   Q   :    0.076395903   -0.029869704    0.240189938
 497   Q   :    0.215816017   -0.109758635    0.128045610
 498   Q   :   -0.058035246    0.001703667   -0.244193861
 499   Q   :   -0.161681508    0.118584063    0.121716754
 500   Q   :    0.146319355   -0.181166473    0.167687500
 501   Q   :   -0.067796733    0.240870243    0.057226263
 502   Q   :   -0.074990317   -0.060979020   -0.219258249
 503   Q   :    0.068810644    0.232024075    0.189112092
 504   Q   :   -0.163063971   -0.217354781    0.109719466
 505   Q   :    0.086604631   -0.007930191   -0.294379025
 506   Q   :    0.094552660   -0.233538727    0.072319545
 507   Q   :   -0.070171833    0.076107296   -0.239831487
 508   Q   :   -0.016976947    0.167235090    0.165491711
 509   Q   :   -0.140652634    0.074941932    0.187227501
 510   Q   :    0.248059885   -0.142637427    0.032403462
 511   Q   :   -0.089247882    0.066090808   -0.226489568
 512   Q   :    0.230929102    0.183631477    0.034806433
 513   Q   :   -0.001879593   -0.284192326    0.058225935
 514   Q   :   -0.230792549    0.110532140   -0.092434229
 515   Q   :   -0.093410873   -0.256049767    0.031329796
 516   Q   :    0.155751118    0.096103126   -0.220200266
 517   Q   :   -0.070818089    0.148461253    0.191627972
 518   Q   :    0.227537866    0.064412008    0.128887104
 519   Q   :   -0.229916379    0.144360338    0.006641384
 520   Q   :    0.015806305   -0.202030575   -0.129700920
 521   Q   :    0.025955452   -0.223158380    0.134391169
 522   Q   :   -0.200835819    0.105014609   -0.171827722
 523   Q   :    0.166049094    0.122211553    0.026366557
 524   Q   :    0.130210618    0.192636383    0.155966713
 525   Q   :   -0.253014588   -0.156770378    0.103077622
 526   Q   :    0.119433042   -0.045380549   -0.262856201
 527   Q   :   -0.260115060    0.077279889    0.084113884
 528   Q   :    0.174630247    0.179060159   -0.127543238
 529   Q   :    0.083026881   -0.256172084    0.044703977
 530   Q   :   -0.162156874   -0.018453313    0.202239800
 531   Q   :    0.275842198    0.111411875    0.012670281
 532   Q   :   -0.116763311   -0.078851875   -0.215999319
 533   Q   :   -0.197758589   -0.002455642   -0.202311443
 534   Q   :    0.267643128   -0.097531492   -0.024956012
 535   Q   :   -0.071455968    0.100175345    0.219895723
 536   Q   :   -0.096647366    0.257508133   -0.071921893
 537   Q   :    0.094697758   -0.088293027    0.215726351
 538   Q   :   -0.004136514   -0.149262662   -0.141049945
 539   Q   :   -0.036931333   -0.066336688    0.274426255
 540   Q   :    0.268242525    0.085209075   -0.094341508
 541   Q   :   -0.228321195   -0.017203770   -0.185232442
 542   Q   :    0.241657197   -0.045165229    0.114518831
 543   Q   :   -0.216020446   -0.022840724    0.130966125
 544   Q   :   -0.016991778    0.064138483   -0.237387332
 545   Q   :    0.180874400   -0.174612516    0.044452720
 546   Q   :   -0.211231480   -0.031424869   -0.140473823
 547   Q   :    0.027368948    0.201831538    0.105897089
 548   Q   :   -0.199003404    0.027514212    0.215665036
 549   Q   :    0.273832186   -0.102071439    0.060524589
 550   Q   :   -0.068160784    0.070839376   -0.272859135
 551   Q   :    0.243994239    0.032978926    0.075442348
 552   Q   :   -0.206619664    0.193245543    0.051228419
 553   Q   :   -0.046335973   -0.220649200   -0.130601135
 554   Q   :    0.164413026   -0.058307229   -0.207443291
 555   Q   :    0.045632625   -0.061467906    0.290139332
 556   Q   :   -0.204972281    0.120914016   -0.070264132
 557   Q   :   -0.050247920   -0.194861190    0.098296865
 558   Q   :   -0.017803804    0.103301964   -0.227557406
 559   Q   :    0.064392570    0.106424370    0.115114803
 560   Q   :   -0.050253456   -0.140156420    0.254122152
 561   Q   :   -0.074487607   -0.088621912   -0.263833199
 562   Q   :    0.130569628    0.216505607    0.003578276
 563   Q   :   -0.235618611   -0.052683622    0.115267800
 564   Q   :    0.036428341    0.088872862   -0.247120078
 565   Q   :    0.196713109   -0.048639862    0.133147541
 566   Q   :    0.184852165    0.191603584    0.093840372
 567   Q   :   -0.045161750   -0.248284123    0.096966702
 568   Q   :   -0.147500934    0.059956640   -0.200201405
 569   Q   :   -0.120692509    0.082720786    0.237715170
 570   Q   :    0.145049217   -0.232395639   -0.014274655
 571   Q   :   -0.013418578    0.152225211   -0.231802052
 572   Q   :   -0.070655953    0.111877530    0.268937863
 573   Q   :    0.002422385   -0.294263242   -0.032098329
 574   Q   :    0.069318524    0.166827039   -0.238634662
 575   Q   :   -0.206328509   -0.030114151    0.159230903
 576   Q   :   -0.000707892   -0.099623853   -0.253936042
 577   Q   :    0.210136085    0.132465197    0.086823016
 578   Q   :   -0.143624897   -0.117378457    0.239263305
 579   Q   :   -0.152586174    0.134940230   -0.226703209
 580   Q   :    0.312636566   -0.011345427   -0.019267771
 581   Q   :    0.050914016    0.033862599   -0.232128976
 582   Q   :    0.067652132    0.134555754    0.217650612
 583   Q   :   -0.115871953   -0.177737459    0.026256093
 584   Q   :   -0.218010869    0.129785884   -0.081102742
 585   Q   :    0.240543305   -0.019460053   -0.136390493
 586   Q   :   -0.021354752   -0.126508861    0.207682201
 587   Q   :   -0.251792187    0.030383671   -0.131269935
 588   Q   :    0.206062198    0.178147642    0.037541730
 589   Q   :    0.053207438   -0.204141209    0.089689816
 590   Q   :   -0.073691497    0.263451139   -0.041247930
 591   Q   :    0.040367934   -0.128871482    0.274925022
 592   Q   :    0.030882488   -0.133715027   -0.228475906
 593   Q   :    0.035995561   -0.268266795   -0.045874726
 594   Q   :   -0.204427621    0.153114594   -0.094567641
 595   Q   :    0.174033156    0.105931678    0.141583377
 596   Q   :   -0.030776840    0.069484792    0.252636122
 597   Q   :    0.106167982   -0.216678325   -0.139733071
 598   Q   :   -0.075447063    0.140065444   -0.113657024
 599   Q   :    0.088635070    0.153334057   -0.234780669
 600   Q   :   -0.073516909    0.096562026    0.246262573
 601   Q   :   -0.013771343   -0.244197746   -0.013265681
 602   Q   :   -0.154881516   -0.217721102   -0.105213654
 603   Q   :   -0.014440116    0.062213832    0.254696064
 604   Q   :    0.172110865    0.144014178   -0.148509339
 605   Q   :   -0.207826750   -0.013685866   -0.218090974
 606   Q   :   -0.025960709   -0.073794630    0.254499100
 607   Q   :    0.237230604    0.092622775   -0.042073286
 608   Q   :    0.074977654   -0.257121306    0.011799514
 609   Q   :    0.165146590    0.185325904   -0.084141221
 610   Q   :   -0.237402445    0.077614498    0.067129974
 611   Q   :   -0.231729508    0.139902460   -0.155378037
 612   Q   :    0.028414747    0.062276925    0.293256846
 613   Q   :    0.197442308   -0.200638072   -0.135634177

Difference to translation invariance:
           :   -0.0001818517   -0.0001464260    0.0001643744

Difference to rotation invariance:
           :    0.0135324435   -0.0109328137    0.0035989958

Norm of the cartesian gradient     ...    6.2419146942
RMS gradient                       ...    0.1455549450
MAX gradient                       ...    0.3272791716

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

Total SCF gradient time            ...      163.494 sec

One electron gradient       ....      22.677 sec  ( 13.9%)
RI-J Coulomb gradient       ....       8.857 sec  (  5.4%)
COSX gradient               ....      99.285 sec  ( 60.7%)
XC gradient                 ....      13.976 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 685.4 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                                         ... final039.orca.gbw
Electron density                                ... final039.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.212889, 20.820074 20.851995)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.68313       1.58353       0.64313
Nuclear contribution   :     12.44891       6.00942      -7.77764
                        -----------------------------------------
Total Dipole Moment    :     10.76578       7.59295      -7.13451
                        -----------------------------------------
Magnitude (a.u.)       :     14.98186
Magnitude (Debye)      :     38.08087



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001965     0.001698     0.001639 
Rotational constants in MHz :    58.899293    50.918651    49.145120 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -11.465038    -5.450091     7.956482 
x,y,z [Debye]:   -29.141811   -13.853030    20.223771 

 

Timings for individual modules:

Sum of individual times         ...      709.183 sec (=  11.820 min)
GTO integral calculation        ...       11.803 sec (=   0.197 min)   1.7 %
SCF iterations                  ...      529.462 sec (=   8.824 min)  74.7 %
SCF Gradient evaluation         ...      167.918 sec (=   2.799 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 56 seconds 537 msec
