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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final005.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  12.41  11.02  11.87  #1
| 28>   H  13.04  10.18  12.32  #2
| 29>   H  11.57  11.09  12.57  #3
| 30>   C  12.03  10.84  10.43  #4
| 31>   H  11.7  11.78  9.89  #5
| 32>   H  12.96  10.45  9.9  #6
| 33>   C  10.92  9.78  10.27  #7
| 34>   H  11.32  8.78  10.25  #8
| 35>   H  10.43  9.85  9.23  #9
| 36>   C  9.76  9.75  11.3  #10
| 37>   H  10.18  9.38  12.31  #11
| 38>   H  8.98  9.12  10.94  #12
| 39>   O  9.19  11.08  11.4  #13
| 40>   H  8.55  11.05  12.14  #14
| 41>   O  13.24  12.23  12.02  #15
| 42>   H  12.69  13.02  11.76  #16
| 43>   O  6.98  11.1  13.95  #17
| 44>   H  6.79  11.79  13.27  #18
| 45>   H  6.28  10.47  14.1  #19
| 46>   O  11.16  6.93  8.53  #20
| 47>   H  11.69  7.63  8.05  #21
| 48>   H  11.17  6.15  7.96  #22
| 49>   O  13.42  12.19  15.1  #23
| 50>   H  13.36  12.57  14.23  #24
| 51>   H  12.69  11.55  15.22  #25
| 52>   O  11.57  9.99  15.35  #26
| 53>   H  10.75  10.5  15.46  #27
| 54>   H  11.25  9.28  14.78  #28
| 55>   O  7.18  13.88  12.83  #29
| 56>   H  8.14  13.9  12.81  #30
| 57>   H  6.91  13.92  11.92  #31
| 58>   O  15.84  11.18  12.18  #32
| 59>   H  14.92  11.46  12.2  #33
| 60>   H  16.29  12.07  12.13  #34
| 61>   O  9.57  13.76  14.08  #35
| 62>   H  9.33  13.74  14.98  #36
| 63>   H  10.25  14.42  14.23  #37
| 64>   O  12.88  8.9  7.87  #38
| 65>   H  13.57  8.33  7.63  #39
| 66>   H  12.93  9.7  7.35  #40
| 67>   O  12.64  5.54  10.33  #41
| 68>   H  12.45  6.2  9.65  #42
| 69>   H  13.18  5.9  11.04  #43
| 70>   O  13.86  14.15  17.26  #44
| 71>   H  14.47  13.65  17.87  #45
| 72>   H  13.65  13.6  16.48  #46
| 73>   O  8.31  5.24  8.06  #47
| 74>   H  7.99  4.4  7.8  #48
| 75>   H  9.27  5.05  8.1  #49
| 76>   O  13.52  9.92  17.32  #50
| 77>   H  12.86  9.68  16.65  #51
| 78>   H  13.06  9.79  18.19  #52
| 79>   O  11.29  7.08  14.97  #53
| 80>   H  10.74  6.89  15.74  #54
| 81>   H  10.8  6.54  14.33  #55
| 82>   O  8.72  11.13  16.03  #56
| 83>   H  8.69  10.35  16.6  #57
| 84>   H  8.05  11.23  15.37  #58
| 85>   O  11.08  4.74  7.24  #59
| 86>   H  11.39  3.88  7.55  #60
| 87>   H  11.29  4.81  6.29  #61
| 88>   O  11.49  13.6  7.58  #62
| 89>   H  11.82  14.46  7.88  #63
| 90>   H  10.81  13.39  8.27  #64
| 91>   O  12.74  14.94  11.71  #65
| 92>   H  13.47  14.8  11.11  #66
| 93>   H  13.18  15.08  12.56  #67
| 94>   O  10.31  15.24  10.24  #68
| 95>   H  11.23  14.91  10.47  #69
| 96>   H  9.73  14.49  10.04  #70
| 97>   O  6.37  14.95  10.2  #71
| 98>   H  5.92  15.22  9.38  #72
| 99>   H  6.22  15.63  10.83  #73
|100>   O  4.65  11.97  16.3  #74
|101>   H  4.55  11.9  17.25  #75
|102>   H  4.97  11.12  15.99  #76
|103>   O  5.45  9.21  15.52  #77
|104>   H  5.81  8.78  16.29  #78
|105>   H  4.67  8.69  15.33  #79
|106>   O  16.07  10.86  15.22  #80
|107>   H  16  10.94  14.28  #81
|108>   H  15.24  11.3  15.41  #82
|109>   O  6.39  8.83  9.39  #83
|110>   H  5.59  9.3  9.08  #84
|111>   H  6.12  8.56  10.32  #85
|112>   O  9.36  6.2  10.76  #86
|113>   H  9.87  6.69  10.14  #87
|114>   H  8.87  5.63  10.17  #88
|115>   O  8.65  8.74  7.67  #89
|116>   H  9.3  8.14  7.97  #90
|117>   H  7.89  8.63  8.27  #91
|118>   O  9.32  12.85  9.45  #92
|119>   H  8.52  12.54  9.02  #93
|120>   H  9.39  12.16  10.11  #94
|121>   O  5.9  14.21  15.16  #95
|122>   H  5.38  13.48  15.49  #96
|123>   H  6.48  13.84  14.42  #97
|124>   Q  0.6645  11.31$  12.94$  2.35$
|125>   Q  0.6645  11.57$  13.4$  3.76$
|126>   Q  -1.3290  11.79$  13.14$  3.01$
|127>   Q  0.6645  15.02$  14.6$  14.44$
|128>   Q  0.6645  14.75$  16.12$  14.14$
|129>   Q  -1.3290  14.55$  15.3$  14.25$
|130>   Q  0.6645  6.97$  17.35$  14.69$
|131>   Q  0.6645  8.06$  17.17$  13.58$
|132>   Q  -1.3290  7.76$  17.44$  14.33$
|133>   Q  0.6645  15.64$  2.93$  8.62$
|134>   Q  0.6645  16.85$  2.35$  7.98$
|135>   Q  -1.3290  16.21$  2.36$  8.56$
|136>   Q  0.6645  13.44$  10.73$  1.89$
|137>   Q  0.6645  12.64$  10.35$  3.21$
|138>   Q  -1.3290  13.06$  10.19$  2.49$
|139>   Q  0.6645  2.68$  16.09$  7.3$
|140>   Q  0.6645  1.89$  15.04$  8.08$
|141>   Q  -1.3290  2.18$  15.81$  7.92$
|142>   Q  0.6645  12.64$  15.35$  15.03$
|143>   Q  0.6645  11.59$  16.22$  15.79$
|144>   Q  -1.3290  11.86$  15.64$  15.23$
|145>   Q  0.6645  16.49$  8.54$  18.22$
|146>   Q  0.6645  15.07$  8.85$  17.73$
|147>   Q  -1.3290  15.74$  8.38$  17.84$
|148>   Q  0.6645  9.68$  2.75$  5.98$
|149>   Q  0.6645  10.91$  2.35$  5.18$
|150>   Q  -1.3290  10.37$  2.33$  5.85$
|151>   Q  0.6645  14.02$  5.73$  15.57$
|152>   Q  0.6645  12.81$  6.38$  14.79$
|153>   Q  -1.3290  13.43$  5.8$  14.94$
|154>   Q  0.6645  3.41$  9.67$  8.13$
|155>   Q  0.6645  4.28$  9.85$  6.85$
|156>   Q  -1.3290  4.14$  9.67$  7.67$
|157>   Q  0.6645  11.73$  1.57$  7.52$
|158>   Q  0.6645  13.09$  1.24$  8.18$
|159>   Q  -1.3290  12.33$  1.6$  8.13$
|160>   Q  0.6645  8.47$  12.21$  19.99$
|161>   Q  0.6645  9.15$  11.52$  21.08$
|162>   Q  -1.3290  8.57$  11.57$  20.5$
|163>   Q  0.6645  15.7$  6.35$  17.6$
|164>   Q  0.6645  15.96$  4.78$  17.15$
|165>   Q  -1.3290  15.52$  5.51$  17.42$
|166>   Q  0.6645  12.89$  2.42$  14.91$
|167>   Q  0.6645  12.74$  3.99$  14.98$
|168>   Q  -1.3290  12.52$  3.16$  15.14$
|169>   Q  0.6645  4.43$  12.9$  10.9$
|170>   Q  0.6645  5.79$  12.37$  10.14$
|171>   Q  -1.3290  4.93$  12.38$  10.42$
|172>   Q  0.6645  17.79$  14.43$  18.26$
|173>   Q  0.6645  18.66$  14.97$  17.13$
|174>   Q  -1.3290  17.98$  14.61$  17.45$
|175>   Q  0.6645  1.33$  10.24$  16.52$
|176>   Q  0.6645  0.34$  9.5$  15.63$
|177>   Q  -1.3290  0.92$  10.07$  15.79$
|178>   Q  0.6645  4.57$  15.27$  17.44$
|179>   Q  0.6645  5.98$  15$  17.02$
|180>   Q  -1.3290  5.41$  15.23$  17.57$
|181>   Q  0.6645  17.05$  9.68$  6.62$
|182>   Q  0.6645  17.58$  8.67$  7.57$
|183>   Q  -1.3290  17$  9.19$  7.24$
|184>   Q  0.6645  14.6$  17.43$  17.49$
|185>   Q  0.6645  14.45$  15.88$  17.61$
|186>   Q  -1.3290  14.81$  16.65$  17.73$
|187>   Q  0.6645  4.89$  16.35$  14.93$
|188>   Q  0.6645  4.43$  17.92$  15.07$
|189>   Q  -1.3290  4.97$  17.23$  14.94$
|190>   Q  0.6645  9.68$  5.84$  12.38$
|191>   Q  0.6645  9.47$  4.69$  13.53$
|192>   Q  -1.3290  9.61$  5.5$  13.18$
|193>   Q  0.6645  2.27$  8.55$  3.77$
|194>   Q  0.6645  2.58$  7.77$  5.1$
|195>   Q  -1.3290  2.06$  8.14$  4.53$
|196>   Q  0.6645  9.41$  5.3$  4.72$
|197>   Q  0.6645  10.19$  6.02$  3.76$
|198>   Q  -1.3290  10.07$  5.38$  4.27$
|199>   Q  0.6645  15.63$  5.12$  12.41$
|200>   Q  0.6645  16.73$  4.81$  11.45$
|201>   Q  -1.3290  16.24$  4.62$  12.08$
|202>   Q  0.6645  11.44$  2.85$  2.63$
|203>   Q  0.6645  10.92$  3.81$  3.56$
|204>   Q  -1.3290  11.42$  3.16$  3.37$
|205>   Q  0.6645  17.87$  4.52$  9.58$
|206>   Q  0.6645  16.44$  5.09$  9.59$
|207>   Q  -1.3290  17.24$  5.05$  9.8$
|208>   Q  0.6645  9.33$  8.98$  18.9$
|209>   Q  0.6645  8.58$  10.19$  19.26$
|210>   Q  -1.3290  8.88$  9.63$  18.72$
|211>   Q  0.6645  -0.06$  10.42$  12.13$
|212>   Q  0.6645  1.43$  9.79$  12.18$
|213>   Q  -1.3290  0.71$  10.16$  11.84$
|214>   Q  0.6645  7.46$  2.29$  6.39$
|215>   Q  0.6645  7.24$  3.3$  5.41$
|216>   Q  -1.3290  7.61$  3.01$  6.07$
|217>   Q  0.6645  8.28$  16.35$  15.83$
|218>   Q  0.6645  8.45$  15.48$  17.18$
|219>   Q  -1.3290  8.25$  16.16$  16.67$
|220>   Q  0.6645  20.67$  10.24$  8.73$
|221>   Q  0.6645  21.17$  10.59$  7.35$
|222>   Q  -1.3290  21.06$  10.72$  8.16$
|223>   Q  0.6645  4.24$  10.81$  11.39$
|224>   Q  0.6645  3.33$  10.8$  12.76$
|225>   Q  -1.3290  3.72$  10.51$  12.01$
|226>   Q  0.6645  14.48$  18.75$  9.94$
|227>   Q  0.6645  15.05$  19.87$  10.66$
|228>   Q  -1.3290  15.06$  19.1$  10.4$
|229>   Q  0.6645  11.61$  20.68$  8.02$
|230>   Q  0.6645  10.8$  20.67$  9.22$
|231>   Q  -1.3290  10.91$  20.6$  8.4$
|232>   Q  0.6645  15.17$  2.95$  11.77$
|233>   Q  0.6645  13.71$  2.75$  11.52$
|234>   Q  -1.3290  14.45$  2.52$  11.75$
|235>   Q  0.6645  17.79$  5$  13.29$
|236>   Q  0.6645  19.01$  4.6$  14.32$
|237>   Q  -1.3290  18.34$  5.05$  14$
|238>   Q  0.6645  7.92$  2.33$  17.12$
|239>   Q  0.6645  9.4$  2.69$  17.32$
|240>   Q  -1.3290  8.73$  2.46$  16.89$
|241>   Q  0.6645  7.13$  8.93$  18.19$
|242>   Q  0.6645  6.39$  8.04$  18.98$
|243>   Q  -1.3290  6.51$  8.45$  18.28$
|244>   Q  0.6645  12.42$  12.29$  7$
|245>   Q  0.6645  13.87$  11.86$  6.8$
|246>   Q  -1.3290  13.05$  11.75$  6.67$
|247>   Q  0.6645  13.61$  16.2$  7.26$
|248>   Q  0.6645  12.21$  16.7$  6.83$
|249>   Q  -1.3290  12.77$  16.38$  7.37$
|250>   Q  0.6645  3.59$  13.01$  19.43$
|251>   Q  0.6645  3.88$  11.68$  20.12$
|252>   Q  -1.3290  3.85$  12.22$  19.47$
|253>   Q  0.6645  6.97$  0.67$  13.91$
|254>   Q  0.6645  7.81$  1.63$  13.16$
|255>   Q  -1.3290  7.11$  1.31$  13.41$
|256>   Q  0.6645  17.37$  11.43$  16.08$
|257>   Q  0.6645  17.72$  12.85$  16.8$
|258>   Q  -1.3290  17.7$  11.98$  16.65$
|259>   Q  0.6645  7.16$  4.73$  16.52$
|260>   Q  0.6645  6.67$  4.75$  18.01$
|261>   Q  -1.3290  7.24$  4.83$  17.35$
|262>   Q  0.6645  6.43$  14.52$  19.23$
|263>   Q  0.6645  7.43$  14.32$  20.4$
|264>   Q  -1.3290  7.02$  14.1$  19.68$
|265>   Q  0.6645  19.63$  10.34$  13.13$
|266>   Q  0.6645  19.82$  11.29$  11.85$
|267>   Q  -1.3290  19.99$  10.94$  12.64$
|268>   Q  0.6645  19.87$  7$  6.85$
|269>   Q  0.6645  19.36$  8.12$  6.09$
|270>   Q  -1.3290  19.36$  7.64$  6.75$
|271>   Q  0.6645  10.4$  10.95$  4.17$
|272>   Q  0.6645  11.64$  10.81$  5.27$
|273>   Q  -1.3290  11.1$  10.59$  4.62$
|274>   Q  0.6645  4.1$  6.35$  6.3$
|275>   Q  0.6645  4.54$  7.66$  7$
|276>   Q  -1.3290  4.26$  7.18$  6.33$
|277>   Q  0.6645  8.74$  13.64$  5.32$
|278>   Q  0.6645  10.16$  13.43$  6.08$
|279>   Q  -1.3290  9.6$  13.59$  5.42$
|280>   Q  0.6645  10.3$  2.77$  13.45$
|281>   Q  0.6645  9.53$  2.71$  14.79$
|282>   Q  -1.3290  9.6$  2.77$  13.94$
|283>   Q  0.6645  16.43$  21.71$  13.33$
|284>   Q  0.6645  16.5$  20.27$  13.84$
|285>   Q  -1.3290  16.63$  20.91$  13.3$
|286>   Q  0.6645  11.97$  9.55$  1.13$
|287>   Q  0.6645  11.69$  9.75$  -0.44$
|288>   Q  -1.3290  11.49$  9.64$  0.41$
|289>   Q  0.6645  5.25$  11.14$  4.64$
|290>   Q  0.6645  4.94$  12.26$  5.89$
|291>   Q  -1.3290  4.85$  11.83$  5.09$
|292>   Q  0.6645  10.67$  16.76$  5.4$
|293>   Q  0.6645  10.04$  15.51$  4.85$
|294>   Q  -1.3290  10.51$  16.2$  4.78$
|295>   Q  0.6645  11.58$  6.22$  0.74$
|296>   Q  0.6645  11.1$  7.72$  0.84$
|297>   Q  -1.3290  11.02$  6.88$  0.69$
|298>   Q  0.6645  1.11$  12.07$  10.67$
|299>   Q  0.6645  1.83$  13.56$  10.63$
|300>   Q  -1.3290  1.18$  12.95$  10.49$
|301>   Q  0.6645  11.63$  2.71$  17$
|302>   Q  0.6645  11.44$  1.87$  18.2$
|303>   Q  -1.3290  11.46$  2.6$  17.85$
|304>   Q  0.6645  12.97$  18.41$  11.29$
|305>   Q  0.6645  11.58$  17.95$  12.06$
|306>   Q  -1.3290  12.28$  18.45$  11.86$
|307>   Q  0.6645  12.58$  19.19$  16.97$
|308>   Q  0.6645  12.95$  18.81$  18.39$
|309>   Q  -1.3290  13.1$  19.15$  17.63$
|310>   Q  0.6645  4.77$  6.15$  3.38$
|311>   Q  0.6645  3.3$  5.95$  2.83$
|312>   Q  -1.3290  4.08$  6.35$  2.92$
|313>   Q  0.6645  8.81$  6.7$  0.86$
|314>   Q  0.6645  7.5$  7.12$  1.48$
|315>   Q  -1.3290  7.99$  6.75$  0.92$
|316>   Q  0.6645  17.46$  18.79$  5.82$
|317>   Q  0.6645  17.93$  17.6$  6.43$
|318>   Q  -1.3290  17.8$  18.08$  5.8$
|319>   Q  0.6645  13.32$  19.3$  5.93$
|320>   Q  0.6645  13.09$  20.77$  6.18$
|321>   Q  -1.3290  12.93$  19.96$  6.27$
|322>   Q  0.6645  12.91$  21.39$  10.87$
|323>   Q  0.6645  14.07$  22.43$  11.18$
|324>   Q  -1.3290  13.72$  21.67$  10.93$
|325>   Q  0.6645  16.71$  10.64$  8.79$
|326>   Q  0.6645  16.04$  11.11$  10.12$
|327>   Q  -1.3290  16.49$  11.18$  9.39$
|328>   Q  0.6645  16.26$  11.97$  18.1$
|329>   Q  0.6645  14.79$  11.49$  17.78$
|330>   Q  -1.3290  15.44$  11.8$  18.24$
|331>   Q  0.6645  5.84$  17.67$  16.83$
|332>   Q  0.6645  6.38$  19.15$  17.36$
|333>   Q  -1.3290  5.83$  18.44$  17.3$
|334>   Q  0.6645  13.02$  3.61$  18.88$
|335>   Q  0.6645  14.23$  4.46$  18.61$
|336>   Q  -1.3290  13.7$  4.04$  19.11$
|337>   Q  0.6645  3.63$  5.24$  12.88$
|338>   Q  0.6645  2.78$  5.25$  11.41$
|339>   Q  -1.3290  3.35$  5.48$  12.05$
|340>   Q  0.6645  15.16$  6.85$  5.63$
|341>   Q  0.6645  15.68$  7.25$  4.16$
|342>   Q  -1.3290  15.42$  6.69$  4.79$
|343>   Q  0.6645  11.01$  16.38$  13.28$
|344>   Q  0.6645  10.41$  16.02$  11.93$
|345>   Q  -1.3290  10.5$  16.51$  12.61$
|346>   Q  0.6645  18.27$  12.19$  10.18$
|347>   Q  0.6645  19.34$  13.19$  10.31$
|348>   Q  -1.3290  18.98$  12.45$  10.48$
|349>   Q  0.6645  1.96$  10.24$  9.91$
|350>   Q  0.6645  1.14$  10.18$  8.68$
|351>   Q  -1.3290  1.83$  10.23$  9.09$
|352>   Q  0.6645  8.8$  13.54$  1.27$
|353>   Q  0.6645  7.31$  13.75$  1.32$
|354>   Q  -1.3290  8.08$  13.81$  1.62$
|355>   Q  0.6645  15.4$  17.56$  12.16$
|356>   Q  0.6645  15.44$  18.3$  13.46$
|357>   Q  -1.3290  15.47$  17.6$  12.99$
|358>   Q  0.6645  4.55$  8.72$  12.11$
|359>   Q  0.6645  4.28$  7.17$  11.91$
|360>   Q  -1.3290  4.79$  7.92$  11.98$
|361>   Q  0.6645  16.04$  18.56$  15.83$
|362>   Q  0.6645  14.8$  19.4$  15.09$
|363>   Q  -1.3290  15.62$  19.21$  15.4$
|364>   Q  0.6645  19.61$  12.97$  13.67$
|365>   Q  0.6645  19.69$  13.14$  15.12$
|366>   Q  -1.3290  19.48$  13.38$  14.36$
|367>   Q  0.6645  15.57$  7.98$  7.57$
|368>   Q  0.6645  15.03$  6.46$  7.87$
|369>   Q  -1.3290  15.04$  7.26$  7.51$
|370>   Q  0.6645  17.68$  18.45$  17.24$
|371>   Q  0.6645  16.9$  17.09$  17.46$
|372>   Q  -1.3290  17.36$  17.68$  17.03$
|373>   Q  0.6645  11.77$  2.42$  10.18$
|374>   Q  0.6645  11.75$  3.89$  10.67$
|375>   Q  -1.3290  11.6$  3.07$  10.67$
|376>   Q  0.6645  3.33$  0.77$  8.19$
|377>   Q  0.6645  4.1$  2.16$  8.28$
|378>   Q  -1.3290  3.82$  1.44$  7.89$
|379>   Q  0.6645  15.47$  14.82$  1.86$
|380>   Q  0.6645  14.98$  13.38$  1.43$
|381>   Q  -1.3290  15.43$  13.99$  1.9$
|382>   Q  0.6645  15.28$  18.42$  4.88$
|383>   Q  0.6645  14.87$  17.32$  5.68$
|384>   Q  -1.3290  14.72$  17.97$  5.24$
|385>   Q  0.6645  10.49$  20.54$  15.47$
|386>   Q  0.6645  11.78$  20.29$  14.66$
|387>   Q  -1.3290  11.06$  20.08$  15.09$
|388>   Q  0.6645  13.67$  2.7$  6.47$
|389>   Q  0.6645  15.1$  3.01$  5.99$
|390>   Q  -1.3290  14.34$  3.19$  6.36$
|391>   Q  0.6645  6.45$  4.81$  14.21$
|392>   Q  0.6645  7.06$  3.42$  14.55$
|393>   Q  -1.3290  6.62$  4.12$  14.7$
|394>   Q  0.6645  17.46$  13.94$  14.61$
|395>   Q  0.6645  16.64$  14.71$  15.8$
|396>   Q  -1.3290  16.77$  14.26$  15.05$
|397>   Q  0.6645  13.38$  3.96$  3.63$
|398>   Q  0.6645  14.51$  4.8$  4.17$
|399>   Q  -1.3290  14.2$  4.18$  3.69$
|400>   Q  0.6645  21.19$  6.53$  11.52$
|401>   Q  0.6645  20.58$  6.33$  12.81$
|402>   Q  -1.3290  21.15$  6.2$  12.26$
|403>   Q  0.6645  6.77$  14.95$  3.99$
|404>   Q  0.6645  5.93$  13.96$  4.81$
|405>   Q  -1.3290  6.58$  14.47$  4.65$
|406>   Q  0.6645  13.6$  17.73$  3.75$
|407>   Q  0.6645  12.13$  17.28$  3.5$
|408>   Q  -1.3290  12.85$  17.64$  3.32$
|409>   Q  0.6645  2.08$  6.97$  7.25$
|410>   Q  0.6645  1.64$  5.99$  8.32$
|411>   Q  -1.3290  1.59$  6.71$  7.85$
|412>   Q  0.6645  18.04$  6.73$  10.33$
|413>   Q  0.6645  19.26$  7.73$  10.31$
|414>   Q  -1.3290  18.51$  7.4$  10.59$
|415>   Q  0.6645  20.32$  7.91$  14.45$
|416>   Q  0.6645  21.06$  7.49$  15.8$
|417>   Q  -1.3290  20.97$  7.77$  14.99$
|418>   Q  0.6645  19.47$  16.41$  13.48$
|419>   Q  0.6645  20.14$  15.06$  13.77$
|420>   Q  -1.3290  20.04$  15.79$  13.34$
|421>   Q  0.6645  6.66$  8.99$  2.94$
|422>   Q  0.6645  6.92$  9.26$  1.41$
|423>   Q  -1.3290  7.16$  9.09$  2.24$
|424>   Q  0.6645  7.06$  11.67$  7.37$
|425>   Q  0.6645  6.18$  12.75$  8.1$
|426>   Q  -1.3290  6.8$  12.16$  8.02$
|427>   Q  0.6645  15.08$  14.14$  9.04$
|428>   Q  0.6645  15.41$  13.97$  10.52$
|429>   Q  -1.3290  15.1$  14.4$  9.86$
|430>   Q  0.6645  16.31$  17.63$  9.89$
|431>   Q  0.6645  16.08$  16.06$  10.02$
|432>   Q  -1.3290  16.5$  16.82$  9.99$
|433>   Q  0.6645  17.75$  16.09$  8.39$
|434>   Q  0.6645  18.4$  15.28$  7.34$
|435>   Q  -1.3290  18.02$  15.95$  7.62$
|436>   Q  0.6645  18$  8.39$  13.45$
|437>   Q  0.6645  19.04$  8.26$  12.35$
|438>   Q  -1.3290  18.75$  8.54$  13.09$
|439>   Q  0.6645  13.62$  20.95$  13.84$
|440>   Q  0.6645  13.22$  19.54$  13.22$
|441>   Q  -1.3290  13.46$  20.11$  13.84$
|442>   Q  0.6645  2.91$  6.06$  16.02$
|443>   Q  0.6645  3.16$  4.62$  15.44$
|444>   Q  -1.3290  2.81$  5.22$  15.97$
|445>   Q  0.6645  8.43$  11.12$  5.3$
|446>   Q  0.6645  8.52$  10.15$  6.41$
|447>   Q  -1.3290  8.13$  10.69$  5.94$
|448>   Q  0.6645  6.93$  0.39$  8.53$
|449>   Q  0.6645  8.29$  0.54$  7.85$
|450>   Q  -1.3290  7.56$  0.8$  8.2$
|451>   Q  0.6645  20.56$  14$  7.76$
|452>   Q  0.6645  20.36$  12.66$  8.37$
|453>   Q  -1.3290  20.09$  13.34$  7.98$
|454>   Q  0.6645  6.5$  9.65$  5.25$
|455>   Q  0.6645  5.18$  8.91$  4.84$
|456>   Q  -1.3290  5.84$  9.46$  4.76$
|457>   Q  0.6645  3.13$  11.9$  15.01$
|458>   Q  0.6645  1.92$  11.14$  14.62$
|459>   Q  -1.3290  2.59$  11.61$  14.47$
|460>   Q  0.6645  8.87$  17.17$  19.44$
|461>   Q  0.6645  7.74$  17.32$  18.38$
|462>   Q  -1.3290  8.18$  17.5$  19.12$
|463>   Q  0.6645  6.15$  6.68$  12.83$
|464>   Q  0.6645  7.63$  6.4$  13.22$
|465>   Q  -1.3290  6.81$  6.23$  13.09$
|466>   Q  0.6645  13.73$  12.82$  4.84$
|467>   Q  0.6645  14.39$  13.57$  3.76$
|468>   Q  -1.3290  14.27$  13.35$  4.55$
|469>   Q  0.6645  19.91$  6.55$  17.67$
|470>   Q  0.6645  18.98$  7.33$  16.72$
|471>   Q  -1.3290  19.65$  7.23$  17.22$
|472>   Q  0.6645  16.92$  13.1$  3.09$
|473>   Q  0.6645  18.4$  13.25$  3$
|474>   Q  -1.3290  17.7$  12.93$  3.28$
|475>   Q  0.6645  4.54$  2.38$  10.51$
|476>   Q  0.6645  5.31$  3.67$  10.19$
|477>   Q  -1.3290  4.85$  3$  10.01$
|478>   Q  0.6645  14.45$  1.72$  13.66$
|479>   Q  0.6645  14.99$  1.31$  15.01$
|480>   Q  -1.3290  14.42$  1.38$  14.4$
|481>   Q  0.6645  8.45$  16.24$  1.92$
|482>   Q  0.6645  9.83$  16.15$  2.46$
|483>   Q  -1.3290  9.26$  16.47$  1.97$
|484>   Q  0.6645  4.39$  12.7$  8.57$
|485>   Q  0.6645  3.36$  13.15$  7.56$
|486>   Q  -1.3290  4.14$  13.09$  7.88$
|487>   Q  0.6645  11.24$  20$  11.55$
|488>   Q  0.6645  10.2$  21.04$  11.31$
|489>   Q  -1.3290  10.92$  20.69$  11.18$
|490>   Q  0.6645  16.53$  2.23$  16.79$
|491>   Q  0.6645  17.03$  2.88$  15.48$
|492>   Q  -1.3290  16.91$  2.82$  16.3$
|493>   Q  0.6645  5.6$  7.17$  9.24$
|494>   Q  0.6645  6.14$  5.76$  9.12$
|495>   Q  -1.3290  5.59$  6.36$  8.98$
|496>   Q  0.6645  15.29$  10.5$  19.89$
|497>   Q  0.6645  14.65$  9.14$  20.31$
|498>   Q  -1.3290  15.02$  9.91$  20.42$
|499>   Q  0.6645  3.53$  3.04$  13.91$
|500>   Q  0.6645  4.75$  3.65$  14.77$
|501>   Q  -1.3290  4.05$  3.66$  14.26$
|502>   Q  0.6645  2.64$  10.93$  18.65$
|503>   Q  0.6645  1.74$  9.79$  18.91$
|504>   Q  -1.3290  1.98$  10.44$  18.49$
|505>   Q  0.6645  4.14$  0.26$  12.64$
|506>   Q  0.6645  5.24$  1.17$  12.34$
|507>   Q  -1.3290  4.61$  0.65$  12.11$
|508>   Q  0.6645  13.73$  4.79$  9.37$
|509>   Q  0.6645  14.23$  4.42$  7.9$
|510>   Q  -1.3290  14.29$  4.73$  8.71$
|511>   Q  0.6645  17.52$  14.23$  11.47$
|512>   Q  0.6645  16.79$  14.45$  12.72$
|513>   Q  -1.3290  16.9$  14.13$  11.98$
|514>   Q  0.6645  6.92$  5.14$  11.55$
|515>   Q  0.6645  7.22$  3.63$  10.95$
|516>   Q  -1.3290  6.84$  4.46$  11.02$
|517>   Q  0.6645  7.9$  22.02$  11.24$
|518>   Q  0.6645  7.77$  20.57$  10.67$
|519>   Q  -1.3290  8.06$  21.19$  11.19$
|520>   Q  0.6645  10.58$  16.91$  18.24$
|521>   Q  0.6645  11.47$  16.77$  19.39$
|522>   Q  -1.3290  10.86$  16.53$  18.91$
|523>   Q  0.6645  2.56$  7.95$  14.74$
|524>   Q  0.6645  2.75$  8.85$  15.99$
|525>   Q  -1.3290  2.84$  8.15$  15.54$
|526>   Q  0.6645  8.66$  12.37$  2.88$
|527>   Q  0.6645  8.45$  10.83$  2.8$
|528>   Q  -1.3290  8.74$  11.57$  3.12$
|529>   Q  0.6645  8.27$  2.04$  9.64$
|530>   Q  0.6645  9.33$  2.83$  10.64$
|531>   Q  -1.3290  8.57$  2.42$  10.38$
|532>   Q  0.6645  4.86$  17.35$  11.12$
|533>   Q  0.6645  5.38$  17.89$  12.51$
|534>   Q  -1.3290  5.43$  17.54$  11.74$
|535>   Q  0.6645  7.25$  19.44$  14.3$
|536>   Q  0.6645  7.1$  20.43$  13.16$
|537>   Q  -1.3290  7.1$  20.21$  13.95$
|538>   Q  0.6645  7.1$  16.46$  7.43$
|539>   Q  0.6645  6.57$  15.3$  6.61$
|540>   Q  -1.3290  6.53$  15.92$  7.17$
|541>   Q  0.6645  6.2$  19.68$  9.55$
|542>   Q  0.6645  6.25$  18.48$  10.51$
|543>   Q  -1.3290  6.6$  19.04$  9.95$
|544>   Q  0.6645  5.46$  4.36$  5.24$
|545>   Q  0.6645  6.72$  5.14$  4.63$
|546>   Q  -1.3290  6.04$  4.59$  4.64$
|547>   Q  0.6645  16.43$  9.27$  11.85$
|548>   Q  0.6645  17.06$  8.07$  11.39$
|549>   Q  -1.3290  16.48$  8.48$  11.82$
|550>   Q  0.6645  12.36$  14.33$  21.99$
|551>   Q  0.6645  12.22$  13.89$  20.44$
|552>   Q  -1.3290  12.23$  13.8$  21.29$
|553>   Q  0.6645  20.44$  16.23$  17.45$
|554>   Q  0.6645  19.15$  16.87$  16.63$
|555>   Q  -1.3290  19.97$  16.53$  16.78$
|556>   Q  0.6645  9.2$  8.39$  3.11$
|557>   Q  0.6645  10.49$  8.58$  3.83$
|558>   Q  -1.3290  9.87$  8.13$  3.55$
|559>   Q  0.6645  11.87$  18.75$  9.25$
|560>   Q  0.6645  12.65$  17.9$  8.47$
|561>   Q  -1.3290  12.6$  18.49$  9$
|562>   Q  0.6645  17.2$  5.86$  4.96$
|563>   Q  0.6645  18.46$  6.13$  5.84$
|564>   Q  -1.3290  17.9$  5.65$  5.43$
|565>   Q  0.6645  14.15$  6.46$  13.11$
|566>   Q  0.6645  15$  7.22$  12.09$
|567>   Q  -1.3290  14.49$  6.6$  12.36$
|568>   Q  0.6645  10.87$  4.75$  17.55$
|569>   Q  0.6645  9.33$  5.27$  17.38$
|570>   Q  -1.3290  10.21$  5.32$  17.46$
|571>   Q  0.6645  20.17$  10.71$  2.55$
|572>   Q  0.6645  19.1$  10.06$  3.5$
|573>   Q  -1.3290  19.88$  10.29$  3.24$
|574>   Q  0.6645  10.36$  6.88$  18.78$
|575>   Q  0.6645  10.6$  7.31$  20.31$
|576>   Q  -1.3290  10.43$  7.42$  19.43$
|577>   Q  0.6645  14.7$  9.12$  2.78$
|578>   Q  0.6645  15.81$  8.28$  1.94$
|579>   Q  -1.3290  15.45$  8.67$  2.64$
|580>   Q  0.6645  10.89$  12.74$  0.3$
|581>   Q  0.6645  10.66$  11.31$  1.01$
|582>   Q  -1.3290  10.5$  12.14$  0.78$
|583>   Q  0.6645  1.7$  7.05$  12.37$
|584>   Q  0.6645  0.75$  7.43$  13.47$
|585>   Q  -1.3290  1.45$  7.53$  13.02$
|586>   Q  0.6645  13.68$  7.4$  19.74$
|587>   Q  0.6645  13.69$  6.85$  21.18$
|588>   Q  -1.3290  13.97$  7.34$  20.53$
|589>   Q  0.6645  21.87$  7.93$  9.34$
|590>   Q  0.6645  21.66$  8.89$  10.56$
|591>   Q  -1.3290  21.43$  8.3$  9.98$
|592>   Q  0.6645  1.49$  13$  8.52$
|593>   Q  0.6645  1.35$  12.71$  6.91$
|594>   Q  -1.3290  1.55$  13.14$  7.65$
|595>   Q  0.6645  10.67$  18.96$  6.92$
|596>   Q  0.6645  9.66$  17.89$  6.97$
|597>   Q  -1.3290  10.36$  18.2$  6.75$
|598>   Q  0.6645  16.18$  15.94$  6.61$
|599>   Q  0.6645  14.91$  15.03$  6.21$
|600>   Q  -1.3290  15.32$  15.73$  6.51$
|601>   Q  0.6645  8.94$  12.81$  16.86$
|602>   Q  0.6645  8.47$  13.65$  18.1$
|603>   Q  -1.3290  8.91$  13.49$  17.37$
|604>   Q  0.6645  3.26$  4.21$  9.38$
|605>   Q  0.6645  3.55$  5.76$  9.33$
|606>   Q  -1.3290  3.14$  5.03$  9.13$
|607>   Q  0.6645  11.76$  11.07$  19.42$
|608>   Q  0.6645  11.1$  9.71$  19.17$
|609>   Q  -1.3290  11.67$  10.24$  19.52$
|610>   Q  0.6645  12.16$  13.59$  18.23$
|611>   Q  0.6645  10.69$  13.34$  18.3$
|612>   Q  -1.3290  11.49$  13.19$  18.51$
|613>   Q  0.6645  17.8$  6.44$  15.23$
|614>   Q  0.6645  16.75$  7.51$  15.81$
|615>   Q  -1.3290  17.51$  7.16$  15.58$
|616>   Q  0.6645  3.4$  4.4$  6.24$
|617>   Q  0.6645  4.45$  4.8$  7.31$
|618>   Q  -1.3290  4.14$  4.57$  6.54$
|619>   Q  0.6645  19.91$  11.39$  15.98$
|620>   Q  0.6645  21.34$  11.47$  15.63$
|621>   Q  -1.3290  20.64$  11.77$  15.96$
|622>   Q  0.6645  2.86$  17.89$  10.78$
|623>   Q  0.6645  2.93$  16.9$  9.56$
|624>   Q  -1.3290  3.13$  17.21$  10.33$
|625>   Q  0.6645  10.57$  18.45$  16.02$
|626>   Q  0.6645  9.62$  17.53$  16.67$
|627>   Q  -1.3290  10.38$  17.85$  16.56$
|628>   Q  0.6645  8.07$  18.03$  8.94$
|629>   Q  0.6645  9.15$  17$  8.9$
|630>   Q  -1.3290  8.6$  17.5$  8.57$
|631>   Q  0.6645  8.03$  6.33$  6.26$
|632>   Q  0.6645  8.36$  7.14$  5.12$
|633>   Q  -1.3290  8.1$  6.48$  5.44$
|634>   Q  0.6645  18.82$  9.04$  18.12$
|635>   Q  0.6645  18.22$  10.37$  18.12$
|636>   Q  -1.3290  18.28$  9.61$  18.39$
|637>   Q  0.6645  15.96$  12.69$  6.8$
|638>   Q  0.6645  15.75$  12.06$  8.18$
|639>   Q  -1.3290  15.51$  12.56$  7.51$
|640>   Q  0.6645  17.66$  2.6$  13.21$
|641>   Q  0.6645  18.08$  1.19$  13.11$
|642>   Q  -1.3290  17.6$  1.8$  13.39$
|643>   Q  0.6645  18.55$  12.64$  6.78$
|644>   Q  0.6645  18.04$  12.68$  5.31$
|645>   Q  -1.3290  17.96$  12.65$  6.16$
|646>   Q  0.6645  5.32$  19.12$  6.76$
|647>   Q  0.6645  5.68$  18.07$  7.79$
|648>   Q  -1.3290  5.17$  18.62$  7.42$
|649>   Q  0.6645  18.29$  18.08$  14.29$
|650>   Q  0.6645  17.14$  17.26$  13.58$
|651>   Q  -1.3290  17.95$  17.46$  13.84$
|652>   Q  0.6645  0.46$  13.86$  12.52$
|653>   Q  0.6645  1.41$  13.3$  13.66$
|654>   Q  -1.3290  0.97$  13.9$  13.21$
|655>   Q  0.6645  17.29$  3.75$  5.99$
|656>   Q  0.6645  18.13$  2.51$  5.77$
|657>   Q  -1.3290  17.44$  2.95$  6.08$
|658>   Q  0.6645  2.68$  14.2$  12.28$
|659>   Q  0.6645  3.31$  15.17$  11.29$
|660>   Q  -1.3290  3.16$  14.4$  11.64$
|661>   Q  0.6645  2.54$  16.55$  14.93$
|662>   Q  0.6645  1.89$  15.23$  14.42$
|663>   Q  -1.3290  2.35$  15.73$  14.96$
|664>   Q  0.6645  16.48$  9.69$  3.97$
|665>   Q  0.6645  17.25$  10.99$  4.28$
|666>   Q  -1.3290  17.1$  10.14$  4.32$
|667>   Q  0.6645  19.46$  15.61$  11.41$
|668>   Q  0.6645  18.26$  16.35$  10.81$
|669>   Q  -1.3290  18.83$  15.71$  10.87$
|670>   Q  0.6645  12.7$  15.11$  2.31$
|671>   Q  0.6645  12.87$  16.31$  1.34$
|672>   Q  -1.3290  12.62$  15.53$  1.57$
|673> *
|674> 
|675>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.410000   11.020000   11.870000
  H     13.040000   10.180000   12.320000
  H     11.570000   11.090000   12.570000
  C     12.030000   10.840000   10.430000
  H     11.700000   11.780000    9.890000
  H     12.960000   10.450000    9.900000
  C     10.920000    9.780000   10.270000
  H     11.320000    8.780000   10.250000
  H     10.430000    9.850000    9.230000
  C      9.760000    9.750000   11.300000
  H     10.180000    9.380000   12.310000
  H      8.980000    9.120000   10.940000
  O      9.190000   11.080000   11.400000
  H      8.550000   11.050000   12.140000
  O     13.240000   12.230000   12.020000
  H     12.690000   13.020000   11.760000
  O      6.980000   11.100000   13.950000
  H      6.790000   11.790000   13.270000
  H      6.280000   10.470000   14.100000
  O     11.160000    6.930000    8.530000
  H     11.690000    7.630000    8.050000
  H     11.170000    6.150000    7.960000
  O     13.420000   12.190000   15.100000
  H     13.360000   12.570000   14.230000
  H     12.690000   11.550000   15.220000
  O     11.570000    9.990000   15.350000
  H     10.750000   10.500000   15.460000
  H     11.250000    9.280000   14.780000
  O      7.180000   13.880000   12.830000
  H      8.140000   13.900000   12.810000
  H      6.910000   13.920000   11.920000
  O     15.840000   11.180000   12.180000
  H     14.920000   11.460000   12.200000
  H     16.290000   12.070000   12.130000
  O      9.570000   13.760000   14.080000
  H      9.330000   13.740000   14.980000
  H     10.250000   14.420000   14.230000
  O     12.880000    8.900000    7.870000
  H     13.570000    8.330000    7.630000
  H     12.930000    9.700000    7.350000
  O     12.640000    5.540000   10.330000
  H     12.450000    6.200000    9.650000
  H     13.180000    5.900000   11.040000
  O     13.860000   14.150000   17.260000
  H     14.470000   13.650000   17.870000
  H     13.650000   13.600000   16.480000
  O      8.310000    5.240000    8.060000
  H      7.990000    4.400000    7.800000
  H      9.270000    5.050000    8.100000
  O     13.520000    9.920000   17.320000
  H     12.860000    9.680000   16.650000
  H     13.060000    9.790000   18.190000
  O     11.290000    7.080000   14.970000
  H     10.740000    6.890000   15.740000
  H     10.800000    6.540000   14.330000
  O      8.720000   11.130000   16.030000
  H      8.690000   10.350000   16.600000
  H      8.050000   11.230000   15.370000
  O     11.080000    4.740000    7.240000
  H     11.390000    3.880000    7.550000
  H     11.290000    4.810000    6.290000
  O     11.490000   13.600000    7.580000
  H     11.820000   14.460000    7.880000
  H     10.810000   13.390000    8.270000
  O     12.740000   14.940000   11.710000
  H     13.470000   14.800000   11.110000
  H     13.180000   15.080000   12.560000
  O     10.310000   15.240000   10.240000
  H     11.230000   14.910000   10.470000
  H      9.730000   14.490000   10.040000
  O      6.370000   14.950000   10.200000
  H      5.920000   15.220000    9.380000
  H      6.220000   15.630000   10.830000
  O      4.650000   11.970000   16.300000
  H      4.550000   11.900000   17.250000
  H      4.970000   11.120000   15.990000
  O      5.450000    9.210000   15.520000
  H      5.810000    8.780000   16.290000
  H      4.670000    8.690000   15.330000
  O     16.070000   10.860000   15.220000
  H     16.000000   10.940000   14.280000
  H     15.240000   11.300000   15.410000
  O      6.390000    8.830000    9.390000
  H      5.590000    9.300000    9.080000
  H      6.120000    8.560000   10.320000
  O      9.360000    6.200000   10.760000
  H      9.870000    6.690000   10.140000
  H      8.870000    5.630000   10.170000
  O      8.650000    8.740000    7.670000
  H      9.300000    8.140000    7.970000
  H      7.890000    8.630000    8.270000
  O      9.320000   12.850000    9.450000
  H      8.520000   12.540000    9.020000
  H      9.390000   12.160000   10.110000
  O      5.900000   14.210000   15.160000
  H      5.380000   13.480000   15.490000
  H      6.480000   13.840000   14.420000
  Q     11.310000   12.940000    2.350000
  Q     11.570000   13.400000    3.760000
  Q     11.790000   13.140000    3.010000
  Q     15.020000   14.600000   14.440000
  Q     14.750000   16.120000   14.140000
  Q     14.550000   15.300000   14.250000
  Q      6.970000   17.350000   14.690000
  Q      8.060000   17.170000   13.580000
  Q      7.760000   17.440000   14.330000
  Q     15.640000    2.930000    8.620000
  Q     16.850000    2.350000    7.980000
  Q     16.210000    2.360000    8.560000
  Q     13.440000   10.730000    1.890000
  Q     12.640000   10.350000    3.210000
  Q     13.060000   10.190000    2.490000
  Q      2.680000   16.090000    7.300000
  Q      1.890000   15.040000    8.080000
  Q      2.180000   15.810000    7.920000
  Q     12.640000   15.350000   15.030000
  Q     11.590000   16.220000   15.790000
  Q     11.860000   15.640000   15.230000
  Q     16.490000    8.540000   18.220000
  Q     15.070000    8.850000   17.730000
  Q     15.740000    8.380000   17.840000
  Q      9.680000    2.750000    5.980000
  Q     10.910000    2.350000    5.180000
  Q     10.370000    2.330000    5.850000
  Q     14.020000    5.730000   15.570000
  Q     12.810000    6.380000   14.790000
  Q     13.430000    5.800000   14.940000
  Q      3.410000    9.670000    8.130000
  Q      4.280000    9.850000    6.850000
  Q      4.140000    9.670000    7.670000
  Q     11.730000    1.570000    7.520000
  Q     13.090000    1.240000    8.180000
  Q     12.330000    1.600000    8.130000
  Q      8.470000   12.210000   19.990000
  Q      9.150000   11.520000   21.080000
  Q      8.570000   11.570000   20.500000
  Q     15.700000    6.350000   17.600000
  Q     15.960000    4.780000   17.150000
  Q     15.520000    5.510000   17.420000
  Q     12.890000    2.420000   14.910000
  Q     12.740000    3.990000   14.980000
  Q     12.520000    3.160000   15.140000
  Q      4.430000   12.900000   10.900000
  Q      5.790000   12.370000   10.140000
  Q      4.930000   12.380000   10.420000
  Q     17.790000   14.430000   18.260000
  Q     18.660000   14.970000   17.130000
  Q     17.980000   14.610000   17.450000
  Q      1.330000   10.240000   16.520000
  Q      0.340000    9.500000   15.630000
  Q      0.920000   10.070000   15.790000
  Q      4.570000   15.270000   17.440000
  Q      5.980000   15.000000   17.020000
  Q      5.410000   15.230000   17.570000
  Q     17.050000    9.680000    6.620000
  Q     17.580000    8.670000    7.570000
  Q     17.000000    9.190000    7.240000
  Q     14.600000   17.430000   17.490000
  Q     14.450000   15.880000   17.610000
  Q     14.810000   16.650000   17.730000
  Q      4.890000   16.350000   14.930000
  Q      4.430000   17.920000   15.070000
  Q      4.970000   17.230000   14.940000
  Q      9.680000    5.840000   12.380000
  Q      9.470000    4.690000   13.530000
  Q      9.610000    5.500000   13.180000
  Q      2.270000    8.550000    3.770000
  Q      2.580000    7.770000    5.100000
  Q      2.060000    8.140000    4.530000
  Q      9.410000    5.300000    4.720000
  Q     10.190000    6.020000    3.760000
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  Q     11.440000    2.850000    2.630000
  Q     10.920000    3.810000    3.560000
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  Q     16.440000    5.090000    9.590000
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  Q      9.330000    8.980000   18.900000
  Q      8.580000   10.190000   19.260000
  Q      8.880000    9.630000   18.720000
  Q     -0.060000   10.420000   12.130000
  Q      1.430000    9.790000   12.180000
  Q      0.710000   10.160000   11.840000
  Q      7.460000    2.290000    6.390000
  Q      7.240000    3.300000    5.410000
  Q      7.610000    3.010000    6.070000
  Q      8.280000   16.350000   15.830000
  Q      8.450000   15.480000   17.180000
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  Q     20.670000   10.240000    8.730000
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  Q     21.060000   10.720000    8.160000
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  Q      3.330000   10.800000   12.760000
  Q      3.720000   10.510000   12.010000
  Q     14.480000   18.750000    9.940000
  Q     15.050000   19.870000   10.660000
  Q     15.060000   19.100000   10.400000
  Q     11.610000   20.680000    8.020000
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  Q     14.450000    2.520000   11.750000
  Q     17.790000    5.000000   13.290000
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  Q     18.340000    5.050000   14.000000
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  Q      9.400000    2.690000   17.320000
  Q      8.730000    2.460000   16.890000
  Q      7.130000    8.930000   18.190000
  Q      6.390000    8.040000   18.980000
  Q      6.510000    8.450000   18.280000
  Q     12.420000   12.290000    7.000000
  Q     13.870000   11.860000    6.800000
  Q     13.050000   11.750000    6.670000
  Q     13.610000   16.200000    7.260000
  Q     12.210000   16.700000    6.830000
  Q     12.770000   16.380000    7.370000
  Q      3.590000   13.010000   19.430000
  Q      3.880000   11.680000   20.120000
  Q      3.850000   12.220000   19.470000
  Q      6.970000    0.670000   13.910000
  Q      7.810000    1.630000   13.160000
  Q      7.110000    1.310000   13.410000
  Q     17.370000   11.430000   16.080000
  Q     17.720000   12.850000   16.800000
  Q     17.700000   11.980000   16.650000
  Q      7.160000    4.730000   16.520000
  Q      6.670000    4.750000   18.010000
  Q      7.240000    4.830000   17.350000
  Q      6.430000   14.520000   19.230000
  Q      7.430000   14.320000   20.400000
  Q      7.020000   14.100000   19.680000
  Q     19.630000   10.340000   13.130000
  Q     19.820000   11.290000   11.850000
  Q     19.990000   10.940000   12.640000
  Q     19.870000    7.000000    6.850000
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  Q     19.360000    7.640000    6.750000
  Q     10.400000   10.950000    4.170000
  Q     11.640000   10.810000    5.270000
  Q     11.100000   10.590000    4.620000
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  Q      4.540000    7.660000    7.000000
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  Q      8.740000   13.640000    5.320000
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  Q      9.600000   13.590000    5.420000
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  Q      9.530000    2.710000   14.790000
  Q      9.600000    2.770000   13.940000
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  Q     16.500000   20.270000   13.840000
  Q     16.630000   20.910000   13.300000
  Q     11.970000    9.550000    1.130000
  Q     11.690000    9.750000   -0.440000
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  Q      5.250000   11.140000    4.640000
  Q      4.940000   12.260000    5.890000
  Q      4.850000   11.830000    5.090000
  Q     10.670000   16.760000    5.400000
  Q     10.040000   15.510000    4.850000
  Q     10.510000   16.200000    4.780000
  Q     11.580000    6.220000    0.740000
  Q     11.100000    7.720000    0.840000
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  Q      1.110000   12.070000   10.670000
  Q      1.830000   13.560000   10.630000
  Q      1.180000   12.950000   10.490000
  Q     11.630000    2.710000   17.000000
  Q     11.440000    1.870000   18.200000
  Q     11.460000    2.600000   17.850000
  Q     12.970000   18.410000   11.290000
  Q     11.580000   17.950000   12.060000
  Q     12.280000   18.450000   11.860000
  Q     12.580000   19.190000   16.970000
  Q     12.950000   18.810000   18.390000
  Q     13.100000   19.150000   17.630000
  Q      4.770000    6.150000    3.380000
  Q      3.300000    5.950000    2.830000
  Q      4.080000    6.350000    2.920000
  Q      8.810000    6.700000    0.860000
  Q      7.500000    7.120000    1.480000
  Q      7.990000    6.750000    0.920000
  Q     17.460000   18.790000    5.820000
  Q     17.930000   17.600000    6.430000
  Q     17.800000   18.080000    5.800000
  Q     13.320000   19.300000    5.930000
  Q     13.090000   20.770000    6.180000
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  Q     12.910000   21.390000   10.870000
  Q     14.070000   22.430000   11.180000
  Q     13.720000   21.670000   10.930000
  Q     16.710000   10.640000    8.790000
  Q     16.040000   11.110000   10.120000
  Q     16.490000   11.180000    9.390000
  Q     16.260000   11.970000   18.100000
  Q     14.790000   11.490000   17.780000
  Q     15.440000   11.800000   18.240000
  Q      5.840000   17.670000   16.830000
  Q      6.380000   19.150000   17.360000
  Q      5.830000   18.440000   17.300000
  Q     13.020000    3.610000   18.880000
  Q     14.230000    4.460000   18.610000
  Q     13.700000    4.040000   19.110000
  Q      3.630000    5.240000   12.880000
  Q      2.780000    5.250000   11.410000
  Q      3.350000    5.480000   12.050000
  Q     15.160000    6.850000    5.630000
  Q     15.680000    7.250000    4.160000
  Q     15.420000    6.690000    4.790000
  Q     11.010000   16.380000   13.280000
  Q     10.410000   16.020000   11.930000
  Q     10.500000   16.510000   12.610000
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  Q     19.340000   13.190000   10.310000
  Q     18.980000   12.450000   10.480000
  Q      1.960000   10.240000    9.910000
  Q      1.140000   10.180000    8.680000
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  Q      8.800000   13.540000    1.270000
  Q      7.310000   13.750000    1.320000
  Q      8.080000   13.810000    1.620000
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  Q     15.440000   18.300000   13.460000
  Q     15.470000   17.600000   12.990000
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  Q     16.640000   14.710000   15.800000
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  Q      5.930000   13.960000    4.810000
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  Q      6.660000    8.990000    2.940000
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  Q      6.180000   12.750000    8.100000
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  Q     15.100000   14.400000    9.860000
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  Q      9.620000   17.530000   16.670000
  Q     10.380000   17.850000   16.560000
  Q      8.070000   18.030000    8.940000
  Q      9.150000   17.000000    8.900000
  Q      8.600000   17.500000    8.570000
  Q      8.030000    6.330000    6.260000
  Q      8.360000    7.140000    5.120000
  Q      8.100000    6.480000    5.440000
  Q     18.820000    9.040000   18.120000
  Q     18.220000   10.370000   18.120000
  Q     18.280000    9.610000   18.390000
  Q     15.960000   12.690000    6.800000
  Q     15.750000   12.060000    8.180000
  Q     15.510000   12.560000    7.510000
  Q     17.660000    2.600000   13.210000
  Q     18.080000    1.190000   13.110000
  Q     17.600000    1.800000   13.390000
  Q     18.550000   12.640000    6.780000
  Q     18.040000   12.680000    5.310000
  Q     17.960000   12.650000    6.160000
  Q      5.320000   19.120000    6.760000
  Q      5.680000   18.070000    7.790000
  Q      5.170000   18.620000    7.420000
  Q     18.290000   18.080000   14.290000
  Q     17.140000   17.260000   13.580000
  Q     17.950000   17.460000   13.840000
  Q      0.460000   13.860000   12.520000
  Q      1.410000   13.300000   13.660000
  Q      0.970000   13.900000   13.210000
  Q     17.290000    3.750000    5.990000
  Q     18.130000    2.510000    5.770000
  Q     17.440000    2.950000    6.080000
  Q      2.680000   14.200000   12.280000
  Q      3.310000   15.170000   11.290000
  Q      3.160000   14.400000   11.640000
  Q      2.540000   16.550000   14.930000
  Q      1.890000   15.230000   14.420000
  Q      2.350000   15.730000   14.960000
  Q     16.480000    9.690000    3.970000
  Q     17.250000   10.990000    4.280000
  Q     17.100000   10.140000    4.320000
  Q     19.460000   15.610000   11.410000
  Q     18.260000   16.350000   10.810000
  Q     18.830000   15.710000   10.870000
  Q     12.700000   15.110000    2.310000
  Q     12.870000   16.310000    1.340000
  Q     12.620000   15.530000    1.570000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.451501   20.824782   22.431049
   1 H     1.0000    0     1.008   24.642029   19.237412   23.281426
   2 H     1.0000    0     1.008   21.864131   20.957063   23.753858
   3 C     6.0000    0    12.011   22.733405   20.484631   19.709844
   4 H     1.0000    0     1.008   22.109796   22.260974   18.689391
   5 H     1.0000    0     1.008   24.490851   19.747638   18.708289
   6 C     6.0000    0    12.011   20.635809   18.481522   19.407487
   7 H     1.0000    0     1.008   21.391700   16.591795   19.369693
   8 H     1.0000    0     1.008   19.709844   18.613802   17.442172
   9 C     6.0000    0    12.011   18.443727   18.424830   21.353905
  10 H     1.0000    0     1.008   19.237412   17.725631   23.262529
  11 H     1.0000    0     1.008   16.969741   17.234302   20.673604
  12 O     8.0000    0    15.999   17.366583   20.938166   21.542878
  13 H     1.0000    0     1.008   16.157158   20.881474   22.941275
  14 O     8.0000    0    15.999   25.019974   23.111351   22.714508
  15 H     1.0000    0     1.008   23.980625   24.604234   22.223179
  16 O     8.0000    0    15.999   13.190288   20.975960   26.361680
  17 H     1.0000    0     1.008   12.831240   22.279871   25.076666
  18 H     1.0000    0     1.008   11.867480   19.785433   26.645138
  19 O     8.0000    0    15.999   21.089344   13.095802   16.119364
  20 H     1.0000    0     1.008   22.090899   14.418610   15.212295
  21 H     1.0000    0     1.008   21.108241   11.621816   15.042220
  22 O     8.0000    0    15.999   25.360125   23.035762   28.534865
  23 H     1.0000    0     1.008   25.246741   23.753858   26.890803
  24 H     1.0000    0     1.008   23.980625   21.826337   28.761632
  25 O     8.0000    0    15.999   21.864131   18.878364   29.007296
  26 H     1.0000    0     1.008   20.314556   19.842124   29.215166
  27 H     1.0000    0     1.008   21.259419   17.536659   27.930152
  28 O     8.0000    0    15.999   13.568234   26.229399   24.245186
  29 H     1.0000    0     1.008   15.382371   26.267193   24.207392
  30 H     1.0000    0     1.008   13.058008   26.304988   22.525536
  31 O     8.0000    0    15.999   29.933262   21.127138   23.016864
  32 H     1.0000    0     1.008   28.194714   21.656261   23.054659
  33 H     1.0000    0     1.008   30.783639   22.808994   22.922378
  34 O     8.0000    0    15.999   18.084679   26.002632   26.607344
  35 H     1.0000    0     1.008   17.631145   25.964837   28.308097
  36 H     1.0000    0     1.008   19.369693   27.249851   26.890803
  37 O     8.0000    0    15.999   24.339673   16.818563   14.872145
  38 H     1.0000    0     1.008   25.643584   15.741419   14.418610
  39 H     1.0000    0     1.008   24.434159   18.330343   13.889487
  40 O     8.0000    0    15.999   23.886138   10.469083   19.520871
  41 H     1.0000    0     1.008   23.527090   11.716302   18.235857
  42 H     1.0000    0     1.008   24.906590   11.149384   20.862577
  43 O     8.0000    0    15.999   26.191604   26.739625   32.616673
  44 H     1.0000    0     1.008   27.344337   25.794762   33.769406
  45 H     1.0000    0     1.008   25.794762   25.700275   31.142687
  46 O     8.0000    0    15.999   15.703624    9.902165   15.231193
  47 H     1.0000    0     1.008   15.098912    8.314795   14.739864
  48 H     1.0000    0     1.008   17.517761    9.543117   15.306782
  49 O     8.0000    0    15.999   25.549097   18.746083   32.730057
  50 H     1.0000    0     1.008   24.301878   18.292549   31.463940
  51 H     1.0000    0     1.008   24.679823   18.500419   34.374118
  52 O     8.0000    0    15.999   21.335008   13.379261   28.289200
  53 H     1.0000    0     1.008   20.295659   13.020213   29.744289
  54 H     1.0000    0     1.008   20.409042   12.358809   27.079775
  55 O     8.0000    0    15.999   16.478412   21.032652   30.292310
  56 H     1.0000    0     1.008   16.421720   19.558665   31.369454
  57 H     1.0000    0     1.008   15.212295   21.221624   29.045091
  58 O     8.0000    0    15.999   20.938166    8.957302   13.681617
  59 H     1.0000    0     1.008   21.523981    7.332137   14.267432
  60 H     1.0000    0     1.008   21.335008    9.089583   11.886377
  61 O     8.0000    0    15.999   21.712953   25.700275   14.324124
  62 H     1.0000    0     1.008   22.336563   27.325440   14.891042
  63 H     1.0000    0     1.008   20.427940   25.303433   15.628035
  64 O     8.0000    0    15.999   24.075111   28.232508   22.128693
  65 H     1.0000    0     1.008   25.454611   27.967947   20.994857
  66 H     1.0000    0     1.008   24.906590   28.497070   23.734960
  67 O     8.0000    0    15.999   19.483076   28.799426   19.350796
  68 H     1.0000    0     1.008   21.221624   28.175817   19.785433
  69 H     1.0000    0     1.008   18.387035   27.382132   18.972850
  70 O     8.0000    0    15.999   12.037555   28.251406   19.275207
  71 H     1.0000    0     1.008   11.187179   28.761632   17.725631
  72 H     1.0000    0     1.008   11.754097   29.536419   20.465734
  73 O     8.0000    0    15.999    8.787227   22.620022   30.802536
  74 H     1.0000    0     1.008    8.598254   22.487741   32.597776
  75 H     1.0000    0     1.008    9.391939   21.013755   30.216721
  76 O     8.0000    0    15.999   10.299007   17.404378   29.328550
  77 H     1.0000    0     1.008   10.979309   16.591795   30.783639
  78 H     1.0000    0     1.008    8.825021   16.421720   28.969502
  79 O     8.0000    0    15.999   30.367899   20.522426   28.761632
  80 H     1.0000    0     1.008   30.235618   20.673604   26.985289
  81 H     1.0000    0     1.008   28.799426   21.353905   29.120680
  82 O     8.0000    0    15.999   12.075350   16.686282   17.744528
  83 H     1.0000    0     1.008   10.563569   17.574453   17.158713
  84 H     1.0000    0     1.008   11.565124   16.176056   19.501974
  85 O     8.0000    0    15.999   17.687837   11.716302   20.333453
  86 H     1.0000    0     1.008   18.651597   12.642268   19.161823
  87 H     1.0000    0     1.008   16.761871   10.639158   19.218515
  88 O     8.0000    0    15.999   16.346131   16.516206   14.494199
  89 H     1.0000    0     1.008   17.574453   15.382371   15.061117
  90 H     1.0000    0     1.008   14.909939   16.308337   15.628035
  91 O     8.0000    0    15.999   17.612248   24.282981   17.857912
  92 H     1.0000    0     1.008   16.100467   23.697166   17.045330
  93 H     1.0000    0     1.008   17.744528   22.979070   19.105131
  94 O     8.0000    0    15.999   11.149384   26.853008   28.648248
  95 H     1.0000    0     1.008   10.166727   25.473508   29.271858
  96 H     1.0000    0     1.008   12.245425   26.153810   27.249851
  97 Q     0.6645    0     0.000   21.372803   24.453056    4.440856
  98 Q     0.6645    0     0.000   21.864131   25.322330    7.105370
  99 Q    -1.3290    0     0.000   22.279871   24.831001    5.688076
 100 Q     0.6645    0     0.000   28.383687   27.590002   27.287645
 101 Q     0.6645    0     0.000   27.873460   30.462385   26.720728
 102 Q    -1.3290    0     0.000   27.495515   28.912810   26.928597
 103 Q     0.6645    0     0.000   13.171391   32.786748   27.760077
 104 Q     0.6645    0     0.000   15.231193   32.446598   25.662481
 105 Q    -1.3290    0     0.000   14.664275   32.956824   27.079775
 106 Q     0.6645    0     0.000   29.555317    5.536898   16.289439
 107 Q     0.6645    0     0.000   31.841885    4.440856   15.080015
 108 Q    -1.3290    0     0.000   30.632461    4.459754   16.176056
 109 Q     0.6645    0     0.000   25.397919   20.276761    3.571582
 110 Q     0.6645    0     0.000   23.886138   19.558665    6.066021
 111 Q    -1.3290    0     0.000   24.679823   19.256309    4.705418
 112 Q     0.6645    0     0.000    5.064466   30.405693   13.795001
 113 Q     0.6645    0     0.000    3.571582   28.421481   15.268987
 114 Q    -1.3290    0     0.000    4.119603   29.876570   14.966631
 115 Q     0.6645    0     0.000   23.886138   29.007296   28.402584
 116 Q     0.6645    0     0.000   21.901926   30.651358   29.838776
 117 Q    -1.3290    0     0.000   22.412152   29.555317   28.780529
 118 Q     0.6645    0     0.000   31.161584   16.138261   34.430810
 119 Q     0.6645    0     0.000   28.478173   16.724076   33.504844
 120 Q    -1.3290    0     0.000   29.744289   15.835905   33.712714
 121 Q     0.6645    0     0.000   18.292549    5.196747   11.300562
 122 Q     0.6645    0     0.000   20.616912    4.440856    9.788781
 123 Q    -1.3290    0     0.000   19.596460    4.403062   11.054898
 124 Q     0.6645    0     0.000   26.493960   10.828131   29.423036
 125 Q     0.6645    0     0.000   24.207392   12.056453   27.949050
 126 Q    -1.3290    0     0.000   25.379022   10.960412   28.232508
 127 Q     0.6645    0     0.000    6.443966   18.273652   15.363473
 128 Q     0.6645    0     0.000    8.088028   18.613802   12.944624
 129 Q    -1.3290    0     0.000    7.823466   18.273652   14.494199
 130 Q     0.6645    0     0.000   22.166488    2.966870   14.210741
 131 Q     0.6645    0     0.000   24.736515    2.343260   15.457960
 132 Q    -1.3290    0     0.000   23.300323    3.023562   15.363473
 133 Q     0.6645    0     0.000   16.005980   23.073556   37.775625
 134 Q     0.6645    0     0.000   17.290994   21.769645   39.835427
 135 Q    -1.3290    0     0.000   16.194953   21.864131   38.739386
 136 Q     0.6645    0     0.000   29.668700   11.999761   33.259180
 137 Q     0.6645    0     0.000   30.160029    9.032891   32.408803
 138 Q    -1.3290    0     0.000   29.328550   10.412391   32.919029
 139 Q     0.6645    0     0.000   24.358570    4.573137   28.175817
 140 Q     0.6645    0     0.000   24.075111    7.540007   28.308097
 141 Q    -1.3290    0     0.000   23.659371    5.971535   28.610454
 142 Q     0.6645    0     0.000    8.371487   24.377467   20.598015
 143 Q     0.6645    0     0.000   10.941514   23.375912   19.161823
 144 Q    -1.3290    0     0.000    9.316350   23.394810   19.690946
 145 Q     0.6645    0     0.000   33.618228   27.268748   34.506399
 146 Q     0.6645    0     0.000   35.262290   28.289200   32.371009
 147 Q    -1.3290    0     0.000   33.977276   27.608899   32.975721
 148 Q     0.6645    0     0.000    2.513336   19.350796   31.218276
 149 Q     0.6645    0     0.000    0.642507   17.952398   29.536419
 150 Q    -1.3290    0     0.000    1.738548   19.029542   29.838776
 151 Q     0.6645    0     0.000    8.636048   28.856118   32.956824
 152 Q     0.6645    0     0.000   11.300562   28.345892   32.163139
 153 Q    -1.3290    0     0.000   10.223418   28.780529   33.202488
 154 Q     0.6645    0     0.000   32.219831   18.292549   12.509987
 155 Q     0.6645    0     0.000   33.221385   16.383926   14.305227
 156 Q    -1.3290    0     0.000   32.125344   17.366583   13.681617
 157 Q     0.6645    0     0.000   27.590002   32.937927   33.051310
 158 Q     0.6645    0     0.000   27.306543   30.008851   33.278077
 159 Q    -1.3290    0     0.000   27.986844   31.463940   33.504844
 160 Q     0.6645    0     0.000    9.240761   30.897022   28.213611
 161 Q     0.6645    0     0.000    8.371487   33.863892   28.478173
 162 Q    -1.3290    0     0.000    9.391939   32.559981   28.232508
 163 Q     0.6645    0     0.000   18.292549   11.036001   23.394810
 164 Q     0.6645    0     0.000   17.895706    8.862816   25.567995
 165 Q    -1.3290    0     0.000   18.160268   10.393494   24.906590
 166 Q     0.6645    0     0.000    4.289678   16.157158    7.124268
 167 Q     0.6645    0     0.000    4.875493   14.683172    9.637603
 168 Q    -1.3290    0     0.000    3.892836   15.382371    8.560459
 169 Q     0.6645    0     0.000   17.782323   10.015549    8.919507
 170 Q     0.6645    0     0.000   19.256309   11.376151    7.105370
 171 Q    -1.3290    0     0.000   19.029542   10.166727    8.069131
 172 Q     0.6645    0     0.000   29.536419    9.675398   23.451501
 173 Q     0.6645    0     0.000   31.615118    9.089583   21.637364
 174 Q    -1.3290    0     0.000   30.689152    8.730535   22.827892
 175 Q     0.6645    0     0.000   21.618467    5.385719    4.969980
 176 Q     0.6645    0     0.000   20.635809    7.199857    6.727425
 177 Q    -1.3290    0     0.000   21.580672    5.971535    6.368377
 178 Q     0.6645    0     0.000   33.769406    8.541562   18.103576
 179 Q     0.6645    0     0.000   31.067098    9.618706   18.122474
 180 Q    -1.3290    0     0.000   32.578879    9.543117   18.519316
 181 Q     0.6645    0     0.000   17.631145   16.969741   35.715824
 182 Q     0.6645    0     0.000   16.213850   19.256309   36.396125
 183 Q    -1.3290    0     0.000   16.780768   18.198063   35.375673
 184 Q     0.6645    0     0.000   -0.113384   19.690946   22.922378
 185 Q     0.6645    0     0.000    2.702308   18.500419   23.016864
 186 Q    -1.3290    0     0.000    1.341706   19.199618   22.374357
 187 Q     0.6645    0     0.000   14.097357    4.327473   12.075350
 188 Q     0.6645    0     0.000   13.681617    6.236096   10.223418
 189 Q    -1.3290    0     0.000   14.380816    5.688076   11.470638
 190 Q     0.6645    0     0.000   15.646932   30.897022   29.914365
 191 Q     0.6645    0     0.000   15.968186   29.252961   32.465495
 192 Q    -1.3290    0     0.000   15.590241   30.537974   31.501735
 193 Q     0.6645    0     0.000   39.060639   19.350796   16.497309
 194 Q     0.6645    0     0.000   40.005502   20.012200   13.889487
 195 Q    -1.3290    0     0.000   39.797632   20.257864   15.420165
 196 Q     0.6645    0     0.000    8.012439   20.427940   21.523981
 197 Q     0.6645    0     0.000    6.292788   20.409042   24.112905
 198 Q    -1.3290    0     0.000    7.029781   19.861022   22.695611
 199 Q     0.6645    0     0.000   27.363234   35.432365   18.783878
 200 Q     0.6645    0     0.000   28.440378   37.548858   20.144481
 201 Q    -1.3290    0     0.000   28.459276   36.093769   19.653152
 202 Q     0.6645    0     0.000   21.939720   39.079536   15.155604
 203 Q     0.6645    0     0.000   20.409042   39.060639   17.423275
 204 Q    -1.3290    0     0.000   20.616912   38.928358   15.873700
 205 Q     0.6645    0     0.000   28.667145    5.574692   22.242077
 206 Q     0.6645    0     0.000   25.908145    5.196747   21.769645
 207 Q    -1.3290    0     0.000   27.306543    4.762110   22.204282
 208 Q     0.6645    0     0.000   33.618228    9.448631   25.114460
 209 Q     0.6645    0     0.000   35.923694    8.692740   27.060878
 210 Q    -1.3290    0     0.000   34.657577    9.543117   26.456166
 211 Q     0.6645    0     0.000   14.966631    4.403062   32.352111
 212 Q     0.6645    0     0.000   17.763426    5.083363   32.730057
 213 Q    -1.3290    0     0.000   16.497309    4.648726   31.917474
 214 Q     0.6645    0     0.000   13.473747   16.875254   34.374118
 215 Q     0.6645    0     0.000   12.075350   15.193398   35.867002
 216 Q    -1.3290    0     0.000   12.302117   15.968186   34.544194
 217 Q     0.6645    0     0.000   23.470399   23.224734   13.228083
 218 Q     0.6645    0     0.000   26.210501   22.412152   12.850138
 219 Q    -1.3290    0     0.000   24.660926   22.204282   12.604473
 220 Q     0.6645    0     0.000   25.719173   30.613563   13.719412
 221 Q     0.6645    0     0.000   23.073556   31.558426   12.906829
 222 Q    -1.3290    0     0.000   24.131803   30.953714   13.927282
 223 Q     0.6645    0     0.000    6.784117   24.585337   36.717379
 224 Q     0.6645    0     0.000    7.332137   22.072001   38.021290
 225 Q    -1.3290    0     0.000    7.275446   23.092453   36.792968
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 470 Q     0.6645    0     0.000   27.684488   17.272097   38.380338
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 473 Q     0.6645    0     0.000    8.976199    6.897500   27.911255
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 476 Q     0.6645    0     0.000    3.288123   18.500419   35.734721
 477 Q    -1.3290    0     0.000    3.741658   19.728741   34.941036
 478 Q     0.6645    0     0.000    7.823466    0.491329   23.886138
 479 Q     0.6645    0     0.000    9.902165    2.210980   23.319220
 480 Q    -1.3290    0     0.000    8.711637    1.228322   22.884583
 481 Q     0.6645    0     0.000   25.945940    9.051788   17.706734
 482 Q     0.6645    0     0.000   26.890803    8.352590   14.928836
 483 Q    -1.3290    0     0.000   27.004186    8.938405   16.459515
 484 Q     0.6645    0     0.000   33.108002   26.890803   21.675159
 485 Q     0.6645    0     0.000   31.728502   27.306543   24.037316
 486 Q    -1.3290    0     0.000   31.936372   26.701830   22.638919
 487 Q     0.6645    0     0.000   13.076905    9.713192   21.826337
 488 Q     0.6645    0     0.000   13.643823    6.859706   20.692501
 489 Q    -1.3290    0     0.000   12.925727    8.428179   20.824782
 490 Q     0.6645    0     0.000   14.928836   41.611769   21.240522
 491 Q     0.6645    0     0.000   14.683172   38.871667   20.163378
 492 Q    -1.3290    0     0.000   15.231193   40.043297   21.146035
 493 Q     0.6645    0     0.000   19.993302   31.955269   34.468605
 494 Q     0.6645    0     0.000   21.675159   31.690707   36.641790
 495 Q    -1.3290    0     0.000   20.522426   31.237173   35.734721
 496 Q     0.6645    0     0.000    4.837699   15.023323   27.854563
 497 Q     0.6645    0     0.000    5.196747   16.724076   30.216721
 498 Q    -1.3290    0     0.000    5.366822   15.401268   29.366344
 499 Q     0.6645    0     0.000   16.365028   23.375912    5.442411
 500 Q     0.6645    0     0.000   15.968186   20.465734    5.291233
 501 Q    -1.3290    0     0.000   16.516206   21.864131    5.895946
 502 Q     0.6645    0     0.000   15.628035    3.855041   18.216960
 503 Q     0.6645    0     0.000   17.631145    5.347925   20.106686
 504 Q    -1.3290    0     0.000   16.194953    4.573137   19.615357
 505 Q     0.6645    0     0.000    9.184069   32.786748   21.013755
 506 Q     0.6645    0     0.000   10.166727   33.807201   23.640474
 507 Q    -1.3290    0     0.000   10.261213   33.145796   22.185385
 508 Q     0.6645    0     0.000   13.700514   36.736276   27.023084
 509 Q     0.6645    0     0.000   13.417056   38.607105   24.868796
 510 Q    -1.3290    0     0.000   13.417056   38.191365   26.361680
 511 Q     0.6645    0     0.000   13.417056   31.104892   14.040665
 512 Q     0.6645    0     0.000   12.415501   28.912810   12.491090
 513 Q    -1.3290    0     0.000   12.339912   30.084440   13.549336
 514 Q     0.6645    0     0.000   11.716302   37.189810   18.046885
 515 Q     0.6645    0     0.000   11.810788   34.922139   19.861022
 516 Q    -1.3290    0     0.000   12.472192   35.980386   18.802775
 517 Q     0.6645    0     0.000   10.317905    8.239206    9.902165
 518 Q     0.6645    0     0.000   12.698960    9.713192    8.749432
 519 Q    -1.3290    0     0.000   11.413946    8.673843    8.768329
 520 Q     0.6645    0     0.000   31.048200   17.517761   22.393255
 521 Q     0.6645    0     0.000   32.238728   15.250090   21.523981
 522 Q    -1.3290    0     0.000   31.142687   16.024878   22.336563
 523 Q     0.6645    0     0.000   23.357015   27.079775   41.555078
 524 Q     0.6645    0     0.000   23.092453   26.248296   38.626002
 525 Q    -1.3290    0     0.000   23.111351   26.078221   40.232269
 526 Q     0.6645    0     0.000   38.626002   30.670255   32.975721
 527 Q     0.6645    0     0.000   36.188255   31.879680   31.426146
 528 Q    -1.3290    0     0.000   37.737831   31.237173   31.709605
 529 Q     0.6645    0     0.000   17.385480   15.854802    5.877048
 530 Q     0.6645    0     0.000   19.823227   16.213850    7.237651
 531 Q    -1.3290    0     0.000   18.651597   15.363473    6.708528
 532 Q     0.6645    0     0.000   22.431049   35.432365   17.479967
 533 Q     0.6645    0     0.000   23.905036   33.826098   16.005980
 534 Q    -1.3290    0     0.000   23.810549   34.941036   17.007535
 535 Q     0.6645    0     0.000   32.503290   11.073795    9.373042
 536 Q     0.6645    0     0.000   34.884344   11.584021   11.036001
 537 Q    -1.3290    0     0.000   33.826098   10.676953   10.261213
 538 Q     0.6645    0     0.000   26.739625   12.207631   24.774310
 539 Q     0.6645    0     0.000   28.345892   13.643823   22.846789
 540 Q    -1.3290    0     0.000   27.382132   12.472192   23.357015
 541 Q     0.6645    0     0.000   20.541323    8.976199   33.164694
 542 Q     0.6645    0     0.000   17.631145    9.958857   32.843440
 543 Q    -1.3290    0     0.000   19.294104   10.053343   32.994618
 544 Q     0.6645    0     0.000   38.115776   20.238967    4.818802
 545 Q     0.6645    0     0.000   36.093769   19.010645    6.614041
 546 Q    -1.3290    0     0.000   37.567756   19.445282    6.122713
 547 Q     0.6645    0     0.000   19.577563   13.001316   35.489057
 548 Q     0.6645    0     0.000   20.031097   13.813898   38.380338
 549 Q    -1.3290    0     0.000   19.709844   14.021768   36.717379
 550 Q     0.6645    0     0.000   27.778974   17.234302    5.253439
 551 Q     0.6645    0     0.000   29.876570   15.646932    3.666069
 552 Q    -1.3290    0     0.000   29.196269   16.383926    4.988877
 553 Q     0.6645    0     0.000   20.579118   24.075111    0.566918
 554 Q     0.6645    0     0.000   20.144481   21.372803    1.908623
 555 Q    -1.3290    0     0.000   19.842124   22.941275    1.473986
 556 Q     0.6645    0     0.000    3.212534   13.322569   23.375912
 557 Q     0.6645    0     0.000    1.417295   14.040665   25.454611
 558 Q    -1.3290    0     0.000    2.740103   14.229638   24.604234
 559 Q     0.6645    0     0.000   25.851454   13.983973   37.303194
 560 Q     0.6645    0     0.000   25.870351   12.944624   40.024400
 561 Q    -1.3290    0     0.000   26.399474   13.870590   38.796078
 562 Q     0.6645    0     0.000   41.328311   14.985528   17.650042
 563 Q     0.6645    0     0.000   40.931468   16.799665   19.955508
 564 Q    -1.3290    0     0.000   40.496831   15.684727   18.859467
 565 Q     0.6645    0     0.000    2.815692   24.566440   16.100467
 566 Q     0.6645    0     0.000    2.551130   24.018419   13.058008
 567 Q    -1.3290    0     0.000    2.929076   24.831001   14.456405
 568 Q     0.6645    0     0.000   20.163378   35.829207   13.076905
 569 Q     0.6645    0     0.000   18.254754   33.807201   13.171391
 570 Q    -1.3290    0     0.000   19.577563   34.393016   12.755651
 571 Q     0.6645    0     0.000   30.575769   30.122235   12.491090
 572 Q     0.6645    0     0.000   28.175817   28.402584   11.735199
 573 Q    -1.3290    0     0.000   28.950604   29.725392   12.302117
 574 Q     0.6645    0     0.000   16.894152   24.207392   31.860783
 575 Q     0.6645    0     0.000   16.005980   25.794762   34.204043
 576 Q    -1.3290    0     0.000   16.837460   25.492406   32.824543
 577 Q     0.6645    0     0.000    6.160507    7.955747   17.725631
 578 Q     0.6645    0     0.000    6.708528   10.884823   17.631145
 579 Q    -1.3290    0     0.000    5.933740    9.505322   17.253200
 580 Q     0.6645    0     0.000   22.223179   20.919268   36.698482
 581 Q     0.6645    0     0.000   20.975960   18.349241   36.226050
 582 Q    -1.3290    0     0.000   22.053104   19.350796   36.887454
 583 Q     0.6645    0     0.000   22.979070   25.681378   34.449707
 584 Q     0.6645    0     0.000   20.201172   25.208947   34.581988
 585 Q    -1.3290    0     0.000   21.712953   24.925488   34.978831
 586 Q     0.6645    0     0.000   33.637125   12.169836   28.780529
 587 Q     0.6645    0     0.000   31.652913   14.191843   29.876570
 588 Q    -1.3290    0     0.000   33.089105   13.530439   29.441933
 589 Q     0.6645    0     0.000    6.425069    8.314795   11.791891
 590 Q     0.6645    0     0.000    8.409281    9.070685   13.813898
 591 Q    -1.3290    0     0.000    7.823466    8.636048   12.358809
 592 Q     0.6645    0     0.000   37.624447   21.523981   30.197824
 593 Q     0.6645    0     0.000   40.326756   21.675159   29.536419
 594 Q    -1.3290    0     0.000   39.003947   22.242077   30.160029
 595 Q     0.6645    0     0.000    5.404617   33.807201   20.371248
 596 Q     0.6645    0     0.000    5.536898   31.936372   18.065782
 597 Q    -1.3290    0     0.000    5.914843   32.522187   19.520871
 598 Q     0.6645    0     0.000   19.974405   34.865447   30.273413
 599 Q     0.6645    0     0.000   18.179165   33.126899   31.501735
 600 Q    -1.3290    0     0.000   19.615357   33.731611   31.293865
 601 Q     0.6645    0     0.000   15.250090   34.071762   16.894152
 602 Q     0.6645    0     0.000   17.290994   32.125344   16.818563
 603 Q    -1.3290    0     0.000   16.251645   33.070207   16.194953
 604 Q     0.6645    0     0.000   15.174501   11.961966   11.829686
 605 Q     0.6645    0     0.000   15.798110   13.492645    9.675398
 606 Q    -1.3290    0     0.000   15.306782   12.245425   10.280110
 607 Q     0.6645    0     0.000   35.564646   17.083124   34.241838
 608 Q     0.6645    0     0.000   34.430810   19.596460   34.241838
 609 Q    -1.3290    0     0.000   34.544194   18.160268   34.752064
 610 Q     0.6645    0     0.000   30.160029   23.980625   12.850138
 611 Q     0.6645    0     0.000   29.763187   22.790097   15.457960
 612 Q    -1.3290    0     0.000   29.309652   23.734960   14.191843
 613 Q     0.6645    0     0.000   33.372564    4.913288   24.963282
 614 Q     0.6645    0     0.000   34.166249    2.248774   24.774310
 615 Q    -1.3290    0     0.000   33.259180    3.401507   25.303433
 616 Q     0.6645    0     0.000   35.054420   23.886138   12.812343
 617 Q     0.6645    0     0.000   34.090659   23.961727   10.034446
 618 Q    -1.3290    0     0.000   33.939481   23.905036   11.640713
 619 Q     0.6645    0     0.000   10.053343   36.131564   12.774549
 620 Q     0.6645    0     0.000   10.733644   34.147351   14.720967
 621 Q    -1.3290    0     0.000    9.769884   35.186701   14.021768
 622 Q     0.6645    0     0.000   34.563091   34.166249   27.004186
 623 Q     0.6645    0     0.000   32.389906   32.616673   25.662481
 624 Q    -1.3290    0     0.000   33.920584   32.994618   26.153810
 625 Q     0.6645    0     0.000    0.869274   26.191604   23.659371
 626 Q     0.6645    0     0.000    2.664514   25.133358   25.813659
 627 Q    -1.3290    0     0.000    1.833034   26.267193   24.963282
 628 Q     0.6645    0     0.000   32.673365    7.086473   11.319460
 629 Q     0.6645    0     0.000   34.260735    4.743213   10.903720
 630 Q    -1.3290    0     0.000   32.956824    5.574692   11.489535
 631 Q     0.6645    0     0.000    5.064466   26.834111   23.205837
 632 Q     0.6645    0     0.000    6.254994   28.667145   21.335008
 633 Q    -1.3290    0     0.000    5.971535   27.212056   21.996412
 634 Q     0.6645    0     0.000    4.799904   31.274968   28.213611
 635 Q     0.6645    0     0.000    3.571582   28.780529   27.249851
 636 Q    -1.3290    0     0.000    4.440856   29.725392   28.270303
 637 Q     0.6645    0     0.000   31.142687   18.311446    7.502213
 638 Q     0.6645    0     0.000   32.597776   20.768090    8.088028
 639 Q    -1.3290    0     0.000   32.314317   19.161823    8.163617
 640 Q     0.6645    0     0.000   36.774071   29.498625   21.561775
 641 Q     0.6645    0     0.000   34.506399   30.897022   20.427940
 642 Q    -1.3290    0     0.000   35.583543   29.687598   20.541323
 643 Q     0.6645    0     0.000   23.999522   28.553762    4.365267
 644 Q     0.6645    0     0.000   24.320775   30.821433    2.532233
 645 Q    -1.3290    0     0.000   23.848344   29.347447    2.966870

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.142365965880     0.00000000     0.00000000
 H      1   2   0     1.095673308975   102.59806998     0.00000000
 C      1   2   3     1.500133327408   115.44195344   233.80466220
 H      4   1   2     1.133181362360   115.57337197   198.41666365
 H      4   1   2     1.139254141972   106.31157248   317.53254412
 C      4   1   2     1.543146136955   111.35581524    74.55295682
 H      7   4   1     1.077218640760   111.86955089   276.67717519
 H      7   4   1     1.151781229227   110.97060840   164.22592136
 C      7   4   1     1.551579840034   118.83086839    40.42175197
 H     10   7   4     1.154729405532   108.35504258   289.97730078
 H     10   7   4     1.065316854274   109.54202096   167.69427490
 O     10   7   4     1.450448206590   108.77433156    52.09746082
 H     13  10   7     0.978825827203   106.31796834   187.50790905
 O      1   2   3     1.474957626510   104.64490924   113.01597018
 H     15   1   2     0.997095782761   108.24335955   187.80758410
 O     14  13  10     2.396560034716   177.04703712   166.38143865
 H     17  14  13     0.987218314255    67.69387333    38.55233928
 H     17  14  13     0.953624664111   125.86576572   144.53463387
 O      8   7   4     2.531106477413   131.88638630   237.68877436
 H     20   8   7     1.000649788887    77.36064969    65.80465396
 H     20   8   7     0.966126285741   172.03875713   181.96342964
 O     15   1   2     3.085514543800    97.10620757   299.05059113
 H     23  15   1     0.951262319237    22.80965083   215.48564652
 H     23  15   1     0.978212655817    95.01407726   345.03705198
 O     25  23  15     1.924811679100   166.59796198    79.76165142
 H     26  25  23     0.971905345185    94.20278720   188.01813184
 H     26  25  23     0.965090669316   138.52917206   298.21784901
 O     18  17  14     2.171128738698   141.06301052   265.60262384
 H     29  18  17     0.960416576283   101.76034681    58.44141162
 H     29  18  17     0.950052630121   100.57925879   166.64690220
 O     15   1   2     2.808576151718   102.71106366    23.80509799
 H     32  15   1     0.961873172513     6.74431922   313.45824678
 H     32  15   1     0.998548947223    94.65292368   171.59632989
 O     30  29  18     1.917654817740   136.89205428   289.13849573
 H     35  30  29     0.931665175908   116.69429929   353.02779706
 H     35  30  29     0.959426912276   125.58013495   237.97433098
 O     21  20   8     1.749685686059   156.54028633    38.76638569
 H     38  21  20     0.926606712689    94.96796558    91.28426521
 H     38  21  20     0.955458005357   134.37299814   215.03984161
 O     20   8   7     2.713392710243    83.63572656   180.94134234
 H     41  20   8     0.966488489326    22.51368241   286.95675246
 H     41  20   8     0.961925153013   127.16549055   339.87661616
 O     23  15   1     2.949711850334   136.97483316   205.11196469
 H     44  23  15     0.997095782761   101.89051451   221.21644690
 H     44  23  15     0.977241014285     7.90320615    33.90253897
 O     22  20  21     3.002948551008   102.42434576   224.19199380
 H     47  22  20     0.935735005223   126.04902523   196.12160895
 H     47  22  20     0.979438614718    29.14971636   225.97841791
 O     26  25  23     2.772778389991    70.07638304    65.70436538
 H     50  26  25     0.970618359604    15.76293814   209.86119468
 H     50  26  25     0.992673158698   107.46330283   126.80144707
 O     28  26  25     2.208551561544   132.53324427   127.35144326
 H     53  28  26     0.965142476529   104.73885169    64.26731015
 H     53  28  26     0.970206163658   119.24407518   171.72761509
 O     27  26  25     2.200613550808   163.30192726   208.41367474
 H     56  27  26     0.966540221615    87.15421941     9.56916233
 H     56  27  26     0.945780101292   120.19892794   248.15693061
 O     22  20  21     1.585749034368   170.11724078   169.31191427
 H     59  22  20     0.965297881485   128.91271170   309.90956452
 H     59  22  20     0.975448614741   111.47968901   171.97053761
 O      5   4   1     2.948321556411   154.98138306   143.05868559
 H     62   5   4     0.968762096699   106.32620045   234.63692429
 H     62   5   4     0.991261822124    51.14932770   142.34789528
 O     16  15   1     1.921301642117   141.64631429   174.20200210
 H     65  16  15     0.955248658727    83.67165863    62.22167566
 H     65  16  15     0.967315873952    97.67778616   319.86368496
 O     64  62   5     2.748344956515   118.76027088   104.30575458
 H     68  64  62     1.004091629285    77.07185736   289.97115260
 H     68  64  62     0.968968523741    55.93935796   164.66642698
 O     31  29  18     2.076270695261   152.65845130   164.76802564
 H     71  31  29     0.973550204150   162.85226956   221.76196561
 H     71  31  29     0.939042065085    81.08333332   341.00887873
 O     19  17  14     3.122002562459   100.17614548   191.81342050
 H     74  19  17     0.957810002036   135.91645353   257.00147764
 H     74  19  17     0.959687449121    34.18144386   218.00602170
 O     76  74  19     2.024697508271   171.71541779   195.43548765
 H     77  76  74     0.952575456329   109.13465818   295.98788449
 H     77  76  74     0.956504051220   111.44666021    48.96055205
 O     23  15   1     2.967456823612    95.63972778    97.37734602
 H     80  23  15     0.945991543303    81.71103804     3.29471777
 H     80  23  15     0.958436226360    13.81018180   175.58703408
 O     12  10   7     3.032276372628   148.72430398   268.21883585
 H     83  12  10     0.978263768112   144.54110935   335.67873588
 H     83  12  10     1.005335764807    77.42118477   243.13238774
 O     49  47  22     2.899344753561    89.48145721    74.87224625
 H     86  49  47     0.940531764482    67.58524228   244.35716352
 H     86  49  47     0.955562661472    35.01677377    43.01806631
 O      9   7   4     2.614211162091   143.38778154   176.81803547
 H     89   9   7     0.934077084613    66.87546039   304.39652356
 H     89   9   7     0.974525525576   102.21209578    46.55872967
 O     70  68  64     1.790474797365   156.07134474    27.08421211
 H     92  70  68     0.959687449121   129.37605409   213.44861703
 H     92  70  68     0.957392291592   114.59694790    88.65271843
 O     29  18  17     2.678843033849    81.74869916   299.83366476
 H     95  29  18     0.955091618642   117.80837679   342.89427422
 H     95  29  18     1.010395961987    16.97990489    34.48371066
 Q     62   5   4     5.274552113687   134.59309105    31.22185607
 Q     98  62   5     1.505755624263    13.43939798   220.71209556
 Q     99  98  62     0.823711114408    25.45526415   123.41291244
 Q     24  23  15     2.630703328009   101.27074487   221.06511387
 Q    101  24  23     1.572672883978   128.48071719   234.13733094
 Q    102 101  24     0.851175657547    23.73459110     8.37531052
 Q     95  29  18     3.350432807862    80.84189668   171.04602954
 Q    104  95  29     1.566077903554   102.35612498   344.46308450
 Q    105 104  95     0.851704173995    25.07765595   232.00078669
 Q     41  20   8     4.328533238870   115.14134319   217.63678748
 Q    107  41  20     1.486640507991   165.79439294    76.02710294
 Q    107  41  20     0.808331615118   160.60332431   190.21729016
 Q     98  62   5     3.103643020710   102.27715708   318.55755991
 Q    110  98  62     1.589591142401    72.64776001    40.15057265
 Q    111 110  98     0.848763806957    24.71501759   145.43563844
 Q     72  71  31     3.947264875835   152.17375533    51.48255709
 Q    113  72  71     1.528070678994    90.22512949   325.57005590
 Q    114 113  72     0.838212383588    24.83461111    93.08964121
 Q    103 102 101     2.063734479045   104.06185715   148.42319188
 Q    116 103 102     1.561089363233   145.08564408   338.10977171
 Q    117 116 103     0.850235261560    23.87687677   145.29760058
 Q     50  26  25     3.396365704691   144.44004614   257.79457844
 Q    119  50  26     1.533818763740    12.48605066   314.98722273
 Q    120 119  50     0.825772365728    24.66782473   169.83359650
 Q     60  59  22     2.581840428841    88.96541067   156.63823366
 Q    122  60  59     1.520822146078    84.22199407   108.96631107
 Q    122  60  59     0.818168686763    76.27466013   133.84910540
 Q     53  28  26     3.104094070739   117.76091308   307.91597789
 Q    125  53  28     1.579556899893    18.53382496   275.02653068
 Q    126 125  53     0.862148479092    23.98734559   224.33697162
 Q     84  83  12     2.406615881274   160.00546910   189.98567043
 Q    128  84  83     1.558107826821    80.57575007   267.77727751
 Q    129 128  84     0.851116913238    24.80336742     4.67638738
 Q    124 122  60     2.283878280469   123.83717623    45.92525516
 Q    131 124 122     1.547287949930   154.99515977   217.55794818
 Q    132 131 124     0.842436941260    24.57702112   125.20728904
 Q     57  56  27     3.872996256130    97.49208636   115.29297989
 Q    134  57  56     1.458286665920   113.61055241   213.68437616
 Q    135 134  57     0.821766390162    27.69280108   297.07620033
 Q    121 120 119     2.044529285679   122.24960634   164.32982477
 Q    137 121 120     1.653783540854   166.27780096   124.37215882
 Q    137 121 120     0.877724330300   168.04334495    12.52966244
 Q    127 126 125     3.422995763947   123.32002480   130.51950932
 Q    140 127 126     1.578701998478    14.67109123   339.50383356
 Q    140 127 126     0.858719977641    38.25178011   322.71399006
 Q     31  29  18     2.869006796785   124.83589171    48.90554262
 Q    143  31  29     1.645630578228    64.17125367   233.17573194
 Q    143  31  29     0.866487160897    84.92284854   241.35731104
 Q     45  44  23     3.432622903845   123.17960925   108.93043351
 Q    146  45  44     1.524926227724   123.23509208   326.21294697
 Q    147 146  45     0.833306666240    25.43113210   346.20376440
 Q     75  74  19     3.695524320039    85.86385947   257.37098793
 Q    149  75  74     1.523088966541   154.16154507    18.89010023
 Q    150 149  75     0.828794305000    25.60083655   320.42583517
 Q     96  95  29     2.768158232472    84.74817350   186.64533824
 Q    152  96  95     1.495794103478    53.81815282   310.90534827
 Q    153 152  96     0.824803006784    27.25121553   207.62693722
 Q     39  38  21     3.866910911826   121.53624871   176.01134864
 Q    155  39  38     1.484419078293    85.21723419   131.45292355
 Q    155  39  38     0.791833315793    61.48585522   120.53716792
 Q     44  23  15     3.370296722842   136.83561023   354.88631707
 Q    158  44  23     1.561857868053    10.98923254   220.92620932
 Q    158  44  23     0.842674314311    34.24163031   232.62760841
 Q    104  95  29     2.320344801964    45.19520775   120.26541090
 Q    161 104  95     1.641980511456    81.24975899   168.62327593
 Q    161 104  95     0.883685464405    59.39241950   170.23401243
 Q     86  49  47     1.690088755066   143.20578209   117.14960340
 Q    164  86  49     1.639847553890   142.87621416   320.08026360
 Q    164  86  49     0.872066511225   161.29216559   292.65147556
 Q    129 128  84     3.900833244321   108.80991133   146.64449208
 Q    167 129 128     1.572704676664    52.84255161   306.35581876
 Q    168 167 129     0.855686858611    26.15936512   115.78652047
 Q     61  59  22     2.497879100357   117.65719155   271.13293097
 Q    170  61  59     1.431223253025    96.32091901   149.12242755
 Q    170  61  59     0.802807573457    75.70622538   169.76146473
 Q     43  41  20     2.913382913384   135.97003628   211.26370144
 Q    173  43  41     1.492548156677   111.89592776    50.88315993
 Q    174 173  43     0.820426718239    27.62823132   234.27421065
 Q    123 122  60     2.652055806351   128.15789720   236.48008681
 Q    176 123 122     1.434189666676    55.26671444    44.81754837
 Q    176 123 122     0.802558409089    35.04256994    77.08077061
 Q    174 173  43     2.209208002882   162.17709459     0.72425082
 Q    179 174 173     1.539447953001    57.76199143     5.15891932
 Q    180 179 174     0.828070045346    23.98463707    55.00836211
 Q     57  56  27     2.752544277573   152.52597514    77.91202725
 Q    182  57  56     1.468400490330    71.09283061    60.17605263
 Q    182  57  56     0.810802072025    44.47471959    66.75447603
 Q    150 149  75     3.640933946119   120.68800206   320.02707109
 Q    185 150 149     1.618486947739    76.75032960    68.23736681
 Q    185 150 149     0.862902080192    98.56301060    68.38629630
 Q    122  60  59     2.303931422591   128.12367752   274.61377235
 Q    188 122  60     1.424394608246    83.38576545   111.10962292
 Q    188 122  60     0.802059848141    64.50472449    89.32124592
 Q    106 105 104     1.925746608461   114.29034022   100.96747336
 Q    191 106 105     1.615023219647   169.87603119   219.69498213
 Q    191 106 105     0.861742420912   151.00503845   183.62943955
 Q    156 155  39     3.654941860003   102.28066411   209.71864950
 Q    194 156 155     1.508940025316    95.13588222   311.42043732
 Q    195 194 156     0.827707677867    25.49936489   143.91213064
 Q    145 143  31     1.970253790759    90.19465571   114.38805980
 Q    197 145 143     1.644718820954   127.49555121   349.11490065
 Q    197 145 143     0.863017960416   147.32027776   359.36214774
 Q     66  65  16     4.241638834224   102.63510944   176.56931316
 Q    200  66  65     1.448343881818   132.58749443    67.67894397
 Q    201 200  66     0.812773031049    27.52811416    55.86064566
 Q    200  66  65     3.955780580366   114.54903814   297.65494628
 Q    203 200  66     1.447825956391    90.01400561    66.11020698
 Q    203 200  66     0.800499843848   110.81002008    47.00438920
 Q    175 174 173     2.007461083060   113.10494298   122.14640871
 Q    206 175 174     1.494690603436   131.13101670   250.80185090
 Q    207 206 175     0.808331615118    25.34630674   201.85048956
 Q    175 174 173     2.002748111970    87.57927649   256.90678579
 Q    209 175 174     1.645995139726   154.90328154   251.79848200
 Q    210 209 175     0.868216562846    21.78712227   220.71451168
 Q    165 164  86     4.567296793509   163.14694568   258.07847290
 Q    212 165 164     1.536229149574    69.77524571   240.38308733
 Q    213 212 165     0.828673639016    24.28316058   322.26530652
 Q    184 182  57     1.957907045802   105.63734443    84.57980138
 Q    215 184 182     1.401356485695   123.12358471    52.71923443
 Q    215 184 182     0.789240140895   152.71264426    44.21271755
 Q     62   5   4     1.708039812182    75.74872291   359.47376969
 Q    218  62   5     1.525581856211   141.09612669   265.04280510
 Q    219 218  62     0.837496268648    29.16372400   191.50690861
 Q     63  62   5     2.572178065376   139.72351257   123.49785935
 Q    221  63  62     1.547546445183    69.87792329   104.80150347
 Q    222 221  63     0.841189633793    25.37370273    49.81556894
 Q     75  74  19     2.627945965959   146.10402205   169.90277764
 Q    224  75  74     1.526138918972    86.41901383   167.85028131
 Q    224  75  74     0.832646383527    61.64276587   167.23374114
 Q    212 165 164     3.736602735106    68.93586613   108.45218987
 Q    227 212 165     1.479763494617    90.16475975     7.48668442
 Q    228 227 212     0.809258920247    25.29434878   251.89222072
 Q     80  23  15     1.659668641627   124.50779394   127.81750394
 Q    230  80  23     1.630122694769   134.12457992   346.52648858
 Q    230  80  23     0.858079250419   149.94931774     9.20075064
 Q    212 165 164     2.587972179139    55.82253959   352.31771732
 Q    233 212 165     1.568629975488    83.30047052   198.20860377
 Q    233 212 165     0.839821409587    81.56540666   222.78694394
 Q    154 153 152     2.073668247334    95.64703634   148.41669226
 Q    236 154 153     1.552063143045   164.68695884    73.77670641
 Q    236 154 153     0.852642949892   158.67129616   348.98851026
 Q     81  80  23     3.854789228998   102.33319086   164.03616723
 Q    239  81  80     1.605303709583   104.90512261   214.43179635
 Q    239  81  80     0.854224794770   117.30064257   234.81376893
 Q    156 155  39     2.924277688593   120.70319206   135.60677027
 Q    242 156 155     1.446409347315    53.91718832     7.88910389
 Q    243 242 156     0.816088230524    28.31160767     5.16035092
 Q    111 110  98     2.509820710728   135.20620760    21.01101818
 Q    245 111 110     1.663490306554    64.37542135   217.94288405
 Q    246 245 111     0.873212459829    21.25178711   306.87013126
 Q    168 167 129     2.401416248800   147.20606377   272.11039082
 Q    248 168 167     1.549096510873    84.57966084   100.48519318
 Q    248 168 167     0.845813218152    63.71711211    84.42535352
 Q     99  98 100     3.240385779502   108.82222848   187.13932732
 Q    251  99  98     1.624222891108    56.78028501   156.53853889
 Q    251  99  98     0.867236991831    35.43018026   162.90998858
 Q    165 164  86     2.093251059954   124.44830425    64.12480773
 Q    254 165 164     1.546641522784    78.75914240   180.10599788
 Q    254 165 164     0.854458893101    69.71120460   204.60956983
 Q    201 200  66     3.524045970188   159.15015174     1.78514729
 Q    257 201 200     1.529248181297    77.22895651    13.31502221
 Q    257 201 200     0.825166649835    63.97041277    34.90000763
 Q    112 111 110     1.856690604274   113.31833324   250.33962160
 Q    260 112 111     1.607264757282   140.79440447   135.24843094
 Q    260 112 111     0.870000000000   153.43599033    97.76247172
 Q    129 128  84     2.736622005320   156.31867785   236.24967667
 Q    263 129 128     1.706751299985    69.72672998    34.64868110
 Q    264 263 129     0.912688336728    21.05823157   247.78045826
 Q    222 221  63     2.102403386603   149.41447207   273.64047585
 Q    266 222 221     1.503961435676   122.13108522    55.21423863
 Q    267 266 222     0.837794724261    27.25708394   248.48954031
 Q    171 170  61     3.330540496676   149.98259980   110.27061523
 Q    269 171 170     1.578100123566    82.68507747   140.00734918
 Q    270 269 171     0.857029754443    23.89048878   277.94527782
 Q    187 185 150     2.275302177734    94.40212784   226.73897407
 Q    272 187 185     1.655324741554   147.61856391    96.47498722
 Q    272 187 185     0.900943949422   159.44398224    48.99575844
 Q    142 140 127     2.110497571664   103.53319133   221.16957864
 Q    275 142 140     1.477057886476   153.06246350    14.88160745
 Q    276 275 142     0.809814793641    29.89353836   147.00696322
 Q    200  66  65     2.053825698544    59.30029805     1.42161060
 Q    278 200  66     1.654267209371   165.87134440   296.09532945
 Q    279 278 200     0.883176086633    21.74993006   213.51376674
 Q    158  44  23     2.729175699731   116.87797097    75.65556212
 Q    281 158  44     1.515816611599    58.61266047    98.23079531
 Q    281 158  44     0.841189633793    50.37955439   128.88257360
 Q    248 168 167     3.002548917170    72.22149906   341.37104043
 Q    284 248 168     1.582213639178    97.99919604   313.11871489
 Q    284 248 168     0.853053339481   109.16595457   335.70840099
 Q    271 270 269     2.223825532725    99.13254700   159.81597410
 Q    287 271 270     1.508940025316   150.65005774   326.17746813
 Q    287 271 270     0.823711114408   171.87445668    12.11273522
 Q    221  63  62     4.858415379524   169.58713311   327.89067013
 Q    290 221 223     1.417427246810    71.79893941   164.76176878
 Q    290 221 223     0.787464284904    82.47387976   190.50818820
 Q    222 221  63     2.966833328652    91.65996216   175.99728043
 Q    293 222 221     1.508741197157   138.29250328   234.62234318
 Q    294 293 222     0.830541991714    25.45803394   356.87817204
 Q    201 200  66     2.633267931677    99.56593979   253.22184884
 Q    296 201 200     1.588489848882    78.46421355   197.00649718
 Q    296 201 200     0.859127464350    55.07445631   201.36507222
 Q    157 155  39     2.142218476253    98.98780343   269.99534680
 Q    299 157 155     1.561633759881   151.40466103   141.60915700
 Q    299 157 155     0.836660026534   172.45723230   100.59807148
 Q    232 230  80     2.043575298344   101.37327110    43.40847522
 Q    302 232 230     1.579145338466   120.90723791   339.66518826
 Q    302 232 230     0.849058301885   142.98770484   338.12886676
 Q    163 161 104     2.126640543204   104.66272878   286.39950806
 Q    305 163 161     1.662197340871   126.90561047   172.92245065
 Q    306 305 163     0.900111104253    22.76606805   105.23304963
 Q    277 276 275     2.124758809842   103.71651408   241.01401139
 Q    308 277 276     1.503163331112   140.59992968   133.44429086
 Q    308 277 276     0.836779540859   166.94484132   127.47436786
 Q     79  77  76     4.357361587016   137.45627824   151.19473089
 Q    311  79  77     1.698087159129   126.98121605   255.66302518
 Q    312 311  79     0.887355622059    19.19920245    41.75445153
 Q     39  38  21     2.952710619075   152.22179145    89.44254578
 Q    314  39  38     1.609751533623   131.90817503    39.72843816
 Q    315 314  39     0.882099767600    25.15442896   207.60682710
 Q    279 278 280     2.068381009389   135.82112420   243.40588583
 Q    317 279 278     1.520559107697    76.39520963   256.95984339
 Q    318 317 279     0.842970936628    26.37101312   298.43735251
 Q    301 299 300     2.193763888845   110.00147533   125.53385748
 Q    320 301 299     1.470306090581   159.30106319    88.45663327
 Q    320 301 299     0.813449445264   171.17707474   312.15568222
 Q    272 187 185     2.156153983369    62.48937898   210.56674074
 Q    323 272 187     1.479493156456    96.25565596   113.13204573
 Q    324 323 272     0.804176597521    25.58625309   118.37973235
 Q     98  62   5     2.797588247044   112.74108839   110.25507178
 Q    326  98  62     1.505556375564   154.82668004   339.09304546
 Q    327 326  98     0.828552955459    26.15521647    39.01130653
 Q    202 201 200     2.363218144819   112.38887812   232.40787899
 Q    329 202 201     1.496395669601   109.18328681     3.92146837
 Q    329 202 201     0.833906469576   136.22626074     4.33134817
 Q    199 197 145     1.975601174326    95.63454972   195.75853619
 Q    332 199 197     1.586001261034   143.86030841   242.34422772
 Q    332 199 197     0.845281018360   165.70050568   281.19254699
 Q    330 329 202     2.458556487047   153.67366314   201.53901629
 Q    335 330 329     1.670568765421    56.29078041   202.26710173
 Q    335 330 329     0.885324799156    59.57996914   178.28898671
 Q    241 239  81     2.307856148030   107.00335068    48.84475966
 Q    338 241 239     1.462121745957   122.40249225    39.74130150
 Q    338 241 239     0.813080561814   148.06116755    27.64354207
 Q    157 155  39     1.902077811237   125.23812842    21.32366519
 Q    341 157 155     1.640731544159   150.28427690   125.67801704
 Q    342 341 157     0.877325481221    22.55024291   221.55412660
 Q    335 330 329     2.165594606569   143.81188741    51.60992752
 Q    344 335 330     1.583161394173    76.17261234   258.35096471
 Q    344 335 330     0.859883713068    66.71235536   280.82573400
 Q    133 132 131     2.277827912727   108.79671523   167.26015759
 Q    347 133 132     1.549645120665   128.99392659   105.40896828
 Q    347 133 132     0.831564790019   149.53787988   115.38540322
 Q    188 122  60     4.754713450882   165.50405360   304.91300786
 Q    350 188 190     1.591571550387    47.31082362   319.17664217
 Q    351 350 188     0.865390085453    24.68165491    38.66191200
 Q    100  99  98     4.205627182716   110.89080168   147.59999200
 Q    353 100  99     1.580696049214    55.89090420   147.50142173
 Q    353 100  99     0.831925477432    63.01484234   120.30462377
 Q    293 222 221     2.391338537305    96.73948587    41.64755885
 Q    356 293 222     1.420598465436    78.52889932   343.68315346
 Q    357 356 293     0.799124520960    27.65978861    31.58433694
 Q    281 158  44     2.905271071690   158.51032512   299.64565532
 Q    359 281 158     1.543599689039    66.07607415   317.19578322
 Q    359 281 158     0.825166649835    58.78835175   343.78794365
 Q    132 131 124     2.322089576222    76.78118336    17.83436427
 Q    362 132 131     1.539935063566   126.01897625   190.26515591
 Q    362 132 131     0.837317144217   131.64775458   157.99153062
 Q    233 212 165     2.417974358838   109.77953152    52.09510788
 Q    365 233 212     1.555570634848    69.29732127   353.66315556
 Q    366 365 233     0.840297566342    24.39926371    36.36469120
 Q    340 338 241     2.111042396543   112.78370027   256.34854951
 Q    368 340 338     1.637498091602   133.62756143   177.44788626
 Q    368 340 338     0.878692210049   155.13470823   170.88262874
 Q    178 176 123     2.132885369634   103.55495816   126.12009560
 Q    371 178 176     1.508011936292   160.24925380   158.69753483
 Q    372 371 178     0.843148859929    27.25651656   172.95393976
 Q    210 209 175     4.039467786726    81.38128068   122.48900719
 Q    374 210 209     1.440902494966    23.74392396   111.05178456
 Q    375 374 210     0.802683000941    26.92651450    78.83369281
 Q    251  99  98     2.714019159844   115.70649714   312.54884594
 Q    377 251  99     1.535610627731    79.87447008   149.38049092
 Q    377 251  99     0.837914076741    60.13830881   163.90874188
 Q    358 357 356     1.879388198324   116.39224436   121.63764524
 Q    380 358 357     1.557530096017   136.60193574    61.62870548
 Q    381 380 358     0.824863625092    23.81042595   160.73852719
 Q    248 168 167     2.316743404005    59.65373118   182.71008153
 Q    383 248 168     1.516212386178   111.68068689   156.93026770
 Q    383 248 168     0.817129120764   137.62900681   160.65903588
 Q    181 180 179     1.934760967148   115.27715597   153.63051651
 Q    386 181 180     1.577593103433   150.07744779   220.45935276
 Q    386 181 180     0.858719977641   170.66172039   177.02974856
 Q    375 374 210     2.292073297257   126.36428650   193.78378232
 Q    389 375 374     1.595775673458   111.79446765   239.67985155
 Q    389 375 374     0.856562899033   104.61541028   261.42188458
 Q    340 338 241     3.155217900558   104.36309720   174.63240267
 Q    392 340 338     1.534763825479    26.00062125   287.83054319
 Q    393 392 340     0.853111950450    25.96142539   143.66219187
 Q    288 287 271     2.516763795035   137.30121924    12.34398547
 Q    395 288 287     1.575246012533    60.58173104    76.91989940
 Q    395 288 287     0.866025403784    54.84441921    47.01353749
 Q     93  92  70     2.368754947224   160.82936106   115.14573650
 Q    398  93  92     1.572800050865    76.66472883   217.20556095
 Q    398  93  92     0.854517407664    56.43205015   204.05959997
 Q     66  65  16     2.704181946541   166.30254510    64.48021207
 Q    401  66  65     1.525844028726    54.08913259   222.13965789
 Q    402 401  66     0.846522297403    26.87058018   317.15202408
 Q    202 201 200     1.995870737297   141.92530490   150.46489209
 Q    404 202 201     1.592074118878   127.94944841   150.25872874
 Q    404 202 201     0.837973746605   145.43107562   131.56263008
 Q    406 404 202     2.157637597003   111.70960876   160.50051673
 Q    407 406 404     1.476854766048   165.41269689   216.89808568
 Q    408 407 406     0.819573059587    26.44902564   127.26631219
 Q    239  81  80     2.561601061836    58.80218817    87.88911148
 Q    410 239  81     1.519374871452    62.55708573   146.79217320
 Q    411 410 239     0.842674314311    25.87316224    28.93682016
 Q    360 359 281     2.119811312358   151.39695362   259.99833425
 Q    413 360 359     1.591383046284    69.92012000   192.30398584
 Q    413 360 359     0.855102333057    62.07838079   168.05110455
 Q     79  77  76     3.238919572944   147.37766133   236.11222178
 Q    416  79  77     1.572418519352   125.35525963   275.98923213
 Q    416  79  77     0.847407812095   148.92085731   285.52694774
 Q    245 111 110     2.277432765199   168.41990164   161.74465193
 Q    419 245 247     1.476854766048   105.73454953   339.23911092
 Q    420 419 245     0.815230028888    26.16525595   187.71664463
 Q    188 122  60     2.910412341920   115.89119930   296.01132955
 Q    422 188 122     1.527907065237    56.39757818   342.55204392
 Q    422 188 122     0.820914124620    40.41355008     7.47850032
 Q    408 407 409     2.545662978479   122.13540184   136.11904973
 Q    425 408 407     1.485833099645   114.01570341    84.58592251
 Q    426 425 408     0.829095893127    27.25797750    14.76823916
 Q    263 129 128     2.038308121948    68.35279550   159.61848256
 Q    428 263 129     1.567832899259    75.54899558    63.48747588
 Q    428 263 129     0.843682404700    60.72992993    83.28723277
 Q     74  19  17     1.994843352246    85.71439645   120.21744441
 Q    431  74  19     1.481148203253   144.16962118    95.40912333
 Q    431  74  19     0.816884324736   160.67058035    48.02800971
 Q    192 191 193     2.853086048475   111.01081669   331.95326924
 Q    434 192 191     1.556598856482    53.89977834    49.85485335
 Q    434 192 191     0.829095893127    78.90264684    52.65993698
 Q    334 332 333     2.027239502378   134.82111098   230.37147210
 Q    437 334 332     1.555924162676   148.57224768   302.66975060
 Q    437 334 332     0.840059521701   169.89794097   275.31067259
 Q    219 218  62     2.186961362256    86.15379600   271.37117527
 Q    440 219 218     1.471223980229   148.53483980   146.87150073
 Q    440 219 218     0.810308583195   124.41623624   130.43720381
 Q    390 389 375     2.388095475478   122.87020250   259.50414148
 Q    443 390 389     1.541363033163    66.96703596   339.09024533
 Q    444 443 390     0.841961994392    25.00817171   305.51731316
 Q    355 353 100     2.104352632046   114.52558310   233.31486293
 Q    446 355 353     1.490301982821   128.78815528   305.43117121
 Q    447 446 355     0.819023809178    24.66836402   187.30300804
 Q    351 350 188     2.283615554335   103.44867865   242.57980009
 Q    449 351 350     1.536033853794    88.51341765   176.31290713
 Q    450 449 351     0.832406150866    24.77733540     1.83622789
 Q    208 207 206     2.070772802603   111.86187825   126.07439555
 Q    452 208 207     1.510695204202   158.29447747   204.32848333
 Q    452 208 207     0.814923309275   177.12702774    52.19588138
 Q    328 327 326     2.476247160523   104.70185763   121.19304641
 Q    455 328 327     1.484621163799    97.09222982   179.45077136
 Q    456 455 328     0.816945530620    27.06873998   134.65962469
 Q    399 398  93     1.851350858157   129.81090002   219.50742834
 Q    458 399 398     1.511125408429   118.77043254   272.76841166
 Q    458 399 398     0.831083629968    93.86453524   265.35687654
 Q    280 279 278     1.892141643747    93.73987097   126.19745021
 Q    461 280 279     1.490234880816   169.00756408   347.27178510
 Q    462 461 280     0.811048703840    26.50692209   221.96693840
 Q    453 452 208     2.527132762638   138.45678706    40.55177075
 Q    464 453 452     1.545509624687    75.71371568   332.73277138
 Q    465 464 453     0.830903123114    23.99413616   154.39674830
 Q     85  83  12     1.835456346525    74.64242496   233.67434240
 Q    467  85  83     1.514628667364   130.58710858   110.23495924
 Q    468 467  85     0.825893455598    25.80299615   168.54662974
 Q    304 302 232     2.105943968865   108.75825661   128.18123710
 Q    470 304 302     1.560640893992   141.07803859   232.18669458
 Q    470 304 302     0.837794724261   162.42571228   209.02735138
 Q    417 416  79     2.230291460774   158.15364021   310.75727853
 Q    473 417 416     1.612482558045    59.44568417    98.79052724
 Q    474 473 417     0.866140866141    22.90649949   308.04927501
 Q    226 224  75     1.949512759640   114.44366033   284.83670136
 Q    476 226 224     1.475533801714   144.65595488   246.08325206
 Q    477 476 226     0.810246875958    26.89846953   151.86753768
 Q    449 351 350     3.031715685878   126.39073645     9.22140647
 Q    479 449 351     1.458800877433    47.14248997   133.75610940
 Q    479 449 351     0.808640834982    29.02364388    95.46591381
 Q     41  20   8     1.634686514290   102.07261680   222.59388236
 Q    482  41  20     1.596182946908   148.87780026   351.88825704
 Q    482  41  20     0.867640478539   155.34300766    41.14087213
 Q    402 401  66     2.328561787885   125.39804529   215.17007024
 Q    485 402 401     1.464172121029    85.02614898   158.14767575
 Q    485 402 401     0.809011742807    63.18903989   172.18170137
 Q    439 437 438     1.889920633254    95.88192737   248.85928867
 Q    488 439 437     1.652301425285   146.46375817   217.77501216
 Q    488 439 437     0.865852181380   161.14692339   258.93831770
 Q    462 461 463     2.501059775375   156.88715622   154.34907022
 Q    491 462 461     1.563425725770    73.93448915   317.02265410
 Q    491 462 461     0.846758525201    56.20714086   334.67550039
 Q    434 192 191     2.105160326436    66.10169908   282.12031571
 Q    494 434 192     1.460890139607    93.32364656   221.84322915
 Q    495 494 434     0.812465383878    26.59913023    65.58296468
 Q    416  79  77     2.309328906847    45.55058886   169.63549465
 Q    497 416  79     1.551966494484    90.55154417   300.20113141
 Q    498 497 416     0.837018518314    25.19924238    22.25164243
 Q    326  98  62     1.995144105071    68.01661763   312.67238406
 Q    500 326  98     1.556309737809   123.24813377   260.05569339
 Q    500 326  98     0.839047078536   141.56043252   280.72214197
 Q    424 422 188     2.028620220741   106.77012628   116.69397308
 Q    503 424 422     1.657618774025   160.62284044   132.36928231
 Q    503 424 422     0.884307638777   167.26587865    47.39977794
 Q     73  71  31     2.211809214195   138.53050573   212.26169679
 Q    506  73  71     1.579271984175   100.30225435   179.28304172
 Q    507 506  73     0.847289796941    22.82717107    35.21739203
 Q    106 105 104     2.064218980632   112.41898924   259.35068558
 Q    509 106 105     1.517300233968   131.87596171    11.48683461
 Q    510 509 106     0.820060973343    25.99477825   182.38990492
 Q     72  71  31     2.594706149066   123.73327897   210.74675660
 Q    512  72  71     1.516212386178    83.21490262   124.73463849
 Q    512  72  71     0.827103379270    67.09695991   143.82247597
 Q    492 491 462     2.124005649710   129.96575186   195.96890375
 Q    515 492 491     1.537563006839    88.49628780   228.23218610
 Q    515 492 491     0.854166260163    73.79213070   205.45394180
 Q    189 188 122     2.078677464158   123.37462860   201.44294095
 Q    518 189 188     1.602529250903    66.79955499   156.20166667
 Q    518 189 188     0.865621164251    67.56823867   181.25214296
 Q     32  15   1     2.026104636982   127.78689286     9.26417856
 Q    521  32  15     1.431258187750   166.14446696   124.69467114
 Q    521  32  15     0.792148975888   164.72813873   321.08784371
 Q    495 494 434     3.675010204067   140.18249816    74.66181538
 Q    524 495 494     1.617312585742    58.77707640    45.62820108
 Q    525 524 495     0.854809920392    22.27789070   203.82564582
 Q    147 146  45     2.204177851263   123.75025721   153.60377263
 Q    527 147 146     1.657136083730    61.33352970   243.47286559
 Q    527 147 146     0.871665073294    69.49538794   222.03430205
 Q    397 395 288     2.325618197383    99.74776509   284.51161855
 Q    530 397 395     1.489496559244   154.44029486   273.87074883
 Q    531 530 397     0.815659242576    26.53961995   157.37698887
 Q    204 203 200     2.198226557933    75.22782264   324.36226333
 Q    533 204 203     1.392587519691   142.95022813   348.00642141
 Q    534 533 204     0.794669742723    30.46115947    93.36918215
 Q    316 315 314     1.971344718714    93.59709935   247.09670182
 Q    536 316 315     1.560416611037   134.81998699    90.86602439
 Q    537 536 316     0.843860177992    24.73116182   143.52246399
 Q    127 126 125     2.074343269568    83.22751112   241.44956807
 Q    539 127 126     1.529869275461   159.90046099   100.14349301
 Q    539 127 126     0.835284382710   170.66081919   209.60462459
 Q    275 142 140     2.245373020235    99.49097083   175.36363948
 Q    542 275 142     1.634288836161   125.62974080   100.18792739
 Q    542 275 142     0.876698351772   145.12131450    85.22947969
 Q    447 446 355     3.128418130621   119.26418715   238.38869422
 Q    545 447 446     1.571591549990    82.16304772   322.71538718
 Q    546 545 447     0.853756405540    23.43256840   236.59874431
 Q    544 542 275     2.049024157984   111.94722866   167.64183184
 Q    548 544 542     1.607295865732   145.87753949   311.62255725
 Q    548 544 542     0.847938677028   169.97134337   305.95322529
 Q    112 111 110     1.979545402359   112.80404312   118.85390558
 Q    551 112 111     1.625822868581   140.28250137   167.63330874
 Q    552 551 112     0.878464569576    22.94764406   170.30575210
 Q     98  62   5     2.102117979563   170.29648143   103.26875781
 Q    554  98 100     1.613040607052    71.55375184   124.72476735
 Q    554  98 100     0.861684396981    67.25938558   147.82846882
 Q    313 312 311     2.299956521328    79.42349126   257.61352783
 Q    557 313 312     1.502298239365   136.73590687   118.46626930
 Q    558 557 313     0.838152730712    26.99154451   100.45969459
 Q    471 470 304     2.072052122897   148.18242308    11.21520385
 Q    560 471 470     1.541492782987    92.26978429   176.86295125
 Q    560 471 470     0.843682404700    68.97480295   166.18283983
 Q    194 156 155     2.673611789322    94.63061482   205.78434209
 Q    563 194 156     1.566556733732    65.67256187   241.71815514
 Q    564 563 194     0.858719977641    24.33622832    81.41774624
 Q    274 272 187     1.994868416713   103.52416086   188.98168449
 Q    566 274 272     1.641889155820   161.92961894    47.03228491
 Q    567 566 274     0.878919791562    21.34512236   154.19182748
 Q    205 203 200     2.222071105973    81.49083466   264.15690819
 Q    569 205 203     1.472243186434   126.00654359   165.81200345
 Q    570 569 205     0.796555082841    26.47917982   204.57546722
 Q    409 408 407     2.098999761791   103.77787298   246.55203883
 Q    572 409 408     1.612761606686   144.32454613    48.62944301
 Q    573 572 409     0.864927742647    23.65685266   132.39489969
 Q     56  27  26     1.886716724895   105.14720700   127.38045176
 Q    575  56  27     1.569745202254   142.09992622   223.82073939
 Q    575  56  27     0.850529246999   166.30717670   224.53904881
 Q    451 450 449     2.095017899685    91.12042211   116.20044394
 Q    578 451 450     1.577688182120   115.94135341     6.05868001
 Q    579 578 451     0.860813568666    24.02922082   158.67209378
 Q     52  50  26     2.200295434709   133.43543460   290.21520782
 Q    581  52  50     1.532220610748    69.32512723   127.71387238
 Q    581  52  50     0.840832920383    63.60729595   154.83607217
 Q     44  23  15     2.035804509279    92.38219155   125.93489287
 Q    584  44  23     1.492749141685   152.96595730   305.05935683
 Q    584  44  23     0.829035584279   165.58220022    19.78645432
 Q    211 210 209     1.933028711634   110.71706522   173.40054689
 Q    587 211 210     1.607420293514   152.96646201   199.38961866
 Q    587 211 210     0.851469318296   164.74238141   147.81512557
 Q    248 168 167     2.072703548509   109.15236281   258.75672592
 Q    590 248 168     1.551579840034    60.59037408   198.22991108
 Q    590 248 168     0.816394512475    59.15860681   171.62651183
 Q    339 338 241     1.962269094696   109.69889654   352.41631542
 Q    593 339 338     1.474381226142    87.49596953    80.12452664
 Q    593 339 338     0.823225364041    71.16195412   102.11024033
 Q    506  73  71     2.099333227480   139.86977343    36.49656522
 Q    596 506  73     1.572704676664    85.48682240   330.35614717
 Q    597 596 506     0.853814968245    23.40642443    28.49708082
 Q    361 359 281     1.939561806182    94.19587446    60.62382551
 Q    599 361 359     1.473567100610   154.03567826    32.99699226
 Q    599 361 359     0.829276793357   168.00249109   307.55779012
 Q    517 515 492     2.049658508142   118.31451453   265.34678074
 Q    602 517 515     1.492950099635   150.68986255   175.35613452
 Q    603 602 517     0.813265024454    25.50949616   160.67387856
 Q     47  22  20     2.122851855406    86.66272801    95.70276389
 Q    605  47  22     1.436871601779   158.73075520     2.70106715
 Q    606 605  47     0.778203058334    28.22753206   118.16894869
 Q    445 444 443     2.185177338341    81.02250547   232.69468448
 Q    608 445 444     1.459075049475   155.67549334   316.12834961
 Q    609 608 445     0.808764489824    27.49110679   137.10126719
 Q    219 218  62     2.248777445636   141.19813073   347.03629112
 Q    611 219 218     1.531469882172    73.78314616    98.13370859
 Q    611 219 218     0.850588031893    56.76311086    74.27570499
 Q    465 464 453     2.372382768442   147.92039195   312.24424716
 Q    614 465 464     1.474618594756   104.67737006   335.41936797
 Q    614 465 464     0.822192191644    83.45296267   351.46264153
 Q    427 426 425     2.074029893709   103.71853091   148.06972042
 Q    617 427 426     1.556470365924   141.35797547   230.38457275
 Q    618 617 427     0.854283325367    24.50469439   213.32548829
 Q    515 492 491     2.978607056998   142.28611733    93.95054194
 Q    620 515 492     1.514265498517    54.76021542   115.18380392
 Q    621 620 515     0.836361166004    25.59438917    81.93808511
 Q    392 340 338     2.199409011530   128.91356317   146.06279626
 Q    623 392 340     1.580822570689    80.27185522   290.16893383
 Q    623 392 340     0.838152730712    57.19655914   289.56685051
 Q    274 272 187     2.338247206777   100.53035213   357.93454738
 Q    626 274 272     1.586095835692   107.58712463    57.96387993
 Q    626 274 272     0.858952850860   122.18812666    78.47574866
 Q    538 537 536     2.072607053930   125.83694780   211.91753235
 Q    629 538 537     1.513803157613   123.25260989   283.01970440
 Q    629 538 537     0.818901703503   150.61529636   288.98774246
 Q    273 272 187     1.963313525650   117.47919766   353.50025090
 Q    632 273 272     1.522465106332    80.81353566   164.23576062
 Q    632 273 272     0.824621125124    71.26521838   139.45631889
 Q    162 161 104     2.338503795165    70.19331199   171.31784000
 Q    635 162 161     1.557241150240   148.59991475   331.86277209
 Q    635 162 161     0.842258867570   138.63793465    10.98156023
 Q    553 552 551     1.967282389491   123.66512153   219.40126940
 Q    638 553 552     1.542400726141   146.53795042    73.19198785
 Q    638 553 552     0.842258867570   160.62258271    21.86707934
 Q    394 393 392     2.023289400951   115.99375538   244.89972537
 Q    641 394 393     1.532187978024   123.71664431   127.89090157
 Q    641 394 393     0.835763124336   145.26205073   107.76241079
 Q    100  99  98     2.280131575151    96.51182566   110.24628469
 Q    644 100  99     1.552353052627   154.61065217   233.77713742
 Q    645 644 100     0.850764362206    24.51816610   343.31590020

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.158758820225     0.00000000     0.00000000
 H      1   2   0     2.070522486210   102.59806998     0.00000000
 C      1   2   3     2.834841153169   115.44195344   233.80466220
 H      4   1   2     2.141402434924   115.57337197   198.41666365
 H      4   1   2     2.152878325262   106.31157248   317.53254412
 C      4   1   2     2.916123583464   111.35581524    74.55295682
 H      7   4   1     2.035648217391   111.86955089   276.67717519
 H      7   4   1     2.176551089430   110.97060840   164.22592136
 C      7   4   1     2.932060972578   118.83086839    40.42175197
 H     10   7   4     2.182122335241   108.35504258   289.97730078
 H     10   7   4     2.013157100428   109.54202096   167.69427490
 O     10   7   4     2.740949881892   108.77433156    52.09746082
 H     13  10   7     1.849712746223   106.31796834   187.50790905
 O      1   2   3     2.787265973242   104.64490924   113.01597018
 H     15   1   2     1.884237958706   108.24335955   187.80758410
 O     14  13  10     4.528842129115   177.04703712   166.38143865
 H     17  14  13     1.865572248333    67.69387333    38.55233928
 H     17  14  13     1.802089449722   125.86576572   144.53463387
 O      8   7   4     4.783098058104   131.88638630   237.68877436
 H     20   8   7     1.890954056963    77.36064969    65.80465396
 H     20   8   7     1.825714090833   172.03875713   181.96342964
 O     15   1   2     5.830777470013    97.10620757   299.05059113
 H     23  15   1     1.797625264877    22.80965083   215.48564652
 H     23  15   1     1.848554020229    95.01407726   345.03705198
 O     25  23  15     3.637366932872   166.59796198    79.76165142
 H     26  25  23     1.836634930495    94.20278720   188.01813184
 H     26  25  23     1.823757059409   138.52917206   298.21784901
 O     18  17  14     4.102838717625   141.06301052   265.60262384
 H     29  18  17     1.814924303654   101.76034681    58.44141162
 H     29  18  17     1.795339283740   100.57925879   166.64690220
 O     15   1   2     5.307439753010   102.71106366    23.80509799
 H     32  15   1     1.817676871615     6.74431922   313.45824678
 H     32  15   1     1.886984041567    94.65292368   171.59632989
 O     30  29  18     3.623842424923   136.89205428   289.13849573
 H     35  30  29     1.760592030978   116.69429929   353.02779706
 H     35  30  29     1.813054109716   125.58013495   237.97433098
 O     21  20   8     3.306426767094   156.54028633    38.76638569
 H     38  21  20     1.751032920835    94.96796558    91.28426521
 H     38  21  20     1.805553962587   134.37299814   215.03984161
 O     20   8   7     5.127569116138    83.63572656   180.94134234
 H     41  20   8     1.826398556414    22.51368241   286.95675246
 H     41  20   8     1.817775100526   127.16549055   339.87661616
 O     23  15   1     5.574147571113   136.97483316   205.11196469
 H     44  23  15     1.884237958706   101.89051451   221.21644690
 H     44  23  15     1.846717883833     7.90320615    33.90253897
 O     22  20  21     5.674750355660   102.42434576   224.19199380
 H     47  22  20     1.768282893795   126.04902523   196.12160895
 H     47  22  20     1.850870746804    29.14971636   225.97841791
 O     26  25  23     5.239791787138    70.07638304    65.70436538
 H     50  26  25     1.834202880207    15.76293814   209.86119468
 H     50  26  25     1.875880410434   107.46330283   126.80144707
 O     28  26  25     4.173557603963   132.53324427   127.35144326
 H     53  28  26     1.823854960854   104.73885169    64.26731015
 H     53  28  26     1.833423942756   119.24407518   171.72761509
 O     27  26  25     4.158556937623   163.30192726   208.41367474
 H     56  27  26     1.826496316272    87.15421941     9.56916233
 H     56  27  26     1.787265374354   120.19892794   248.15693061
 O     22  20  21     2.996631392086   170.11724078   169.31191427
 H     59  22  20     1.824148633662   128.91271170   309.90956452
 H     59  22  20     1.843330739573   111.47968901   171.97053761
 O      5   4   1     5.571520296354   154.98138306   143.05868559
 H     62   5   4     1.830695051684   106.32620045   234.63692429
 H     62   5   4     1.873213370826    51.14932770   142.34789528
 O     16  15   1     3.630733924254   141.64631429   174.20200210
 H     65  16  15     1.805158354790    83.67165863    62.22167566
 H     65  16  15     1.827962086764    97.67778616   319.86368496
 O     64  62   5     5.193619289357   118.76027088   104.30575458
 H     68  64  62     1.897458192711    77.07185736   289.97115260
 H     68  64  62     1.831085142260    55.93935796   164.66642698
 O     31  29  18     3.923582993930   152.65845130   164.76802564
 H     71  31  29     1.839743263466   162.85226956   221.76196561
 H     71  31  29     1.774532331243    81.08333332   341.00887873
 O     19  17  14     5.899729832448   100.17614548   191.81342050
 H     74  19  17     1.809998592178   135.91645353   257.00147764
 H     74  19  17     1.813546453000    34.18144386   218.00602170
 O     76  74  19     3.826123794666   171.71541779   195.43548765
 H     77  76  74     1.800106734356   109.13465818   295.98788449
 H     77  76  74     1.807530702792   111.44666021    48.96055205
 O     23  15   1     5.607680710862    95.63972778    97.37734602
 H     80  23  15     1.787664941847    81.71103804     3.29471777
 H     80  23  15     1.811181984650    13.81018180   175.58703408
 O     12  10   7     5.730171906628   148.72430398   268.21883585
 H     83  12  10     1.848650608469   144.54110935   335.67873588
 H     83  12  10     1.899809268121    77.42118477   243.13238774
 O     49  47  22     5.478967552051    89.48145721    74.87224625
 H     86  49  47     1.777347455125    67.58524228   244.35716352
 H     86  49  47     1.805751733984    35.01677377    43.01806631
 O      9   7   4     4.940143152592   143.38778154   176.81803547
 H     89   9   7     1.765149877891    66.87546039   304.39652356
 H     89   9   7     1.841586353855   102.21209578    46.55872967
 O     70  68  64     3.383507016708   156.07134474    27.08421211
 H     92  70  68     1.813546453000   129.37605409   213.44861703
 H     92  70  68     1.809209233836   114.59694790    88.65271843
 O     29  18  17     5.062279689737    81.74869916   299.83366476
 H     95  29  18     1.804861592037   117.80837679   342.89427422
 H     95  29  18     1.909371654976    16.97990489    34.48371066
 Q     62   5   4     9.967458973964   134.59309105    31.22185607
 Q     98  62   5     2.845465754469    13.43939798   220.71209556
 Q     99  98  62     1.556588419699    25.45526415   123.41291244
 Q     24  23  15     4.971308829533   101.27074487   221.06511387
 Q    101  24  23     2.971921048963   128.48071719   234.13733094
 Q    102 101  24     1.608488884624    23.73459110     8.37531052
 Q     95  29  18     6.331400436965    80.84189668   171.04602954
 Q    104  95  29     2.959458342103   102.35612498   344.46308450
 Q    105 104  95     1.609487635968    25.07765595   232.00078669
 Q     41  20   8     8.179742383039   115.14134319   217.63678748
 Q    107  41  20     2.809343419697   165.79439294    76.02710294
 Q    107  41  20     1.527525377964   160.60332431   190.21729016
 Q     98  62   5     5.865035326597   102.27715708   318.55755991
 Q    110  98  62     3.003891924045    72.64776001    40.15057265
 Q    111 110  98     1.603931147533    24.71501759   145.43563844
 Q     72  71  31     7.459249593375   152.17375533    51.48255709
 Q    113  72  71     2.887635096573    90.22512949   325.57005590
 Q    114 113  72     1.583991847042    24.83461111    93.08964121
 Q    103 102 101     3.899892978526   104.06185715   148.42319188
 Q    116 103 102     2.950031367088   145.08564408   338.10977171
 Q    117 116 103     1.606711793751    23.87687677   145.29760058
 Q     50  26  25     6.418201032508   144.44004614   257.79457844
 Q    119  50  26     2.898497402538    12.48605066   314.98722273
 Q    120 119  50     1.560483620186    24.66782473   169.83359650
 Q     60  59  22     4.878971331996    88.96541067   156.63823366
 Q    122  60  59     2.873937354489    84.22199407   108.96631107
 Q    122  60  59     1.546114749333    76.27466013   133.84910540
 Q     53  28  26     5.865887687626   117.76091308   307.91597789
 Q    125  53  28     2.984929953744    18.53382496   275.02653068
 Q    126 125  53     1.629224512260    23.98734559   224.33697162
 Q     84  83  12     4.547844925153   160.00546910   189.98567043
 Q    128  84  83     2.944397079810    80.57575007   267.77727751
 Q    129 128  84     1.608377873968    24.80336742     4.67638738
 Q    124 122  60     4.315904473298   123.83717623    45.92525516
 Q    131 124 122     2.923950475685   154.99515977   217.55794818
 Q    132 131 124     1.591975104080    24.57702112   125.20728904
 Q     57  56  27     7.318902241789    97.49208636   115.29297989
 Q    134  57  56     2.755762423338   113.61055241   213.68437616
 Q    135 134  57     1.552913423467    27.69280108   297.07620033
 Q    121 120 119     3.863600422715   122.24960634   164.32982477
 Q    137 121 120     3.125197977001   166.27780096   124.37215882
 Q    137 121 120     1.658658605346   168.04334495    12.52966244
 Q    127 126 125     6.468524551433   123.32002480   130.51950932
 Q    140 127 126     2.983314424199    14.67109123   339.50383356
 Q    140 127 126     1.622745583469    38.25178011   322.71399006
 Q     31  29  18     5.421637122283   124.83589171    48.90554262
 Q    143  31  29     3.109791110458    64.17125367   233.17573194
 Q    143  31  29     1.637423432655    84.92284854   241.35731104
 Q     45  44  23     6.486717209292   123.17960925   108.93043351
 Q    146  45  44     2.881692944832   123.23509208   326.21294697
 Q    147 146  45     1.574721384764    25.43113210   346.20376440
 Q     75  74  19     6.983528886119    85.86385947   257.37098793
 Q    149  75  74     2.878221024360   154.16154507    18.89010023
 Q    150 149  75     1.566194257803    25.60083655   320.42583517
 Q     96  95  29     5.231060954731    84.74817350   186.64533824
 Q    152  96  95     2.826641208308    53.81815282   310.90534827
 Q    153 152  96     1.558651797257    27.25121553   207.62693722
 Q     39  38  21     7.307402607623   121.53624871   176.01134864
 Q    155  39  38     2.805145525941    85.21723419   131.45292355
 Q    155  39  38     1.496348110564    61.48585522   120.53716792
 Q     44  23  15     6.368937796224   136.83561023   354.88631707
 Q    158  44  23     2.951483630731    10.98923254   220.92620932
 Q    158  44  23     1.592423674138    34.24163031   232.62760841
 Q    104  95  29     4.384816211979    45.19520775   120.26541090
 Q    161 104  95     3.102893483887    81.24975899   168.62327593
 Q    161 104  95     1.669923516252    59.39241950   170.23401243
 Q     86  49  47     3.193804889094   143.20578209   117.14960340
 Q    164  86  49     3.098862778233   142.87621416   320.08026360
 Q    164  86  49     1.647966876779   161.29216559   292.65147556
 Q    129 128  84     7.371506525862   108.80991133   146.64449208
 Q    167 129 128     2.971981128432    52.84255161   306.35581876
 Q    168 167 129     1.617013819171    26.15936512   115.78652047
 Q     61  59  22     4.720307415320   117.65719155   271.13293097
 Q    170  61  59     2.704619984717    96.32091901   149.12242755
 Q    170  61  59     1.517086452072    75.70622538   169.76146473
 Q     43  41  20     5.505495829542   135.97003628   211.26370144
 Q    173  43  41     2.820507257809   111.89592776    50.88315993
 Q    174 173  43     1.550381810423    27.62823132   234.27421065
 Q    123 122  60     5.011659165879   128.15789720   236.48008681
 Q    176 123 122     2.710225694117    55.26671444    44.81754837
 Q    176 123 122     1.516615599654    35.04256994    77.08077061
 Q    174 173  43     4.174798098315   162.17709459     0.72425082
 Q    179 174 173     2.909135028598    57.76199143     5.15891932
 Q    180 179 174     1.564825605408    23.98463707    55.00836211
 Q     57  56  27     5.201554856105   152.52597514    77.91202725
 Q    182  57  56     2.774874781638    71.09283061    60.17605263
 Q    182  57  56     1.532193864943    44.47471959    66.75447603
 Q    150 149  75     6.880368029862   120.68800206   320.02707109
 Q    185 150 149     3.058497082552    76.75032960    68.23736681
 Q    185 150 149     1.630648611954    98.56301060    68.38629630
 Q    122  60  59     4.353799420032   128.12367752   274.61377235
 Q    188 122  60     2.691715716219    83.38576545   111.10962292
 Q    188 122  60     1.515673456001    64.50472449    89.32124592
 Q    106 105 104     3.639133693319   114.29034022   100.96747336
 Q    191 106 105     3.051951585057   169.87603119   219.69498213
 Q    191 106 105     1.628457173507   151.00503845   183.62943955
 Q    156 155  39     6.906839150810   102.28066411   209.71864950
 Q    194 156 155     2.851483400359    95.13588222   311.42043732
 Q    195 194 156     1.564140830113    25.49936489   143.91213064
 Q    145 143  31     3.723240078855    90.19465571   114.38805980
 Q    197 145 143     3.108068138909   127.49555121   349.11490065
 Q    197 145 143     1.630867593841   147.32027776   359.36214774
 Q     66  65  16     8.015535755689   102.63510944   176.56931316
 Q    200  66  65     2.736973284377   132.58749443    67.67894397
 Q    201 200  66     1.535918437719    27.52811416    55.86064566
 Q    200  66  65     7.475341942776   114.54903814   297.65494628
 Q    203 200  66     2.735994547162    90.01400561    66.11020698
 Q    203 200  66     1.512725475119   110.81002008    47.00438920
 Q    175 174 173     3.793551671488   113.10494298   122.14640871
 Q    206 175 174     2.824555895440   131.13101670   250.80185090
 Q    207 206 175     1.527525377964    25.34630674   201.85048956
 Q    175 174 173     3.784645446851    87.57927649   256.90678579
 Q    209 175 174     3.110480031847   154.90328154   251.79848200
 Q    210 209 175     1.640691528713    21.78712227   220.71451168
 Q    165 164  86     8.630940112069   163.14694568   258.07847290
 Q    212 165 164     2.903052371641    69.77524571   240.38308733
 Q    213 212 165     1.565966232140    24.28316058   322.26530652
 Q    184 182  57     3.699908112240   105.63734443    84.57980138
 Q    215 184 182     2.648179973958   123.12358471    52.71923443
 Q    215 184 182     1.491447720189   152.71264426    44.21271755
 Q     62   5   4     3.227727470859    75.74872291   359.47376969
 Q    218  62   5     2.882931903118   141.09612669   265.04280510
 Q    219 218  62     1.582638585926    29.16372400   191.50690861
 Q     63  62   5     4.860712111240   139.72351257   123.49785935
 Q    221  63  62     2.924438960920    69.87792329   104.80150347
 Q    222 221  63     1.589618034561    25.37370273    49.81556894
 Q     75  74  19     4.966098170406   146.10402205   169.90277764
 Q    224  75  74     2.883984599175    86.41901383   167.85028131
 Q    224  75  74     1.573473631265    61.64276587   167.23374114
 Q    212 165 164     7.061155840611    68.93586613   108.45218987
 Q    227 212 165     2.796347747800    90.16475975     7.48668442
 Q    228 227 212     1.529277730700    25.29434878   251.89222072
 Q     80  23  15     3.136319205732   124.50779394   127.81750394
 Q    230  80  23     3.080485457803   134.12457992   346.52648858
 Q    230  80  23     1.621534784493   149.94931774     9.20075064
 Q    212 165 164     4.890558660781    55.82253959   352.31771732
 Q    233 212 165     2.964281059132    83.30047052   198.20860377
 Q    233 212 165     1.587032465522    81.56540666   222.78694394
 Q    154 153 152     3.918665080069    95.64703634   148.41669226
 Q    236 154 153     2.932974282909   164.68695884    73.77670641
 Q    236 154 153     1.611261665314   158.67129616   348.98851026
 Q     81  80  23     7.284495946796   102.33319086   164.03616723
 Q    239  81  80     3.033584372879   104.90512261   214.43179635
 Q    239  81  80     1.614250918921   117.30064257   234.81376893
 Q    156 155  39     5.526083970976   120.70319206   135.60677027
 Q    242 156 155     2.733317543969    53.91718832     7.88910389
 Q    243 242 156     1.542183256807    28.31160767     5.16035092
 Q    111 110  98     4.742873788520   135.20620760    21.01101818
 Q    245 111 110     3.143541105820    64.37542135   217.94288405
 Q    246 245 111     1.650132405804    21.25178711   306.87013126
 Q    168 167 129     4.538019043780   147.20606377   272.11039082
 Q    248 168 167     2.927368160564    84.57966084   100.48519318
 Q    248 168 167     1.598355342757    63.71711211    84.42535352
 Q     99  98 100     6.123441691512   108.82222848   187.13932732
 Q    251  99  98     3.069336444640    56.78028501   156.53853889
 Q    251  99  98     1.638840407766    35.43018026   162.90998858
 Q    165 164  86     3.955671232854   124.44830425    64.12480773
 Q    254 165 164     2.922728905413    78.75914240   180.10599788
 Q    254 165 164     1.614693300655    69.71120460   204.60956983
 Q    201 200  66     6.659481767005   159.15015174     1.78514729
 Q    257 201 200     2.889860253448    77.22895651    13.31502221
 Q    257 201 200     1.559338983034    63.97041277    34.90000763
 Q    112 111 110     3.508636757503   113.31833324   250.33962160
 Q    260 112 111     3.037290215966   140.79440447   135.24843094
 Q    260 112 111     1.644061736511   153.43599033    97.76247172
 Q    129 128  84     5.171466122117   156.31867785   236.24967667
 Q    263 129 128     3.225292535685    69.72672998    34.64868110
 Q    264 263 129     1.724731002041    21.05823157   247.78045826
 Q    222 221  63     3.972966623708   149.41447207   273.64047585
 Q    266 222 221     2.842075229406   122.13108522    55.21423863
 Q    267 266 222     1.583202585298    27.25708394   248.48954031
 Q    171 170  61     6.293809416652   149.98259980   110.27061523
 Q    269 171 170     2.982177045448    82.68507747   140.00734918
 Q    270 269 171     1.619551524518    23.89048878   277.94527782
 Q    187 185 150     4.299697987831    94.40212784   226.73897407
 Q    272 187 185     3.128110424241   147.61856391    96.47498722
 Q    272 187 185     1.702537326421   159.44398224    48.99575844
 Q    142 140 127     3.988262416751   103.53319133   221.16957864
 Q    275 142 140     2.791234889388   153.06246350    14.88160745
 Q    276 275 142     1.530328179180    29.89353836   147.00696322
 Q    200  66  65     3.881168097058    59.30029805     1.42161060
 Q    278 200  66     3.126111978037   165.87134440   296.09532945
 Q    279 278 200     1.668960931764    21.74993006   213.51376674
 Q    158  44  23     5.157394643844   116.87797097    75.65556212
 Q    281 158  44     2.864478265171    58.61266047    98.23079531
 Q    281 158  44     1.589618034561    50.37955439   128.88257360
 Q    248 168 167     5.673995157154    72.22149906   341.37104043
 Q    284 248 168     2.989950463401    97.99919604   313.11871489
 Q    284 248 168     1.612037189246   109.16595457   335.70840099
 Q    271 270 269     4.202421226472    99.13254700   159.81597410
 Q    287 271 270     2.851483400359   150.65005774   326.17746813
 Q    287 271 270     1.556588419699   171.87445668    12.11273522
 Q    221  63  62     9.181074512132   169.58713311   327.89067013
 Q    290 221 223     2.678549311229    71.79893941   164.76176878
 Q    290 221 223     1.488091838713    82.47387976   190.50818820
 Q    222 221  63     5.606502476142    91.65996216   175.99728043
 Q    293 222 221     2.851107669592   138.29250328   234.62234318
 Q    294 293 222     1.569496907061    25.45803394   356.87817204
 Q    201 200  66     4.976155228107    99.56593979   253.22184884
 Q    296 201 200     3.001810780900    78.46421355   197.00649718
 Q    296 201 200     1.623515621751    55.07445631   201.36507222
 Q    157 155  39     4.048206239144    98.98780343   269.99534680
 Q    299 157 155     2.951060127661   151.40466103   141.60915700
 Q    299 157 155     1.581058317349   172.45723230   100.59807148
 Q    232 230  80     3.861797647916   101.37327110    43.40847522
 Q    302 232 230     2.984152215360   120.90723791   339.66518826
 Q    302 232 230     1.604487662295   142.98770484   338.12886676
 Q    163 161 104     4.018768211950   104.66272878   286.39950806
 Q    305 163 161     3.141097754779   126.90561047   172.92245065
 Q    306 305 163     1.700963477140    22.76606805   105.23304963
 Q    277 276 275     4.015212251237   103.71651408   241.01401139
 Q    308 277 276     2.840567030355   140.59992968   133.44429086
 Q    308 277 276     1.581284166692   166.94484132   127.47436786
 Q     79  77  76     8.234220065928   137.45627824   151.19473089
 Q    311  79  77     3.208919682283   126.98121605   255.66302518
 Q    312 311  79     1.676859109087    19.19920245    41.75445153
 Q     39  38  21     5.579814422773   152.22179145    89.44254578
 Q    314  39  38     3.041989542206   131.90817503    39.72843816
 Q    315 314  39     1.666926983560    25.15442896   207.60682710
 Q    279 278 280     3.908673648348   135.82112420   243.40588583
 Q    317 279 278     2.873440283987    76.39520963   256.95984339
 Q    318 317 279     1.592984209083    26.37101312   298.43735251
 Q    301 299 300     4.145612952403   110.00147533   125.53385748
 Q    320 301 299     2.778475844235   159.30106319    88.45663327
 Q    320 301 299     1.537196675339   171.17707474   312.15568222
 Q    272 187 185     4.074540531132    62.48937898   210.56674074
 Q    323 272 187     2.795836882712    96.25565596   113.13204573
 Q    324 323 272     1.519673532623    25.58625309   118.37973235
 Q     98  62   5     5.286675622390   112.74108839   110.25507178
 Q    326  98  62     2.845089228994   154.82668004   339.09304546
 Q    327 326  98     1.565738173269    26.15521647    39.01130653
 Q    202 201 200     4.465835088421   112.38887812   232.40787899
 Q    329 202 201     2.827778003531   109.18328681     3.92146837
 Q    329 202 201     1.575854848803   136.22626074     4.33134817
 Q    199 197 145     3.733345169330    95.63454972   195.75853619
 Q    332 199 197     2.997108031407   143.86030841   242.34422772
 Q    332 199 197     1.597349630903   165.70050568   281.19254699
 Q    330 329 202     4.645998445294   153.67366314   201.53901629
 Q    335 330 329     3.156917454528    56.29078041   202.26710173
 Q    335 330 329     1.673021409973    59.57996914   178.28898671
 Q    241 239  81     4.361216076263   107.00335068    48.84475966
 Q    338 241 239     2.763009674309   122.40249225    39.74130150
 Q    338 241 239     1.536499586644   148.06116755    27.64354207
 Q    157 155  39     3.594406148646   125.23812842    21.32366519
 Q    341 157 155     3.100533277747   150.28427690   125.67801704
 Q    342 341 157     1.657904889819    22.55024291   221.55412660
 Q    335 330 329     4.092380723512   143.81188741    51.60992752
 Q    344 335 330     2.991741460784    76.17261234   258.35096471
 Q    344 335 330     1.624944724718    66.71235536   280.82573400
 Q    133 132 131     4.304470935256   108.79671523   167.26015759
 Q    347 133 132     2.928404882824   128.99392659   105.40896828
 Q    347 133 132     1.571429715748   149.53787988   115.38540322
 Q    188 122  60     8.985106267439   165.50405360   304.91300786
 Q    350 188 190     3.007634352771    47.31082362   319.17664217
 Q    351 350 188     1.635350260516    24.68165491    38.66191200
 Q    100  99  98     7.947483596708   110.89080168   147.59999200
 Q    353 100  99     2.987082633985    55.89090420   147.50142173
 Q    353 100  99     1.572111316178    63.01484234   120.30462377
 Q    293 222 221     4.518974928998    96.73948587    41.64755885
 Q    356 293 222     2.684542045943    78.52889932   343.68315346
 Q    357 356 293     1.510126491516    27.65978861    31.58433694
 Q    281 158  44     5.490166670298   158.51032512   299.64565532
 Q    359 281 158     2.916980672689    66.07607415   317.19578322
 Q    359 281 158     1.559338983034    58.78835175   343.78794365
 Q    132 131 124     4.388113357493    76.78118336    17.83436427
 Q    362 132 131     2.910055534162   126.01897625   190.26515591
 Q    362 132 131     1.582300089807   131.64775458   157.99153062
 Q    233 212 165     4.569309337048   109.77953152    52.09510788
 Q    365 233 212     2.939602481832    69.29732127   353.66315556
 Q    366 365 233     1.587932271387    24.39926371    36.36469120
 Q    340 338 241     3.989291986562   112.78370027   256.34854951
 Q    368 340 338     3.094422937946   133.62756143   177.44788626
 Q    368 340 338     1.660487633002   155.13470823   170.88262874
 Q    178 176 123     4.030569223656   103.55495816   126.12009560
 Q    371 178 176     2.849729566277   160.24925380   158.69753483
 Q    372 371 178     1.593320435394    27.25651656   172.95393976
 Q    210 209 175     7.633487843710    81.38128068   122.48900719
 Q    374 210 209     2.722911101170    23.74392396   111.05178456
 Q    375 374 210     1.516851044133    26.92651450    78.83369281
 Q    251  99  98     5.128752934320   115.70649714   312.54884594
 Q    377 251  99     2.901883534750    79.87447008   149.38049092
 Q    377 251  99     1.583428128797    60.13830881   163.90874188
 Q    358 357 356     3.551528994156   116.39224436   121.63764524
 Q    380 358 357     2.943305326813   136.60193574    61.62870548
 Q    381 380 358     1.558766349257    23.81042595   160.73852719
 Q    248 168 167     4.378010556138    59.65373118   182.71008153
 Q    383 248 168     2.865226170736   111.68068689   156.93026770
 Q    383 248 168     1.544150254295   137.62900681   160.65903588
 Q    181 180 179     3.656168362511   115.27715597   153.63051651
 Q    386 181 180     2.981218916252   150.07744779   220.45935276
 Q    386 181 180     1.622745583469   170.66172039   177.02974856
 Q    375 374 210     4.331390810690   126.36428650   193.78378232
 Q    389 375 374     3.015578994009   111.79446765   239.67985155
 Q    389 375 374     1.618669295650   104.61541028   261.42188458
 Q    340 338 241     5.962497724900   104.36309720   174.63240267
 Q    392 340 338     2.900283310405    26.00062125   287.83054319
 Q    393 392 340     1.612147947925    25.96142539   143.66219187
 Q    288 287 271     4.755994316385   137.30121924    12.34398547
 Q    395 288 287     2.976783557238    60.58173104    76.91989940
 Q    395 288 287     1.636550838171    54.84441921    47.01353749
 Q     93  92  70     4.476298128625   160.82936106   115.14573650
 Q    398  93  92     2.972161359552    76.66472883   217.20556095
 Q    398  93  92     1.614803877152    56.43205015   204.05959997
 Q     66  65  16     5.110163295257   166.30254510    64.48021207
 Q    401  66  65     2.883427337372    54.08913259   222.13965789
 Q    402 401  66     1.599695308349    26.87058018   317.15202408
 Q    202 201 200     3.771649092200   141.92530490   150.46489209
 Q    404 202 201     3.008584069583   127.94944841   150.25872874
 Q    404 202 201     1.583540888500   145.43107562   131.56263008
 Q    406 404 202     4.077344154587   111.70960876   160.50051673
 Q    407 406 404     2.790851047408   165.41269689   216.89808568
 Q    408 407 406     1.548768629358    26.44902564   127.26631219
 Q    239  81  80     4.840724471232    58.80218817    87.88911148
 Q    410 239  81     2.871202401806    62.55708573   146.79217320
 Q    411 410 239     1.592423674138    25.87316224    28.93682016
 Q    360 359 281     4.005862835944   151.39695362   259.99833425
 Q    413 360 359     3.007278131642    69.92012000   192.30398584
 Q    413 360 359     1.615909225955    62.07838079   168.05110455
 Q     79  77  76     6.120670962661   147.37766133   236.11222178
 Q    416  79  77     2.971440369481   125.35525963   275.98923213
 Q    416  79  77     1.601368688605   148.92085731   285.52694774
 Q    245 111 110     4.303724214644   168.41990164   161.74465193
 Q    419 245 247     2.790851047408   105.73454953   339.23911092
 Q    420 419 245     1.540561490746    26.16525595   187.71664463
 Q    188 122  60     5.499882263013   115.89119930   296.01132955
 Q    422 188 122     2.887325911381    56.39757818   342.55204392
 Q    422 188 122     1.551302874999    40.41355008     7.47850032
 Q    408 407 409     4.810605858588   122.13540184   136.11904973
 Q    425 408 407     2.807817639044   114.01570341    84.58592251
 Q    426 425 408     1.566764176769    27.25797750    14.76823916
 Q    263 129 128     3.851844127029    68.35279550   159.61848256
 Q    428 263 129     2.962774803352    75.54899558    63.48747588
 Q    428 263 129     1.594328688891    60.72992993    83.28723277
 Q     74  19  17     3.769707615818    85.71439645   120.21744441
 Q    431  74  19     2.798964467898   144.16962118    95.40912333
 Q    431  74  19     1.543687656845   160.67058035    48.02800971
 Q    192 191 193     5.391551268128   111.01081669   331.95326924
 Q    434 192 191     2.941545539125    53.89977834    49.85485335
 Q    434 192 191     1.566764176769    78.90264684    52.65993698
 Q    334 332 333     3.830927467360   134.82111098   230.37147210
 Q    437 334 332     2.940270552609   148.57224768   302.66975060
 Q    437 334 332     1.587482432207   169.89794097   275.31067259
 Q    219 218  62     4.132758040131    86.15379600   271.37117527
 Q    440 219 218     2.780210404290   148.53483980   146.87150073
 Q    440 219 218     1.531261306205   124.41623624   130.43720381
 Q    390 389 375     4.512846430310   122.87020250   259.50414148
 Q    443 390 389     2.912754005627    66.96703596   339.09024533
 Q    444 443 390     1.591077584570    25.00817171   305.51731316
 Q    355 353 100     3.976650163764   114.52558310   233.31486293
 Q    446 355 353     2.816262604371   128.78815528   305.43117121
 Q    447 446 355     1.547730696507    24.66836402   187.30300804
 Q    351 350 188     4.315407992856   103.44867865   242.57980009
 Q    449 351 350     2.902683316102    88.51341765   176.31290713
 Q    450 449 351     1.573019657329    24.77733540     1.83622789
 Q    208 207 206     3.913193482492   111.86187825   126.07439555
 Q    452 208 207     2.854800207771   158.29447747   204.32848333
 Q    452 208 207     1.539981874679   177.12702774    52.19588138
 Q    328 327 326     4.679428973289   104.70185763   121.19304641
 Q    455 328 327     2.805527412204    97.09222982   179.45077136
 Q    456 455 328     1.543803319203    27.06873998   134.65962469
 Q    399 398  93     3.498546099718   129.81090002   219.50742834
 Q    458 399 398     2.855613175941   118.77043254   272.76841166
 Q    458 399 398     1.570520455024    93.86453524   265.35687654
 Q    280 279 278     3.575629513269    93.73987097   126.19745021
 Q    461 280 279     2.816135799959   169.00756408   347.27178510
 Q    462 461 280     1.532659931529    26.50692209   221.96693840
 Q    453 452 208     4.775588825446   138.45678706    40.55177075
 Q    464 453 452     2.920589927998    75.71371568   332.73277138
 Q    465 464 453     1.570179346505    23.99413616   154.39674830
 Q     85  83  12     3.468509825700    74.64242496   233.67434240
 Q    467  85  83     2.862233375904   130.58710858   110.23495924
 Q    468 467  85     1.560712446879    25.80299615   168.54662974
 Q    304 302 232     3.979657354539   108.75825661   128.18123710
 Q    470 304 302     2.949183883043   141.07803859   232.18669458
 Q    470 304 302     1.583202585298   162.42571228   209.02735138
 Q    417 416  79     4.214640059685   158.15364021   310.75727853
 Q    473 417 416     3.047150430430    59.44568417    98.79052724
 Q    474 473 417     1.636769030404    22.90649949   308.04927501
 Q    226 224  75     3.684045210305   114.44366033   284.83670136
 Q    476 226 224     2.788354786583   144.65595488   246.08325206
 Q    477 476 226     1.531144696426    26.89846953   151.86753768
 Q    449 351 350     5.729112362223   126.39073645     9.22140647
 Q    479 449 351     2.756734142273    47.14248997   133.75610940
 Q    479 449 351     1.528109718821    29.02364388    95.46591381
 Q     41  20   8     3.089109826822   102.07261680   222.59388236
 Q    482  41  20     3.016348629292   148.87780026   351.88825704
 Q    482  41  20     1.639602887144   155.34300766    41.14087213
 Q    402 401  66     4.400344065017   125.39804529   215.17007024
 Q    485 402 401     2.766884321668    85.02614898   158.14767575
 Q    485 402 401     1.528810633032    63.18903989   172.18170137
 Q    439 437 438     3.571432411697    95.88192737   248.85928867
 Q    488 439 437     3.122397184477   146.46375817   217.77501216
 Q    488 439 437     1.636223495266   161.14692339   258.93831770
 Q    462 461 463     4.726318020026   156.88715622   154.34907022
 Q    491 462 461     2.954446452433    73.93448915   317.02265410
 Q    491 462 461     1.600141714192    56.20714086   334.67550039
 Q    434 192 191     3.978176484960    66.10169908   282.12031571
 Q    494 434 192     2.760682275603    93.32364656   221.84322915
 Q    495 494 434     1.535337068821    26.59913023    65.58296468
 Q    416  79  77     4.363999187089    45.55058886   169.63549465
 Q    497 416  79     2.932791643596    90.55154417   300.20113141
 Q    498 497 416     1.581735768633    25.19924238    22.25164243
 Q    326  98  62     3.770275956292    68.01661763   312.67238406
 Q    500 326  98     2.940999184014   123.24813377   260.05569339
 Q    500 326  98     1.585569191900   141.56043252   280.72214197
 Q    424 422 188     3.833536646936   106.77012628   116.69397308
 Q    503 424 422     3.132445517353   160.62284044   132.36928231
 Q    503 424 422     1.671099255424   167.26587865    47.39977794
 Q     73  71  31     4.179713675313   138.53050573   212.26169679
 Q    506  73  71     2.984391541065   100.30225435   179.28304172
 Q    507 506  73     1.601145672284    22.82717107    35.21739203
 Q    106 105 104     3.900808553836   112.41898924   259.35068558
 Q    509 106 105     2.867281905135   131.87596171    11.48683461
 Q    510 509 106     1.549690652735    25.99477825   182.38990492
 Q     72  71  31     4.903284019736   123.73327897   210.74675660
 Q    512  72  71     2.865226170736    83.21490262   124.73463849
 Q    512  72  71     1.562998871261    67.09695991   143.82247597
 Q    492 491 462     4.013788984853   129.96575186   195.96890375
 Q    515 492 491     2.905572996574    88.49628780   228.23218610
 Q    515 492 491     1.614140304543    73.79213070   205.45394180
 Q    189 188 122     3.928131128013   123.37462860   201.44294095
 Q    518 189 188     3.028341405805    66.79955499   156.20166667
 Q    518 189 188     1.635786936161    67.56823867   181.25214296
 Q     32  15   1     3.828782882564   127.78689286     9.26417856
 Q    521  32  15     2.704686001779   166.14446696   124.69467114
 Q    521  32  15     1.496944621694   164.72813873   321.08784371
 Q    495 494 434     6.944762825054   140.18249816    74.66181538
 Q    524 495 494     3.056277859997    58.77707640    45.62820108
 Q    525 524 495     1.615356646099    22.27789070   203.82564582
 Q    147 146  45     4.165292489343   123.75025721   153.60377263
 Q    527 147 146     3.131533364889    61.33352970   243.47286559
 Q    527 147 146     1.647208269029    69.49538794   222.03430205
 Q    397 395 288     4.394781485118    99.74776509   284.51161855
 Q    530 397 395     2.814740574389   154.44029486   273.87074883
 Q    531 530 397     1.541372587071    26.53961995   157.37698887
 Q    204 203 200     4.154046174805    75.22782264   324.36226333
 Q    533 204 203     2.631609029733   142.95022813   348.00642141
 Q    534 533 204     1.501708180661    30.46115947    93.36918215
 Q    316 315 314     3.725301633921    93.59709935   247.09670182
 Q    536 316 315     2.948760049681   134.81998699    90.86602439
 Q    537 536 316     1.594664631726    24.73116182   143.52246399
 Q    127 126 125     3.919940687225    83.22751112   241.44956807
 Q    539 127 126     2.891033951322   159.90046099   100.14349301
 Q    539 127 126     1.578458727264   170.66081919   209.60462459
 Q    275 142 140     4.243140076740    99.49097083   175.36363948
 Q    542 275 142     3.088358324069   125.62974080   100.18792739
 Q    542 275 142     1.656719786910   145.12131450    85.22947969
 Q    447 446 355     5.911853499268   119.26418715   238.38869422
 Q    545 447 446     2.969877623866    82.16304772   322.71538718
 Q    546 545 447     1.613365791551    23.43256840   236.59874431
 Q    544 542 275     3.872094500377   111.94722866   167.64183184
 Q    548 544 542     3.037349002418   145.87753949   311.62255725
 Q    548 544 542     1.602371877942   169.97134337   305.95322529
 Q    112 111 110     3.740798680121   112.80404312   118.85390558
 Q    551 112 111     3.072359963884   140.28250137   167.63330874
 Q    552 551 112     1.660057454851    22.94764406   170.30575210
 Q     98  62   5     3.972427282565   170.29648143   103.26875781
 Q    554  98 100     3.048204990223    71.55375184   124.72476735
 Q    554  98 100     1.628347524167    67.25938558   147.82846882
 Q    313 312 311     4.346287945236    79.42349126   257.61352783
 Q    557 313 312     2.838932243872   136.73590687   118.46626930
 Q    558 557 313     1.583879119444    26.99154451   100.45969459
 Q    471 470 304     3.915611047485   148.18242308    11.21520385
 Q    560 471 470     2.912999197261    92.26978429   176.86295125
 Q    560 471 470     1.594328688891    68.97480295   166.18283983
 Q    194 156 155     5.052394070241    94.63061482   205.78434209
 Q    563 194 156     2.960363200003    65.67256187   241.71815514
 Q    564 563 194     1.622745583469    24.33622832    81.41774624
 Q    274 272 187     3.769754980797   103.52416086   188.98168449
 Q    566 274 272     3.102720846755   161.92961894    47.03228491
 Q    567 566 274     1.660917699736    21.34512236   154.19182748
 Q    205 203 200     4.199105840388    81.49083466   264.15690819
 Q    569 205 203     2.782136424891   126.00654359   165.81200345
 Q    570 569 205     1.505270957153    26.47917982   204.57546722
 Q    409 408 407     3.966534704952   103.77787298   246.55203883
 Q    572 409 408     3.047677755939   144.32454613    48.62944301
 Q    573 572 409     1.634476559233    23.65685266   132.39489969
 Q     56  27  26     3.565377902341   105.14720700   127.38045176
 Q    575  56  27     2.966388532297   142.09992622   223.82073939
 Q    575  56  27     1.607267345718   166.30717670   224.53904881
 Q    451 450 449     3.959010076067    91.12042211   116.20044394
 Q    578 451 450     2.981398588930   115.94135341     6.05868001
 Q    579 578 451     1.626701897143    24.02922082   158.67209378
 Q     52  50  26     4.157955785317   133.43543460   290.21520782
 Q    581  52  50     2.895477331063    69.32512723   127.71387238
 Q    581  52  50     1.588943943909    63.60729595   154.83607217
 Q     44  23  15     3.847112984739    92.38219155   125.93489287
 Q    584  44  23     2.820887064430   152.96595730   305.05935683
 Q    584  44  23     1.566650209562   165.58220022    19.78645432
 Q    211 210 209     3.652894873994   110.71706522   173.40054689
 Q    587 211 210     3.037584136848   152.96646201   199.38961866
 Q    587 211 210     1.609043823017   164.74238141   147.81512557
 Q    248 168 167     3.916842063488   109.15236281   258.75672592
 Q    590 248 168     2.932060972578    60.59037408   198.22991108
 Q    590 248 168     1.542762045815    59.15860681   171.62651183
 Q    339 338 241     3.708151190033   109.69889654   352.41631542
 Q    593 339 338     2.786176734403    87.49596953    80.12452664
 Q    593 339 338     1.555670484535    71.16195412   102.11024033
 Q    506  73  71     3.967164863777   139.86977343    36.49656522
 Q    596 506  73     2.971981128432    85.48682240   330.35614717
 Q    597 596 506     1.613476459027    23.40642443    28.49708082
 Q    361 359 281     3.665240633498    94.19587446    60.62382551
 Q    599 361 359     2.784638260109   154.03567826    32.99699226
 Q    599 361 359     1.567106028661   168.00249109   307.55779012
 Q    517 515 492     3.873293248450   118.31451453   265.34678074
 Q    602 517 515     2.821266819920   150.68986255   175.35613452
 Q    603 602 517     1.536848170515    25.50949616   160.67387856
 Q     47  22  20     4.011608629604    86.66272801    95.70276389
 Q    605  47  22     2.715293816972   158.73075520     2.70106715
 Q    606 605  47     1.470590656831    28.22753206   118.16894869
 Q    445 444 443     4.129386723516    81.02250547   232.69468448
 Q    608 445 444     2.757252252345   155.67549334   316.12834961
 Q    609 608 445     1.528343392608    27.49110679   137.10126719
 Q    219 218  62     4.249573508391   141.19813073   347.03629112
 Q    611 219 218     2.894058659654    73.78314616    98.13370859
 Q    611 219 218     1.607378433069    56.76311086    74.27570499
 Q    465 464 453     4.483153717189   147.92039195   312.24424716
 Q    614 465 464     2.786625296077   104.67737006   335.41936797
 Q    614 465 464     1.553718071655    83.45296267   351.46264153
 Q    427 426 425     3.919348492676   103.71853091   148.06972042
 Q    617 427 426     2.941302727161   141.35797547   230.38457275
 Q    618 617 427     1.614361525719    24.50469439   213.32548829
 Q    515 492 491     5.628751598292   142.28611733    93.95054194
 Q    620 515 492     2.861547086244    54.76021542   115.18380392
 Q    621 620 515     1.580493552795    25.59438917    81.93808511
 Q    392 340 338     4.156280688270   128.91356317   146.06279626
 Q    623 392 340     2.987321724924    80.27185522   290.16893383
 Q    623 392 340     1.583879119444    57.19655914   289.56685051
 Q    274 272 187     4.418646854215   100.53035213   357.93454738
 Q    626 274 272     2.997286751611   107.58712463    57.96387993
 Q    626 274 272     1.623185650076   122.18812666    78.47574866
 Q    538 537 536     3.916659715161   125.83694780   211.91753235
 Q    629 538 537     2.860673388554   123.25260989   283.01970440
 Q    629 538 537     1.547499950222   150.61529636   288.98774246
 Q    273 272 187     3.710124878502   117.47919766   353.50025090
 Q    632 273 272     2.877042099420    80.81353566   164.23576062
 Q    632 273 272     1.558308090729    71.26521838   139.45631889
 Q    162 161 104     4.419131735997    70.19331199   171.31784000
 Q    635 162 161     2.942759298426   148.59991475   331.86277209
 Q    635 162 161     1.591638593574   138.63793465    10.98156023
 Q    553 552 551     3.717624944224   123.66512153   219.40126940
 Q    638 553 552     2.914714961168   146.53795042    73.19198785
 Q    638 553 552     1.591638593574   160.62258271    21.86707934
 Q    394 393 392     3.823462857463   115.99375538   244.89972537
 Q    641 394 393     2.895415664151   123.71664431   127.89090157
 Q    641 394 393     1.579363417826   145.26205073   107.76241079
 Q    100  99  98     4.308824226342    96.51182566   110.24628469
 Q    644 100  99     2.933522132621   154.61065217   233.77713742
 Q    645 644 100     1.607711649070    24.51816610   343.31590020

---------------------
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
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    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
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    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 final005.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    646
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 (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    217680
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    258637
          la=0 lb=0:  57421 shell pairs
          la=1 lb=0:  62599 shell pairs
          la=1 lb=1:  17035 shell pairs
          la=2 lb=0:  32468 shell pairs
          la=2 lb=1:  18426 shell pairs
          la=2 lb=2:   4875 shell pairs
          la=3 lb=0:  12745 shell pairs
          la=3 lb=1:   7447 shell pairs
          la=3 lb=2:   3848 shell pairs
          la=3 lb=3:    816 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=   4582.880462006870 Eh

SHARK setup successfully completed in   7.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 307.2 MB


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

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


General Settings:
 Integral files         IntName         .... final005.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            ....   4582.8804620069 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                        ... 4.394e-06
Time for diagonalization                   ...    0.963 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.103 sec
Total time needed                          ...    2.104 sec

Time for model grid setup =    2.012 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 (   2.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.975281845
     EX              =   -277.149994863
     EC              =    -10.907218548
     EX+EC           =   -288.057213411
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.7 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                  ...   413813
Total number of batches                      ...     6640
Average number of points per batch           ...       62
Average number of grid points per atom       ...      641
Time for grid setup =    6.855 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                  ...    52669
Total number of batches                      ...     1052
Average number of points per batch           ...       50
Average number of grid points per atom       ...       82
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                  ...   114982
Total number of batches                      ...     1974
Average number of points per batch           ...       58
Average number of grid points per atom       ...      178
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                  ...   245797
Total number of batches                      ...     4017
Average number of points per batch           ...       61
Average number of grid points per atom       ...      380
UseSFitting                                  ... on

Time for X-Grid setup             =   12.033 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.207 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2547.1980335139   0.000000000000 0.62604643  0.00092918  0.3966598 0.7000
  1  -2548.6538634272  -1.455829913269 0.43089544  0.00064421  0.1535122 0.7000
                               ***Turning on DIIS***
  2  -2549.1153741998  -0.461510772605 0.23031152  0.00054780  0.0346910 0.0000
  3  -2549.9516795842  -0.836305384417 0.40349679  0.00053178  0.0899285 0.0000
  4  -2550.1084602416  -0.156780657432 0.09591872  0.00013389  0.0148077 0.0000
  5  -2550.1136880662  -0.005227824568 0.02579856  0.00003501  0.0048287 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  -2550.11402136  -0.0003332917  0.000175  0.000175  0.003840  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2550.11416100  -0.0001396387  0.000074  0.000212  0.008954  0.000031
  8  -2550.11416351  -0.0000025171  0.000075  0.000104  0.002218  0.000007
  9  -2550.11416831  -0.0000047963  0.000016  0.000048  0.001747  0.000007
 10  -2550.11416848  -0.0000001727  0.000016  0.000016  0.000797  0.000001
 11  -2550.11416860  -0.0000001128  0.000005  0.000012  0.001124  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.336478769 Eh
New exchange energy                            =    -56.336378301 Eh
Exchange energy change after final integration =      0.000100468 Eh
Total energy after final integration           =  -2550.114068065 Eh
Final COS-X integration done in                =    70.901 sec

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

Total Energy       :        -2550.11406807 Eh          -69392.13162 eV

Components:
Nuclear Repulsion  :         4582.88046201 Eh          124706.51733 eV
Electronic Energy  :        -7132.99453007 Eh         -194098.64895 eV
One Electron Energy:       -12761.62775695 Eh         -347261.54570 eV
Two Electron Energy:         5628.63322688 Eh          153162.89675 eV
Max COSX asymmetry :            0.00001318 Eh               0.00036 eV

Virial components:
Potential Energy   :        -4909.49359937 Eh         -133594.11263 eV
Kinetic Energy     :         2359.37953130 Eh           64201.98101 eV
Virial Ratio       :            2.08084097


DFT components:
N(Alpha)           :      160.000174798555 electrons
N(Beta)            :      160.000174798555 electrons
N(Total)           :      320.000349597109 electrons
E(X)               :     -224.379695841284 Eh       
E(C)               :      -12.952561130780 Eh       
E(XC)              :     -237.332256972064 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.2155e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.8207e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8567e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5639e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final005.orca.gbw) ****
             **** DENSITY final005.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final005.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final005.orca.gbw) ****
             **** DENSITY final005.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174141      -521.7549 
   1   2.0000     -19.156965      -521.2875 
   2   2.0000     -19.151038      -521.1262 
   3   2.0000     -19.150193      -521.1032 
   4   2.0000     -19.149707      -521.0900 
   5   2.0000     -19.148753      -521.0641 
   6   2.0000     -19.147320      -521.0251 
   7   2.0000     -19.146555      -521.0043 
   8   2.0000     -19.143613      -520.9242 
   9   2.0000     -19.141573      -520.8687 
  10   2.0000     -19.141337      -520.8623 
  11   2.0000     -19.139820      -520.8210 
  12   2.0000     -19.139505      -520.8124 
  13   2.0000     -19.135531      -520.7043 
  14   2.0000     -19.135391      -520.7005 
  15   2.0000     -19.133615      -520.6521 
  16   2.0000     -19.132406      -520.6192 
  17   2.0000     -19.131455      -520.5934 
  18   2.0000     -19.128226      -520.5055 
  19   2.0000     -19.124881      -520.4145 
  20   2.0000     -19.124376      -520.4007 
  21   2.0000     -19.120588      -520.2977 
  22   2.0000     -19.120200      -520.2871 
  23   2.0000     -19.119296      -520.2625 
  24   2.0000     -19.116837      -520.1956 
  25   2.0000     -19.114337      -520.1275 
  26   2.0000     -19.097987      -519.6826 
  27   2.0000     -19.096282      -519.6363 
  28   2.0000     -19.088620      -519.4278 
  29   2.0000     -10.230436      -278.3843 
  30   2.0000     -10.226788      -278.2850 
  31   2.0000     -10.179690      -277.0034 
  32   2.0000     -10.173862      -276.8449 
  33   2.0000      -1.057913       -28.7873 
  34   2.0000      -1.041336       -28.3362 
  35   2.0000      -1.038047       -28.2467 
  36   2.0000      -1.033031       -28.1102 
  37   2.0000      -1.032607       -28.0987 
  38   2.0000      -1.032568       -28.0976 
  39   2.0000      -1.030440       -28.0397 
  40   2.0000      -1.028500       -27.9869 
  41   2.0000      -1.027756       -27.9667 
  42   2.0000      -1.025694       -27.9105 
  43   2.0000      -1.025608       -27.9082 
  44   2.0000      -1.024977       -27.8910 
  45   2.0000      -1.024574       -27.8801 
  46   2.0000      -1.022954       -27.8360 
  47   2.0000      -1.021338       -27.7920 
  48   2.0000      -1.020366       -27.7656 
  49   2.0000      -1.018092       -27.7037 
  50   2.0000      -1.016821       -27.6691 
  51   2.0000      -1.014294       -27.6003 
  52   2.0000      -1.011500       -27.5243 
  53   2.0000      -1.007387       -27.4124 
  54   2.0000      -1.005984       -27.3742 
  55   2.0000      -1.003037       -27.2940 
  56   2.0000      -1.001391       -27.2492 
  57   2.0000      -0.987691       -26.8764 
  58   2.0000      -0.982148       -26.7256 
  59   2.0000      -0.980989       -26.6941 
  60   2.0000      -0.971367       -26.4322 
  61   2.0000      -0.970673       -26.4134 
  62   2.0000      -0.791861       -21.5476 
  63   2.0000      -0.714379       -19.4392 
  64   2.0000      -0.643182       -17.5019 
  65   2.0000      -0.577220       -15.7070 
  66   2.0000      -0.575554       -15.6616 
  67   2.0000      -0.570355       -15.5201 
  68   2.0000      -0.561696       -15.2845 
  69   2.0000      -0.558278       -15.1915 
  70   2.0000      -0.555757       -15.1229 
  71   2.0000      -0.553259       -15.0549 
  72   2.0000      -0.551987       -15.0203 
  73   2.0000      -0.546862       -14.8809 
  74   2.0000      -0.546688       -14.8761 
  75   2.0000      -0.543947       -14.8016 
  76   2.0000      -0.541501       -14.7350 
  77   2.0000      -0.540754       -14.7147 
  78   2.0000      -0.535856       -14.5814 
  79   2.0000      -0.534880       -14.5548 
  80   2.0000      -0.534171       -14.5355 
  81   2.0000      -0.532737       -14.4965 
  82   2.0000      -0.531819       -14.4715 
  83   2.0000      -0.527717       -14.3599 
  84   2.0000      -0.524785       -14.2801 
  85   2.0000      -0.523898       -14.2560 
  86   2.0000      -0.522898       -14.2288 
  87   2.0000      -0.517368       -14.0783 
  88   2.0000      -0.511862       -13.9285 
  89   2.0000      -0.511716       -13.9245 
  90   2.0000      -0.509103       -13.8534 
  91   2.0000      -0.505902       -13.7663 
  92   2.0000      -0.500722       -13.6253 
  93   2.0000      -0.494729       -13.4623 
  94   2.0000      -0.478493       -13.0205 
  95   2.0000      -0.467094       -12.7103 
  96   2.0000      -0.457084       -12.4379 
  97   2.0000      -0.453013       -12.3271 
  98   2.0000      -0.447521       -12.1777 
  99   2.0000      -0.439029       -11.9466 
 100   2.0000      -0.436021       -11.8647 
 101   2.0000      -0.428814       -11.6686 
 102   2.0000      -0.427998       -11.6464 
 103   2.0000      -0.427293       -11.6272 
 104   2.0000      -0.424005       -11.5378 
 105   2.0000      -0.423387       -11.5210 
 106   2.0000      -0.422397       -11.4940 
 107   2.0000      -0.419752       -11.4220 
 108   2.0000      -0.417253       -11.3540 
 109   2.0000      -0.413317       -11.2469 
 110   2.0000      -0.411317       -11.1925 
 111   2.0000      -0.410636       -11.1740 
 112   2.0000      -0.410418       -11.1680 
 113   2.0000      -0.403608       -10.9827 
 114   2.0000      -0.402419       -10.9504 
 115   2.0000      -0.398686       -10.8488 
 116   2.0000      -0.397061       -10.8046 
 117   2.0000      -0.392140       -10.6707 
 118   2.0000      -0.390638       -10.6298 
 119   2.0000      -0.387703       -10.5499 
 120   2.0000      -0.384309       -10.4576 
 121   2.0000      -0.381849       -10.3906 
 122   2.0000      -0.379043       -10.3143 
 123   2.0000      -0.371585       -10.1113 
 124   2.0000      -0.368049       -10.0151 
 125   2.0000      -0.365779        -9.9533 
 126   2.0000      -0.362106        -9.8534 
 127   2.0000      -0.361632        -9.8405 
 128   2.0000      -0.359598        -9.7852 
 129   2.0000      -0.346704        -9.4343 
 130   2.0000      -0.346584        -9.4310 
 131   2.0000      -0.346102        -9.4179 
 132   2.0000      -0.345047        -9.3892 
 133   2.0000      -0.343310        -9.3419 
 134   2.0000      -0.341089        -9.2815 
 135   2.0000      -0.338409        -9.2086 
 136   2.0000      -0.337455        -9.1826 
 137   2.0000      -0.337395        -9.1810 
 138   2.0000      -0.336975        -9.1696 
 139   2.0000      -0.333305        -9.0697 
 140   2.0000      -0.330679        -8.9982 
 141   2.0000      -0.329068        -8.9544 
 142   2.0000      -0.328050        -8.9267 
 143   2.0000      -0.326725        -8.8906 
 144   2.0000      -0.326197        -8.8763 
 145   2.0000      -0.325020        -8.8442 
 146   2.0000      -0.323221        -8.7953 
 147   2.0000      -0.322405        -8.7731 
 148   2.0000      -0.321453        -8.7472 
 149   2.0000      -0.320750        -8.7281 
 150   2.0000      -0.313495        -8.5306 
 151   2.0000      -0.311328        -8.4717 
 152   2.0000      -0.310144        -8.4394 
 153   2.0000      -0.309319        -8.4170 
 154   2.0000      -0.306534        -8.3412 
 155   2.0000      -0.296091        -8.0571 
 156   2.0000      -0.290404        -7.9023 
 157   2.0000      -0.289210        -7.8698 
 158   2.0000      -0.286869        -7.8061 
 159   2.0000      -0.282985        -7.7004 
 160   0.0000      -0.026470        -0.7203 
 161   0.0000      -0.015740        -0.4283 
 162   0.0000      -0.008054        -0.2192 
 163   0.0000      -0.004967        -0.1352 
 164   0.0000       0.002704         0.0736 
 165   0.0000       0.008545         0.2325 
 166   0.0000       0.012298         0.3346 
 167   0.0000       0.016595         0.4516 
 168   0.0000       0.024450         0.6653 
 169   0.0000       0.030552         0.8314 
 170   0.0000       0.034114         0.9283 
 171   0.0000       0.038418         1.0454 
 172   0.0000       0.041712         1.1350 
 173   0.0000       0.047307         1.2873 
 174   0.0000       0.049771         1.3543 
 175   0.0000       0.051353         1.3974 
 176   0.0000       0.054428         1.4810 
 177   0.0000       0.058557         1.5934 
 178   0.0000       0.059695         1.6244 
 179   0.0000       0.064717         1.7610 
 180   0.0000       0.068338         1.8596 
 181   0.0000       0.069033         1.8785 
 182   0.0000       0.073541         2.0012 
 183   0.0000       0.075557         2.0560 
 184   0.0000       0.077506         2.1090 
 185   0.0000       0.080325         2.1857 
 186   0.0000       0.081650         2.2218 
 187   0.0000       0.082624         2.2483 
 188   0.0000       0.085728         2.3328 
 189   0.0000       0.088047         2.3959 
 190   0.0000       0.092546         2.5183 
 191   0.0000       0.097254         2.6464 
 192   0.0000       0.099280         2.7016 
 193   0.0000       0.100146         2.7251 
 194   0.0000       0.102520         2.7897 
 195   0.0000       0.102972         2.8020 
 196   0.0000       0.105909         2.8819 
 197   0.0000       0.109291         2.9740 
 198   0.0000       0.110689         3.0120 
 199   0.0000       0.111585         3.0364 
 200   0.0000       0.112872         3.0714 
 201   0.0000       0.116192         3.1617 
 202   0.0000       0.117724         3.2034 
 203   0.0000       0.119476         3.2511 
 204   0.0000       0.122546         3.3347 
 205   0.0000       0.123419         3.3584 
 206   0.0000       0.126904         3.4532 
 207   0.0000       0.128824         3.5055 
 208   0.0000       0.129977         3.5368 
 209   0.0000       0.131463         3.5773 
 210   0.0000       0.132555         3.6070 
 211   0.0000       0.134857         3.6696 
 212   0.0000       0.135583         3.6894 
 213   0.0000       0.137460         3.7405 
 214   0.0000       0.139344         3.7917 
 215   0.0000       0.140406         3.8207 
 216   0.0000       0.142076         3.8661 
 217   0.0000       0.142994         3.8911 
 218   0.0000       0.145292         3.9536 
 219   0.0000       0.145990         3.9726 
 220   0.0000       0.147710         4.0194 
 221   0.0000       0.149018         4.0550 
 222   0.0000       0.150545         4.0965 
 223   0.0000       0.152777         4.1573 
 224   0.0000       0.153825         4.1858 
 225   0.0000       0.155240         4.2243 
 226   0.0000       0.156213         4.2508 
 227   0.0000       0.157331         4.2812 
 228   0.0000       0.159814         4.3488 
 229   0.0000       0.159975         4.3531 
 230   0.0000       0.162260         4.4153 
 231   0.0000       0.163991         4.4624 
 232   0.0000       0.167134         4.5480 
 233   0.0000       0.167229         4.5505 
 234   0.0000       0.167704         4.5635 
 235   0.0000       0.170368         4.6359 
 236   0.0000       0.171120         4.6564 
 237   0.0000       0.172332         4.6894 
 238   0.0000       0.174210         4.7405 
 239   0.0000       0.175624         4.7790 
 240   0.0000       0.177037         4.8174 
 241   0.0000       0.178287         4.8514 
 242   0.0000       0.178930         4.8689 
 243   0.0000       0.181468         4.9380 
 244   0.0000       0.183401         4.9906 
 245   0.0000       0.185646         5.0517 
 246   0.0000       0.186574         5.0769 
 247   0.0000       0.187395         5.0993 
 248   0.0000       0.188448         5.1279 
 249   0.0000       0.190168         5.1747 
 250   0.0000       0.191735         5.2174 
 251   0.0000       0.194675         5.2974 
 252   0.0000       0.195627         5.3233 
 253   0.0000       0.197492         5.3740 
 254   0.0000       0.198768         5.4087 
 255   0.0000       0.200335         5.4514 
 256   0.0000       0.201568         5.4849 
 257   0.0000       0.201840         5.4924 
 258   0.0000       0.202574         5.5123 
 259   0.0000       0.203658         5.5418 
 260   0.0000       0.206007         5.6057 
 261   0.0000       0.207405         5.6438 
 262   0.0000       0.208924         5.6851 
 263   0.0000       0.210620         5.7313 
 264   0.0000       0.211873         5.7653 
 265   0.0000       0.213076         5.7981 
 266   0.0000       0.215731         5.8704 
 267   0.0000       0.216510         5.8915 
 268   0.0000       0.217969         5.9312 
 269   0.0000       0.219011         5.9596 
 270   0.0000       0.221205         6.0193 
 271   0.0000       0.222950         6.0668 
 272   0.0000       0.225066         6.1244 
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 1606   0.0000       4.074317       110.8678 
 1607   0.0000       4.075291       110.8943 
 1608   0.0000       4.077935       110.9662 
 1609   0.0000       4.080541       111.0372 
 1610   0.0000       4.081967       111.0760 
 1611   0.0000       4.084942       111.1569 
 1612   0.0000       4.087299       111.2211 
 1613   0.0000       4.088977       111.2667 
 1614   0.0000       4.089804       111.2892 
 1615   0.0000       4.092692       111.3678 
 1616   0.0000       4.094215       111.4092 
 1617   0.0000       4.096891       111.4821 
 1618   0.0000       4.098651       111.5300 
 1619   0.0000       4.102145       111.6250 
 1620   0.0000       4.105160       111.7071 
 1621   0.0000       4.107378       111.7674 
 1622   0.0000       4.108445       111.7965 
 1623   0.0000       4.110269       111.8461 
 1624   0.0000       4.113800       111.9422 
 1625   0.0000       4.115200       111.9803 
 1626   0.0000       4.119380       112.0940 
 1627   0.0000       4.122086       112.1677 
 1628   0.0000       4.127483       112.3145 
 1629   0.0000       4.129266       112.3630 
 1630   0.0000       4.132189       112.4426 
 1631   0.0000       4.138081       112.6029 
 1632   0.0000       4.138544       112.6155 
 1633   0.0000       4.140634       112.6724 
 1634   0.0000       4.142397       112.7204 
 1635   0.0000       4.143566       112.7522 
 1636   0.0000       4.147040       112.8467 
 1637   0.0000       4.150683       112.9458 
 1638   0.0000       4.151369       112.9645 
 1639   0.0000       4.154542       113.0508 
 1640   0.0000       4.155531       113.0777 
 1641   0.0000       4.156515       113.1045 
 1642   0.0000       4.156988       113.1174 
 1643   0.0000       4.162970       113.2802 
 1644   0.0000       4.165442       113.3474 
 1645   0.0000       4.171967       113.5250 
 1646   0.0000       4.175221       113.6135 
 1647   0.0000       4.178431       113.7009 
 1648   0.0000       4.181912       113.7956 
 1649   0.0000       4.183171       113.8299 
 1650   0.0000       4.184074       113.8545 
 1651   0.0000       4.186684       113.9255 
 1652   0.0000       4.188798       113.9830 
 1653   0.0000       4.193698       114.1163 
 1654   0.0000       4.195276       114.1593 
 1655   0.0000       4.197360       114.2160 
 1656   0.0000       4.199944       114.2863 
 1657   0.0000       4.201373       114.3252 
 1658   0.0000       4.207186       114.4834 
 1659   0.0000       4.212785       114.6357 
 1660   0.0000       4.214429       114.6805 
 1661   0.0000       4.215817       114.7182 
 1662   0.0000       4.221294       114.8673 
 1663   0.0000       4.223456       114.9261 
 1664   0.0000       4.223832       114.9363 
 1665   0.0000       4.227346       115.0319 
 1666   0.0000       4.229034       115.0779 
 1667   0.0000       4.233232       115.1921 
 1668   0.0000       4.234799       115.2347 
 1669   0.0000       4.236777       115.2886 
 1670   0.0000       4.241284       115.4112 
 1671   0.0000       4.246304       115.5478 
 1672   0.0000       4.248615       115.6107 
 1673   0.0000       4.250390       115.6590 
 1674   0.0000       4.252198       115.7082 
 1675   0.0000       4.254971       115.7837 
 1676   0.0000       4.258852       115.8893 
 1677   0.0000       4.261859       115.9711 
 1678   0.0000       4.267634       116.1282 
 1679   0.0000       4.269892       116.1897 
 1680   0.0000       4.272914       116.2719 
 1681   0.0000       4.276471       116.3687 
 1682   0.0000       4.281452       116.5042 
 1683   0.0000       4.283355       116.5560 
 1684   0.0000       4.286420       116.6394 
 1685   0.0000       4.287555       116.6703 
 1686   0.0000       4.291579       116.7798 
 1687   0.0000       4.295711       116.8922 
 1688   0.0000       4.299737       117.0018 
 1689   0.0000       4.302344       117.0727 
 1690   0.0000       4.305696       117.1639 
 1691   0.0000       4.314581       117.4057 
 1692   0.0000       4.316334       117.4534 
 1693   0.0000       4.317827       117.4940 
 1694   0.0000       4.321889       117.6046 
 1695   0.0000       4.325818       117.7115 
 1696   0.0000       4.334388       117.9447 
 1697   0.0000       4.337523       118.0300 
 1698   0.0000       4.339017       118.0707 
 1699   0.0000       4.340900       118.1219 
 1700   0.0000       4.344702       118.2254 
 1701   0.0000       4.352222       118.4300 
 1702   0.0000       4.353335       118.4603 
 1703   0.0000       4.356725       118.5525 
 1704   0.0000       4.364680       118.7690 
 1705   0.0000       4.370042       118.9149 
 1706   0.0000       4.375341       119.0591 
 1707   0.0000       4.378101       119.1342 
 1708   0.0000       4.381991       119.2400 
 1709   0.0000       4.382819       119.2626 
 1710   0.0000       4.387699       119.3954 
 1711   0.0000       4.398035       119.6766 
 1712   0.0000       4.405421       119.8776 
 1713   0.0000       4.407724       119.9403 
 1714   0.0000       4.414711       120.1304 
 1715   0.0000       4.420458       120.2868 
 1716   0.0000       4.423872       120.3797 
 1717   0.0000       4.426279       120.4452 
 1718   0.0000       4.430129       120.5499 
 1719   0.0000       4.441773       120.8668 
 1720   0.0000       4.446899       121.0063 
 1721   0.0000       4.448491       121.0496 
 1722   0.0000       4.450907       121.1153 
 1723   0.0000       4.453787       121.1937 
 1724   0.0000       4.457188       121.2862 
 1725   0.0000       4.462271       121.4246 
 1726   0.0000       4.466494       121.5395 
 1727   0.0000       4.474994       121.7708 
 1728   0.0000       4.477998       121.8525 
 1729   0.0000       4.485276       122.0506 
 1730   0.0000       4.492910       122.2583 
 1731   0.0000       4.496249       122.3492 
 1732   0.0000       4.498845       122.4198 
 1733   0.0000       4.507435       122.6535 
 1734   0.0000       4.512091       122.7802 
 1735   0.0000       4.516259       122.8936 
 1736   0.0000       4.519264       122.9754 
 1737   0.0000       4.527057       123.1875 
 1738   0.0000       4.534540       123.3911 
 1739   0.0000       4.539813       123.5346 
 1740   0.0000       4.543663       123.6394 
 1741   0.0000       4.546605       123.7194 
 1742   0.0000       4.553447       123.9056 
 1743   0.0000       4.556873       123.9988 
 1744   0.0000       4.558036       124.0305 
 1745   0.0000       4.564665       124.2109 
 1746   0.0000       4.566935       124.2726 
 1747   0.0000       4.573307       124.4460 
 1748   0.0000       4.589154       124.8772 
 1749   0.0000       4.591382       124.9379 
 1750   0.0000       4.598182       125.1229 
 1751   0.0000       4.608839       125.4129 
 1752   0.0000       4.616693       125.6266 
 1753   0.0000       4.619912       125.7142 
 1754   0.0000       4.624182       125.8304 
 1755   0.0000       4.635492       126.1382 
 1756   0.0000       4.639321       126.2424 
 1757   0.0000       4.643434       126.3543 
 1758   0.0000       4.651468       126.5729 
 1759   0.0000       4.657862       126.7469 
 1760   0.0000       4.667884       127.0196 
 1761   0.0000       4.668386       127.0333 
 1762   0.0000       4.674259       127.1931 
 1763   0.0000       4.677843       127.2906 
 1764   0.0000       4.683647       127.4485 
 1765   0.0000       4.685754       127.5058 
 1766   0.0000       4.686940       127.5381 
 1767   0.0000       4.688257       127.5739 
 1768   0.0000       4.694821       127.7526 
 1769   0.0000       4.697564       127.8272 
 1770   0.0000       4.703136       127.9788 
 1771   0.0000       4.708102       128.1140 
 1772   0.0000       4.709543       128.1532 
 1773   0.0000       4.709973       128.1649 
 1774   0.0000       4.710947       128.1914 
 1775   0.0000       4.716635       128.3462 
 1776   0.0000       4.722871       128.5159 
 1777   0.0000       4.725238       128.5803 
 1778   0.0000       4.728500       128.6690 
 1779   0.0000       4.734871       128.8424 
 1780   0.0000       4.735273       128.8533 
 1781   0.0000       4.740126       128.9854 
 1782   0.0000       4.748146       129.2036 
 1783   0.0000       4.749149       129.2309 
 1784   0.0000       4.754879       129.3868 
 1785   0.0000       4.757066       129.4463 
 1786   0.0000       4.757967       129.4709 
 1787   0.0000       4.760865       129.5497 
 1788   0.0000       4.762516       129.5947 
 1789   0.0000       4.765827       129.6847 
 1790   0.0000       4.766616       129.7062 
 1791   0.0000       4.767903       129.7412 
 1792   0.0000       4.775958       129.9604 
 1793   0.0000       4.779322       130.0520 
 1794   0.0000       4.782760       130.1455 
 1795   0.0000       4.784616       130.1960 
 1796   0.0000       4.787877       130.2848 
 1797   0.0000       4.789365       130.3252 
 1798   0.0000       4.796850       130.5289 
 1799   0.0000       4.802263       130.6762 
 1800   0.0000       4.804632       130.7407 
 1801   0.0000       4.807412       130.8163 
 1802   0.0000       4.808149       130.8364 
 1803   0.0000       4.810888       130.9109 
 1804   0.0000       4.815706       131.0420 
 1805   0.0000       4.818441       131.1164 
 1806   0.0000       4.820096       131.1615 
 1807   0.0000       4.824109       131.2707 
 1808   0.0000       4.828446       131.3887 
 1809   0.0000       4.829888       131.4279 
 1810   0.0000       4.834042       131.5410 
 1811   0.0000       4.834716       131.5593 
 1812   0.0000       4.838019       131.6492 
 1813   0.0000       4.843065       131.7865 
 1814   0.0000       4.848194       131.9261 
 1815   0.0000       4.849680       131.9665 
 1816   0.0000       4.852478       132.0426 
 1817   0.0000       4.854199       132.0895 
 1818   0.0000       4.858698       132.2119 
 1819   0.0000       4.859920       132.2451 
 1820   0.0000       4.862708       132.3210 
 1821   0.0000       4.863578       132.3447 
 1822   0.0000       4.868640       132.4824 
 1823   0.0000       4.873364       132.6110 
 1824   0.0000       4.876969       132.7091 
 1825   0.0000       4.879775       132.7854 
 1826   0.0000       4.883302       132.8814 
 1827   0.0000       4.885413       132.9388 
 1828   0.0000       4.888362       133.0191 
 1829   0.0000       4.889927       133.0617 
 1830   0.0000       4.896650       133.2446 
 1831   0.0000       4.897896       133.2785 
 1832   0.0000       4.899978       133.3352 
 1833   0.0000       4.903038       133.4184 
 1834   0.0000       4.905161       133.4762 
 1835   0.0000       4.906803       133.5209 
 1836   0.0000       4.911052       133.6365 
 1837   0.0000       4.915383       133.7544 
 1838   0.0000       4.919391       133.8634 
 1839   0.0000       4.921298       133.9153 
 1840   0.0000       4.923618       133.9785 
 1841   0.0000       4.927784       134.0918 
 1842   0.0000       4.930499       134.1657 
 1843   0.0000       4.936117       134.3186 
 1844   0.0000       4.938027       134.3705 
 1845   0.0000       4.938690       134.3886 
 1846   0.0000       4.944686       134.5517 
 1847   0.0000       4.950959       134.7224 
 1848   0.0000       4.954042       134.8063 
 1849   0.0000       4.956411       134.8708 
 1850   0.0000       4.959959       134.9674 
 1851   0.0000       4.961521       135.0099 
 1852   0.0000       4.966973       135.1582 
 1853   0.0000       4.969692       135.2322 
 1854   0.0000       4.976770       135.4248 
 1855   0.0000       4.978402       135.4692 
 1856   0.0000       4.980276       135.5202 
 1857   0.0000       4.981113       135.5430 
 1858   0.0000       4.984361       135.6314 
 1859   0.0000       4.985157       135.6530 
 1860   0.0000       4.993763       135.8872 
 1861   0.0000       4.997088       135.9777 
 1862   0.0000       4.999500       136.0433 
 1863   0.0000       5.003994       136.1656 
 1864   0.0000       5.009065       136.3036 
 1865   0.0000       5.011980       136.3829 
 1866   0.0000       5.013765       136.4315 
 1867   0.0000       5.015965       136.4913 
 1868   0.0000       5.021668       136.6465 
 1869   0.0000       5.023960       136.7089 
 1870   0.0000       5.029297       136.8541 
 1871   0.0000       5.034102       136.9849 
 1872   0.0000       5.036553       137.0516 
 1873   0.0000       5.046911       137.3334 
 1874   0.0000       5.051306       137.4530 
 1875   0.0000       5.053520       137.5133 
 1876   0.0000       5.058539       137.6498 
 1877   0.0000       5.060359       137.6994 
 1878   0.0000       5.065092       137.8282 
 1879   0.0000       5.073145       138.0473 
 1880   0.0000       5.075908       138.1225 
 1881   0.0000       5.077167       138.1567 
 1882   0.0000       5.079017       138.2071 
 1883   0.0000       5.083152       138.3196 
 1884   0.0000       5.085058       138.3715 
 1885   0.0000       5.091538       138.5478 
 1886   0.0000       5.099078       138.7530 
 1887   0.0000       5.107852       138.9917 
 1888   0.0000       5.110549       139.0651 
 1889   0.0000       5.112797       139.1263 
 1890   0.0000       5.117495       139.2541 
 1891   0.0000       5.121850       139.3726 
 1892   0.0000       5.122511       139.3906 
 1893   0.0000       5.130535       139.6090 
 1894   0.0000       5.135423       139.7420 
 1895   0.0000       5.141011       139.8940 
 1896   0.0000       5.145480       140.0156 
 1897   0.0000       5.151325       140.1747 
 1898   0.0000       5.154443       140.2595 
 1899   0.0000       5.158621       140.3732 
 1900   0.0000       5.160312       140.4192 
 1901   0.0000       5.163406       140.5034 
 1902   0.0000       5.169901       140.6802 
 1903   0.0000       5.174973       140.8182 
 1904   0.0000       5.180331       140.9640 
 1905   0.0000       5.188812       141.1948 
 1906   0.0000       5.197113       141.4206 
 1907   0.0000       5.200684       141.5178 
 1908   0.0000       5.205120       141.6385 
 1909   0.0000       5.209212       141.7499 
 1910   0.0000       5.213590       141.8690 
 1911   0.0000       5.219644       142.0337 
 1912   0.0000       5.221075       142.0727 
 1913   0.0000       5.225382       142.1899 
 1914   0.0000       5.235711       142.4710 
 1915   0.0000       5.238130       142.5368 
 1916   0.0000       5.240165       142.5921 
 1917   0.0000       5.248750       142.8258 
 1918   0.0000       5.262680       143.2048 
 1919   0.0000       5.265251       143.2748 
 1920   0.0000       5.268629       143.3667 
 1921   0.0000       5.282908       143.7552 
 1922   0.0000       5.289987       143.9479 
 1923   0.0000       5.290623       143.9652 
 1924   0.0000       5.293241       144.0364 
 1925   0.0000       5.313771       144.5951 
 1926   0.0000       5.319005       144.7375 
 1927   0.0000       5.329893       145.0338 
 1928   0.0000       5.337773       145.2482 
 1929   0.0000       5.341620       145.3529 
 1930   0.0000       5.344546       145.4325 
 1931   0.0000       5.349868       145.5773 
 1932   0.0000       5.358687       145.8173 
 1933   0.0000       5.362092       145.9099 
 1934   0.0000       5.372040       146.1806 
 1935   0.0000       5.375414       146.2725 
 1936   0.0000       5.377278       146.3232 
 1937   0.0000       5.382629       146.4688 
 1938   0.0000       5.396905       146.8572 
 1939   0.0000       5.413196       147.3006 
 1940   0.0000       5.420235       147.4921 
 1941   0.0000       5.425924       147.6469 
 1942   0.0000       5.437781       147.9696 
 1943   0.0000       5.448360       148.2574 
 1944   0.0000       5.467858       148.7880 
 1945   0.0000       5.480234       149.1247 
 1946   0.0000       5.482833       149.1955 
 1947   0.0000       5.489858       149.3866 
 1948   0.0000       5.502174       149.7218 
 1949   0.0000       5.519438       150.1915 
 1950   0.0000       5.524139       150.3195 
 1951   0.0000       5.537386       150.6799 
 1952   0.0000       5.546650       150.9320 
 1953   0.0000       5.557509       151.2275 
 1954   0.0000       5.567048       151.4871 
 1955   0.0000       5.593599       152.2096 
 1956   0.0000       5.610729       152.6757 
 1957   0.0000       5.624652       153.0546 
 1958   0.0000       5.632640       153.2719 
 1959   0.0000       5.634801       153.3307 
 1960   0.0000       5.648124       153.6933 
 1961   0.0000       5.667639       154.2243 
 1962   0.0000       5.671914       154.3406 
 1963   0.0000       5.673672       154.3885 
 1964   0.0000       5.676084       154.4541 
 1965   0.0000       5.678992       154.5332 
 1966   0.0000       5.680233       154.5670 
 1967   0.0000       5.699325       155.0865 
 1968   0.0000       5.709967       155.3761 
 1969   0.0000       5.722099       155.7062 
 1970   0.0000       5.728579       155.8826 
 1971   0.0000       5.731345       155.9578 
 1972   0.0000       5.748797       156.4327 
 1973   0.0000       5.762378       156.8023 
 1974   0.0000       5.764491       156.8598 
 1975   0.0000       5.766010       156.9011 
 1976   0.0000       5.769828       157.0050 
 1977   0.0000       5.780518       157.2959 
 1978   0.0000       5.783328       157.3724 
 1979   0.0000       5.796617       157.7340 
 1980   0.0000       5.805100       157.9648 
 1981   0.0000       5.807145       158.0204 
 1982   0.0000       5.814710       158.2263 
 1983   0.0000       5.827464       158.5733 
 1984   0.0000       5.843897       159.0205 
 1985   0.0000       5.854528       159.3098 
 1986   0.0000       5.859397       159.4423 
 1987   0.0000       5.872456       159.7977 
 1988   0.0000       5.877828       159.9438 
 1989   0.0000       5.880955       160.0289 
 1990   0.0000       5.894582       160.3997 
 1991   0.0000       5.930324       161.3723 
 1992   0.0000       5.934846       161.4954 
 1993   0.0000       5.952389       161.9727 
 1994   0.0000       5.958319       162.1341 
 1995   0.0000       5.968568       162.4130 
 1996   0.0000       5.970942       162.4776 
 1997   0.0000       5.983685       162.8244 
 1998   0.0000       5.988837       162.9645 
 1999   0.0000       5.994211       163.1108 
 2000   0.0000       5.996918       163.1844 
 2001   0.0000       6.003670       163.3682 
 2002   0.0000       6.004796       163.3988 
 2003   0.0000       6.007906       163.4834 
 2004   0.0000       6.010918       163.5654 
 2005   0.0000       6.017915       163.7558 
 2006   0.0000       6.026849       163.9989 
 2007   0.0000       6.031022       164.1125 
 2008   0.0000       6.034235       164.1999 
 2009   0.0000       6.036987       164.2748 
 2010   0.0000       6.042062       164.4129 
 2011   0.0000       6.048144       164.5784 
 2012   0.0000       6.050548       164.6438 
 2013   0.0000       6.051189       164.6612 
 2014   0.0000       6.054759       164.7584 
 2015   0.0000       6.060397       164.9118 
 2016   0.0000       6.062152       164.9596 
 2017   0.0000       6.065872       165.0608 
 2018   0.0000       6.068178       165.1235 
 2019   0.0000       6.071488       165.2136 
 2020   0.0000       6.078865       165.4143 
 2021   0.0000       6.079958       165.4441 
 2022   0.0000       6.083845       165.5498 
 2023   0.0000       6.089510       165.7040 
 2024   0.0000       6.090991       165.7443 
 2025   0.0000       6.093653       165.8167 
 2026   0.0000       6.098698       165.9540 
 2027   0.0000       6.109200       166.2398 
 2028   0.0000       6.111029       166.2895 
 2029   0.0000       6.114204       166.3759 
 2030   0.0000       6.117711       166.4714 
 2031   0.0000       6.121149       166.5649 
 2032   0.0000       6.135118       166.9450 
 2033   0.0000       6.139448       167.0629 
 2034   0.0000       6.146713       167.2606 
 2035   0.0000       6.149509       167.3366 
 2036   0.0000       6.155134       167.4897 
 2037   0.0000       6.156158       167.5176 
 2038   0.0000       6.161354       167.6590 
 2039   0.0000       6.169358       167.8768 
 2040   0.0000       6.181539       168.2082 
 2041   0.0000       6.190687       168.4571 
 2042   0.0000       6.195216       168.5804 
 2043   0.0000       6.206133       168.8775 
 2044   0.0000       6.211699       169.0289 
 2045   0.0000       6.233561       169.6238 
 2046   0.0000       6.243718       169.9002 
 2047   0.0000       6.256683       170.2530 
 2048   0.0000       6.257261       170.2687 
 2049   0.0000       6.261341       170.3797 
 2050   0.0000       6.279674       170.8786 
 2051   0.0000       6.285315       171.0321 
 2052   0.0000       6.291240       171.1933 
 2053   0.0000       6.295607       171.3122 
 2054   0.0000       6.310121       171.7071 
 2055   0.0000       6.313782       171.8067 
 2056   0.0000       6.315825       171.8623 
 2057   0.0000       6.320074       171.9780 
 2058   0.0000       6.328039       172.1947 
 2059   0.0000       6.329635       172.2381 
 2060   0.0000       6.333649       172.3474 
 2061   0.0000       6.337739       172.4586 
 2062   0.0000       6.350544       172.8071 
 2063   0.0000       6.360882       173.0884 
 2064   0.0000       6.375344       173.4819 
 2065   0.0000       6.375491       173.4859 
 2066   0.0000       6.395472       174.0296 
 2067   0.0000       6.400117       174.1560 
 2068   0.0000       6.400583       174.1687 
 2069   0.0000       6.409438       174.4097 
 2070   0.0000       6.414644       174.5513 
 2071   0.0000       6.426469       174.8731 
 2072   0.0000       6.436781       175.1537 
 2073   0.0000       6.441376       175.2788 
 2074   0.0000       6.449563       175.5015 
 2075   0.0000       6.454958       175.6483 
 2076   0.0000       6.458464       175.7437 
 2077   0.0000       6.461469       175.8255 
 2078   0.0000       6.466499       175.9624 
 2079   0.0000       6.483392       176.4221 
 2080   0.0000       6.487115       176.5234 
 2081   0.0000       6.499639       176.8642 
 2082   0.0000       6.502794       176.9500 
 2083   0.0000       6.507435       177.0763 
 2084   0.0000       6.508264       177.0989 
 2085   0.0000       6.521594       177.4616 
 2086   0.0000       6.532906       177.7694 
 2087   0.0000       6.542319       178.0255 
 2088   0.0000       6.545254       178.1054 
 2089   0.0000       6.548779       178.2013 
 2090   0.0000       6.551387       178.2723 
 2091   0.0000       6.552680       178.3075 
 2092   0.0000       6.555307       178.3790 
 2093   0.0000       6.557880       178.4490 
 2094   0.0000       6.559815       178.5016 
 2095   0.0000       6.568415       178.7357 
 2096   0.0000       6.571040       178.8071 
 2097   0.0000       6.573210       178.8661 
 2098   0.0000       6.574555       178.9027 
 2099   0.0000       6.579394       179.0344 
 2100   0.0000       6.581828       179.1007 
 2101   0.0000       6.584877       179.1836 
 2102   0.0000       6.588269       179.2759 
 2103   0.0000       6.591314       179.3588 
 2104   0.0000       6.592869       179.4011 
 2105   0.0000       6.594181       179.4368 
 2106   0.0000       6.595509       179.4729 
 2107   0.0000       6.596189       179.4914 
 2108   0.0000       6.600557       179.6103 
 2109   0.0000       6.602311       179.6580 
 2110   0.0000       6.606433       179.7702 
 2111   0.0000       6.609364       179.8499 
 2112   0.0000       6.612491       179.9350 
 2113   0.0000       6.613744       179.9691 
 2114   0.0000       6.617462       180.0703 
 2115   0.0000       6.622495       180.2073 
 2116   0.0000       6.625242       180.2820 
 2117   0.0000       6.627977       180.3564 
 2118   0.0000       6.629211       180.3900 
 2119   0.0000       6.631732       180.4586 
 2120   0.0000       6.633438       180.5050 
 2121   0.0000       6.636186       180.5798 
 2122   0.0000       6.640304       180.6919 
 2123   0.0000       6.642835       180.7607 
 2124   0.0000       6.644756       180.8130 
 2125   0.0000       6.647016       180.8745 
 2126   0.0000       6.648346       180.9107 
 2127   0.0000       6.650243       180.9623 
 2128   0.0000       6.651460       180.9954 
 2129   0.0000       6.653089       181.0397 
 2130   0.0000       6.656255       181.1259 
 2131   0.0000       6.659505       181.2143 
 2132   0.0000       6.659972       181.2270 
 2133   0.0000       6.662746       181.3025 
 2134   0.0000       6.666349       181.4006 
 2135   0.0000       6.668899       181.4700 
 2136   0.0000       6.669690       181.4915 
 2137   0.0000       6.674028       181.6095 
 2138   0.0000       6.675259       181.6430 
 2139   0.0000       6.677222       181.6964 
 2140   0.0000       6.680497       181.7856 
 2141   0.0000       6.681941       181.8248 
 2142   0.0000       6.683588       181.8697 
 2143   0.0000       6.686790       181.9568 
 2144   0.0000       6.689901       182.0415 
 2145   0.0000       6.692007       182.0988 
 2146   0.0000       6.693344       182.1352 
 2147   0.0000       6.694034       182.1539 
 2148   0.0000       6.695292       182.1882 
 2149   0.0000       6.698256       182.2688 
 2150   0.0000       6.700738       182.3364 
 2151   0.0000       6.705042       182.4535 
 2152   0.0000       6.707738       182.5268 
 2153   0.0000       6.710131       182.5920 
 2154   0.0000       6.711338       182.6248 
 2155   0.0000       6.712608       182.6593 
 2156   0.0000       6.713607       182.6865 
 2157   0.0000       6.714526       182.7115 
 2158   0.0000       6.715689       182.7432 
 2159   0.0000       6.717946       182.8046 
 2160   0.0000       6.720984       182.8873 
 2161   0.0000       6.723842       182.9651 
 2162   0.0000       6.724604       182.9858 
 2163   0.0000       6.726193       183.0290 
 2164   0.0000       6.728217       183.0841 
 2165   0.0000       6.729530       183.1198 
 2166   0.0000       6.730769       183.1535 
 2167   0.0000       6.733196       183.2196 
 2168   0.0000       6.734060       183.2431 
 2169   0.0000       6.735573       183.2843 
 2170   0.0000       6.742394       183.4699 
 2171   0.0000       6.743979       183.5130 
 2172   0.0000       6.746081       183.5702 
 2173   0.0000       6.747065       183.5970 
 2174   0.0000       6.751824       183.7265 
 2175   0.0000       6.754267       183.7930 
 2176   0.0000       6.755119       183.8161 
 2177   0.0000       6.758739       183.9146 
 2178   0.0000       6.760594       183.9651 
 2179   0.0000       6.761409       183.9873 
 2180   0.0000       6.762650       184.0211 
 2181   0.0000       6.764884       184.0818 
 2182   0.0000       6.766268       184.1195 
 2183   0.0000       6.768305       184.1749 
 2184   0.0000       6.772692       184.2943 
 2185   0.0000       6.774975       184.3564 
 2186   0.0000       6.777124       184.4149 
 2187   0.0000       6.780752       184.5136 
 2188   0.0000       6.780795       184.5148 
 2189   0.0000       6.782419       184.5590 
 2190   0.0000       6.788278       184.7184 
 2191   0.0000       6.791827       184.8150 
 2192   0.0000       6.793273       184.8544 
 2193   0.0000       6.795160       184.9057 
 2194   0.0000       6.797537       184.9704 
 2195   0.0000       6.798934       185.0084 
 2196   0.0000       6.803416       185.1304 
 2197   0.0000       6.805094       185.1760 
 2198   0.0000       6.806391       185.2113 
 2199   0.0000       6.808159       185.2594 
 2200   0.0000       6.809991       185.3093 
 2201   0.0000       6.810879       185.3335 
 2202   0.0000       6.816223       185.4789 
 2203   0.0000       6.817395       185.5107 
 2204   0.0000       6.824225       185.6966 
 2205   0.0000       6.826394       185.7556 
 2206   0.0000       6.826939       185.7705 
 2207   0.0000       6.830138       185.8575 
 2208   0.0000       6.831199       185.8864 
 2209   0.0000       6.834510       185.9765 
 2210   0.0000       6.836646       186.0346 
 2211   0.0000       6.839769       186.1196 
 2212   0.0000       6.842180       186.1852 
 2213   0.0000       6.845616       186.2787 
 2214   0.0000       6.849451       186.3830 
 2215   0.0000       6.854143       186.5107 
 2216   0.0000       6.858355       186.6253 
 2217   0.0000       6.861235       186.7037 
 2218   0.0000       6.865263       186.8133 
 2219   0.0000       6.869334       186.9241 
 2220   0.0000       6.871164       186.9739 
 2221   0.0000       6.872944       187.0223 
 2222   0.0000       6.874446       187.0632 
 2223   0.0000       6.877653       187.1505 
 2224   0.0000       6.878068       187.1617 
 2225   0.0000       6.882929       187.2940 
 2226   0.0000       6.887235       187.4112 
 2227   0.0000       6.892103       187.5437 
 2228   0.0000       6.894845       187.6183 
 2229   0.0000       6.899060       187.7330 
 2230   0.0000       6.901855       187.8090 
 2231   0.0000       6.902897       187.8374 
 2232   0.0000       6.906297       187.9299 
 2233   0.0000       6.912959       188.1112 
 2234   0.0000       6.916342       188.2032 
 2235   0.0000       6.920254       188.3097 
 2236   0.0000       6.924079       188.4138 
 2237   0.0000       6.926244       188.4727 
 2238   0.0000       6.927960       188.5194 
 2239   0.0000       6.932521       188.6435 
 2240   0.0000       6.935658       188.7289 
 2241   0.0000       6.939336       188.8289 
 2242   0.0000       6.942528       188.9158 
 2243   0.0000       6.946291       189.0182 
 2244   0.0000       6.953712       189.2201 
 2245   0.0000       6.959130       189.3675 
 2246   0.0000       6.959762       189.3848 
 2247   0.0000       6.966184       189.5595 
 2248   0.0000       6.977476       189.8668 
 2249   0.0000       6.981283       189.9704 
 2250   0.0000       6.983175       190.0219 
 2251   0.0000       6.986776       190.1199 
 2252   0.0000       6.992436       190.2739 
 2253   0.0000       6.998088       190.4277 
 2254   0.0000       7.004656       190.6064 
 2255   0.0000       7.008034       190.6983 
 2256   0.0000       7.010386       190.7623 
 2257   0.0000       7.015523       190.9021 
 2258   0.0000       7.018959       190.9956 
 2259   0.0000       7.023013       191.1059 
 2260   0.0000       7.033875       191.4015 
 2261   0.0000       7.040976       191.5947 
 2262   0.0000       7.043198       191.6552 
 2263   0.0000       7.048129       191.7893 
 2264   0.0000       7.052434       191.9065 
 2265   0.0000       7.059070       192.0871 
 2266   0.0000       7.069579       192.3730 
 2267   0.0000       7.076888       192.5719 
 2268   0.0000       7.080186       192.6617 
 2269   0.0000       7.081477       192.6968 
 2270   0.0000       7.095408       193.0759 
 2271   0.0000       7.105734       193.3568 
 2272   0.0000       7.129038       193.9910 
 2273   0.0000       7.130283       194.0249 
 2274   0.0000       7.149369       194.5442 
 2275   0.0000       7.151496       194.6021 
 2276   0.0000       7.157307       194.7602 
 2277   0.0000       7.161602       194.8771 
 2278   0.0000       7.168017       195.0517 
 2279   0.0000       7.169787       195.0998 
 2280   0.0000       7.176145       195.2728 
 2281   0.0000       7.184797       195.5083 
 2282   0.0000       7.200981       195.9487 
 2283   0.0000       7.207105       196.1153 
 2284   0.0000       7.211379       196.2316 
 2285   0.0000       7.214229       196.3091 
 2286   0.0000       7.236328       196.9105 
 2287   0.0000       7.240621       197.0273 
 2288   0.0000       7.252302       197.3452 
 2289   0.0000       7.257080       197.4752 
 2290   0.0000       7.268099       197.7750 
 2291   0.0000       7.277244       198.0239 
 2292   0.0000       7.277477       198.0302 
 2293   0.0000       7.290530       198.3854 
 2294   0.0000       7.297206       198.5671 
 2295   0.0000       7.298571       198.6042 
 2296   0.0000       7.300984       198.6699 
 2297   0.0000       7.305083       198.7814 
 2298   0.0000       7.313003       198.9969 
 2299   0.0000       7.316074       199.0805 
 2300   0.0000       7.318717       199.1524 
 2301   0.0000       7.322936       199.2672 
 2302   0.0000       7.326366       199.3606 
 2303   0.0000       7.331750       199.5071 
 2304   0.0000       7.343182       199.8181 
 2305   0.0000       7.350103       200.0065 
 2306   0.0000       7.354243       200.1191 
 2307   0.0000       7.356484       200.1801 
 2308   0.0000       7.359748       200.2689 
 2309   0.0000       7.366131       200.4426 
 2310   0.0000       7.375651       200.7017 
 2311   0.0000       7.377650       200.7561 
 2312   0.0000       7.381240       200.8538 
 2313   0.0000       7.387961       201.0366 
 2314   0.0000       7.403637       201.4632 
 2315   0.0000       7.405275       201.5078 
 2316   0.0000       7.409082       201.6114 
 2317   0.0000       7.413285       201.7257 
 2318   0.0000       7.417444       201.8389 
 2319   0.0000       7.421359       201.9454 
 2320   0.0000       7.426643       202.0892 
 2321   0.0000       7.432731       202.2549 
 2322   0.0000       7.436793       202.3654 
 2323   0.0000       7.441859       202.5033 
 2324   0.0000       7.449591       202.7137 
 2325   0.0000       7.456559       202.9033 
 2326   0.0000       7.457320       202.9240 
 2327   0.0000       7.467553       203.2025 
 2328   0.0000       7.469805       203.2637 
 2329   0.0000       7.477957       203.4856 
 2330   0.0000       7.484998       203.6771 
 2331   0.0000       7.487458       203.7441 
 2332   0.0000       7.489816       203.8083 
 2333   0.0000       7.503471       204.1798 
 2334   0.0000       7.508411       204.3142 
 2335   0.0000       7.526503       204.8066 
 2336   0.0000       7.536014       205.0654 
 2337   0.0000       7.538851       205.1426 
 2338   0.0000       7.542969       205.2546 
 2339   0.0000       7.551482       205.4863 
 2340   0.0000       7.556163       205.6136 
 2341   0.0000       7.567436       205.9204 
 2342   0.0000       7.578057       206.2094 
 2343   0.0000       7.584437       206.3830 
 2344   0.0000       7.587730       206.4726 
 2345   0.0000       7.605717       206.9621 
 2346   0.0000       7.609620       207.0683 
 2347   0.0000       7.635597       207.7752 
 2348   0.0000       7.659069       208.4139 
 2349   0.0000       7.671712       208.7579 
 2350   0.0000       7.708436       209.7572 
 2351   0.0000       7.792220       212.0371 
 2352   0.0000       8.049507       219.0382 
 2353   0.0000       8.072487       219.6635 
 2354   0.0000       8.095669       220.2943 
 2355   0.0000       8.097646       220.3481 
 2356   0.0000       8.116016       220.8480 
 2357   0.0000       8.119189       220.9344 
 2358   0.0000       8.143656       221.6002 
 2359   0.0000       8.162921       222.1244 
 2360   0.0000       8.169010       222.2901 
 2361   0.0000       8.185953       222.7511 
 2362   0.0000       8.186759       222.7730 
 2363   0.0000       8.207724       223.3435 
 2364   0.0000       8.217704       223.6151 
 2365   0.0000       8.230423       223.9612 
 2366   0.0000       8.237940       224.1657 
 2367   0.0000       8.246654       224.4029 
 2368   0.0000       8.252792       224.5699 
 2369   0.0000       8.289713       225.5746 
 2370   0.0000       8.310576       226.1423 
 2371   0.0000       8.324344       226.5169 
 2372   0.0000       8.329681       226.6621 
 2373   0.0000       8.332372       226.7354 
 2374   0.0000       8.334919       226.8047 
 2375   0.0000       8.359563       227.4753 
 2376   0.0000       8.361388       227.5249 
 2377   0.0000       8.389184       228.2813 
 2378   0.0000       8.436534       229.5698 
 2379   0.0000       8.445351       229.8097 
 2380   0.0000       8.538349       232.3403 
 2381   0.0000      12.912185       351.3584 
 2382   0.0000      12.965345       352.8050 
 2383   0.0000      13.252048       360.6066 
 2384   0.0000      13.257227       360.7475 
 2385   0.0000      13.347088       363.1927 
 2386   0.0000      13.379079       364.0632 
 2387   0.0000      13.599224       370.0537 
 2388   0.0000      13.616134       370.5138 
 2389   0.0000      13.692259       372.5853 
 2390   0.0000      13.751327       374.1926 
 2391   0.0000      13.771235       374.7344 
 2392   0.0000      13.857118       377.0714 
 2393   0.0000      14.046555       382.2262 
 2394   0.0000      14.107114       383.8741 
 2395   0.0000      14.136471       384.6729 
 2396   0.0000      14.182592       385.9279 
 2397   0.0000      14.236611       387.3979 
 2398   0.0000      14.322939       389.7470 
 2399   0.0000      14.428169       392.6104 
 2400   0.0000      14.449507       393.1911 
 2401   0.0000      14.465971       393.6391 
 2402   0.0000      14.533318       395.4717 
 2403   0.0000      14.605135       397.4259 
 2404   0.0000      14.618325       397.7848 
 2405   0.0000      14.665414       399.0662 
 2406   0.0000      14.749530       401.3551 
 2407   0.0000      14.795842       402.6153 
 2408   0.0000      14.842938       403.8969 
 2409   0.0000      15.353410       417.7875 
 2410   0.0000      15.661714       426.1769 
 2411   0.0000      16.028629       436.1612 
 2412   0.0000      16.228118       441.5895 
 2413   0.0000      16.683672       453.9858 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.024772
   1 H :    0.161613
   2 H :    0.204527
   3 C :   -0.191920
   4 H :    0.121650
   5 H :    0.126980
   6 C :   -0.302757
   7 H :    0.180785
   8 H :    0.178409
   9 C :   -0.306373
  10 H :    0.156972
  11 H :    0.241839
  12 O :   -0.469192
  13 H :    0.234259
  14 O :   -0.648559
  15 H :    0.299079
  16 O :   -0.440315
  17 H :    0.223891
  18 H :    0.205572
  19 O :   -0.565307
  20 H :    0.269290
  21 H :    0.213506
  22 O :   -0.553928
  23 H :    0.220710
  24 H :    0.318208
  25 O :   -0.537989
  26 H :    0.299229
  27 H :    0.228006
  28 O :   -0.432330
  29 H :    0.259561
  30 H :    0.200894
  31 O :   -0.671394
  32 H :    0.310502
  33 H :    0.340768
  34 O :   -0.410614
  35 H :    0.194176
  36 H :    0.256559
  37 O :   -0.496085
  38 H :    0.277623
  39 H :    0.250158
  40 O :   -0.624795
  41 H :    0.299288
  42 H :    0.315861
  43 O :   -0.634534
  44 H :    0.324120
  45 H :    0.300973
  46 O :   -0.492457
  47 H :    0.233163
  48 H :    0.257558
  49 O :   -0.603105
  50 H :    0.267640
  51 H :    0.332692
  52 O :   -0.554439
  53 H :    0.257661
  54 H :    0.314903
  55 O :   -0.579407
  56 H :    0.285420
  57 H :    0.274108
  58 O :   -0.370809
  59 H :    0.220385
  60 H :    0.238296
  61 O :   -0.655906
  62 H :    0.304142
  63 H :    0.320841
  64 O :   -0.552215
  65 H :    0.296671
  66 H :    0.297032
  67 O :   -0.641315
  68 H :    0.304330
  69 H :    0.290695
  70 O :   -0.499704
  71 H :    0.274093
  72 H :    0.241501
  73 O :   -0.549596
  74 H :    0.263564
  75 H :    0.289707
  76 O :   -0.539282
  77 H :    0.294475
  78 H :    0.283069
  79 O :   -0.445846
  80 H :    0.212172
  81 H :    0.233745
  82 O :   -0.666494
  83 H :    0.345642
  84 H :    0.359582
  85 O :   -0.486651
  86 H :    0.239933
  87 H :    0.240913
  88 O :   -0.541292
  89 H :    0.232465
  90 H :    0.272654
  91 O :   -0.583339
  92 H :    0.299105
  93 H :    0.321798
  94 O :   -0.626334
  95 H :    0.254624
  96 H :    0.329469
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.650013
   1 H :    0.188529
   2 H :    0.164458
   3 C :   -0.409268
   4 H :    0.196253
   5 H :    0.200060
   6 C :   -0.452067
   7 H :    0.157788
   8 H :    0.206195
   9 C :   -0.604819
  10 H :    0.182938
  11 H :    0.124553
  12 O :    0.319740
  13 H :   -0.013571
  14 O :    0.241143
  15 H :   -0.021268
  16 O :    0.277635
  17 H :   -0.089443
  18 H :   -0.146621
  19 O :    0.221018
  20 H :   -0.112068
  21 H :   -0.229363
  22 O :    0.282775
  23 H :   -0.137137
  24 H :   -0.110524
  25 O :    0.274275
  26 H :   -0.102971
  27 H :   -0.112680
  28 O :    0.313139
  29 H :   -0.133266
  30 H :   -0.145079
  31 O :    0.189100
  32 H :   -0.148005
  33 H :   -0.037075
  34 O :    0.321809
  35 H :   -0.152477
  36 H :   -0.092934
  37 O :    0.383718
  38 H :   -0.142822
  39 H :   -0.094242
  40 O :    0.187329
  41 H :   -0.156818
  42 H :   -0.099738
  43 O :    0.130819
  44 H :   -0.056125
  45 H :   -0.134030
  46 O :    0.247575
  47 H :   -0.147161
  48 H :   -0.106739
  49 O :    0.161964
  50 H :   -0.155676
  51 H :   -0.054876
  52 O :    0.212366
  53 H :   -0.095312
  54 H :   -0.080318
  55 O :    0.253753
  56 H :   -0.098163
  57 H :   -0.208112
  58 O :    0.347159
  59 H :   -0.087587
  60 H :   -0.062658
  61 O :    0.138287
  62 H :   -0.087655
  63 H :   -0.106966
  64 O :    0.301563
  65 H :   -0.099859
  66 H :   -0.078858
  67 O :    0.148203
  68 H :   -0.091643
  69 H :   -0.176282
  70 O :    0.264973
  71 H :   -0.083031
  72 H :   -0.149948
  73 O :    0.264465
  74 H :   -0.105998
  75 H :   -0.146787
  76 O :    0.304381
  77 H :   -0.103058
  78 H :   -0.104732
  79 O :    0.231965
  80 H :   -0.168081
  81 H :   -0.141945
  82 O :    0.192809
  83 H :   -0.073072
  84 H :   -0.045923
  85 O :    0.245087
  86 H :   -0.159995
  87 H :   -0.125700
  88 O :    0.239691
  89 H :   -0.176074
  90 H :   -0.130661
  91 O :    0.324175
  92 H :   -0.079870
  93 H :   -0.162828
  94 O :    0.145229
  95 H :   -0.195701
  96 H :   -0.111225
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.587510  s :     2.587510
      pz      :     0.936470  p :     2.524071
      px      :     0.841822
      py      :     0.745778
      dz2     :     0.205207  d :     1.054209
      dxz     :     0.251926
      dyz     :     0.221065
      dx2y2   :     0.155622
      dxy     :     0.220389
      f0      :     0.080941  f :     0.484223
      f+1     :     0.067882
      f-1     :     0.077972
      f+2     :     0.031650
      f-2     :     0.081112
      f+3     :     0.053574
      f-3     :     0.091092
  1 H s       :     0.663440  s :     0.663440
      pz      :     0.036224  p :     0.124970
      px      :     0.042065
      py      :     0.046681
      dz2     :     0.003699  d :     0.023061
      dxz     :     0.003265
      dyz     :     0.004948
      dx2y2   :     0.004853
      dxy     :     0.006295
  2 H s       :     0.659725  s :     0.659725
      pz      :     0.051240  p :     0.148415
      px      :     0.063437
      py      :     0.033738
      dz2     :     0.006822  d :     0.027403
      dxz     :     0.008695
      dyz     :     0.002280
      dx2y2   :     0.004242
      dxy     :     0.005363
  3 C s       :     2.582106  s :     2.582106
      pz      :     0.886471  p :     2.599141
      px      :     0.858634
      py      :     0.854036
      dz2     :     0.171411  d :     0.872892
      dxz     :     0.217086
      dyz     :     0.177181
      dx2y2   :     0.162362
      dxy     :     0.144852
      f0      :     0.068639  f :     0.355130
      f+1     :     0.059078
      f-1     :     0.050999
      f+2     :     0.028242
      f-2     :     0.060528
      f+3     :     0.038549
      f-3     :     0.049093
  4 H s       :     0.646489  s :     0.646489
      pz      :     0.037881  p :     0.133080
      px      :     0.037501
      py      :     0.057699
      dz2     :     0.004249  d :     0.024177
      dxz     :     0.001975
      dyz     :     0.006484
      dx2y2   :     0.005310
      dxy     :     0.006159
  5 H s       :     0.640972  s :     0.640972
      pz      :     0.042087  p :     0.134707
      px      :     0.054959
      py      :     0.037661
      dz2     :     0.004491  d :     0.024260
      dxz     :     0.006040
      dyz     :     0.002141
      dx2y2   :     0.005591
      dxy     :     0.005996
  6 C s       :     2.575453  s :     2.575453
      pz      :     0.852836  p :     2.614611
      px      :     0.883552
      py      :     0.878222
      dz2     :     0.202218  d :     0.901486
      dxz     :     0.214930
      dyz     :     0.092823
      dx2y2   :     0.207603
      dxy     :     0.183911
      f0      :     0.049556  f :     0.360518
      f+1     :     0.064921
      f-1     :     0.027229
      f+2     :     0.030243
      f-2     :     0.067405
      f+3     :     0.061261
      f-3     :     0.059902
  7 H s       :     0.650787  s :     0.650787
      pz      :     0.044007  p :     0.161240
      px      :     0.046721
      py      :     0.070511
      dz2     :     0.002766  d :     0.030185
      dxz     :     0.002186
      dyz     :     0.007682
      dx2y2   :     0.008637
      dxy     :     0.008914
  8 H s       :     0.637565  s :     0.637565
      pz      :     0.061036  p :     0.132963
      px      :     0.039069
      py      :     0.032857
      dz2     :     0.008071  d :     0.023277
      dxz     :     0.007100
      dyz     :     0.005216
      dx2y2   :     0.001024
      dxy     :     0.001865
  9 C s       :     2.588527  s :     2.588527
      pz      :     0.888221  p :     2.524469
      px      :     0.885628
      py      :     0.750620
      dz2     :     0.202987  d :     1.023743
      dxz     :     0.164633
      dyz     :     0.188253
      dx2y2   :     0.199118
      dxy     :     0.268752
      f0      :     0.067235  f :     0.468080
      f+1     :     0.051028
      f-1     :     0.044123
      f+2     :     0.045323
      f-2     :     0.076209
      f+3     :     0.062012
      f-3     :     0.122149
 10 H s       :     0.670785  s :     0.670785
      pz      :     0.059191  p :     0.124146
      px      :     0.038067
      py      :     0.026888
      dz2     :     0.007064  d :     0.022131
      dxz     :     0.006836
      dyz     :     0.005101
      dx2y2   :     0.001456
      dxy     :     0.001674
 11 H s       :     0.685676  s :     0.685676
      pz      :     0.048201  p :     0.159616
      px      :     0.061364
      py      :     0.050051
      dz2     :     0.004482  d :     0.030156
      dxz     :     0.006768
      dyz     :     0.003868
      dx2y2   :     0.007226
      dxy     :     0.007812
 12 O s       :     3.112202  s :     3.112202
      pz      :     1.391808  p :     4.170981
      px      :     1.401192
      py      :     1.377981
      dz2     :     0.030225  d :     0.321909
      dxz     :     0.050400
      dyz     :     0.086252
      dx2y2   :     0.082993
      dxy     :     0.072039
      f0      :     0.008373  f :     0.075168
      f+1     :     0.005551
      f-1     :     0.009387
      f+2     :     0.011274
      f-2     :     0.009003
      f+3     :     0.012831
      f-3     :     0.018748
 13 H s       :     0.574682  s :     0.574682
      pz      :     0.141512  p :     0.344848
      px      :     0.123660
      py      :     0.079676
      dz2     :     0.028815  d :     0.094041
      dxz     :     0.025494
      dyz     :     0.015303
      dx2y2   :     0.011781
      dxy     :     0.012648
 14 O s       :     3.147447  s :     3.147447
      pz      :     1.552925  p :     4.221460
      px      :     1.424434
      py      :     1.244102
      dz2     :     0.040103  d :     0.321713
      dxz     :     0.034235
      dyz     :     0.058071
      dx2y2   :     0.096309
      dxy     :     0.092995
      f0      :     0.007963  f :     0.068237
      f+1     :     0.003841
      f-1     :     0.005881
      f+2     :     0.001914
      f-2     :     0.013915
      f+3     :     0.012208
      f-3     :     0.022515
 15 H s       :     0.555267  s :     0.555267
      pz      :     0.097555  p :     0.374847
      px      :     0.114950
      py      :     0.162343
      dz2     :     0.011242  d :     0.091154
      dxz     :     0.010941
      dyz     :     0.020213
      dx2y2   :     0.022706
      dxy     :     0.026052
 16 O s       :     3.168947  s :     3.168947
      pz      :     1.494824  p :     4.426327
      px      :     1.513566
      py      :     1.417938
      dz2     :     0.015926  d :     0.107955
      dxz     :     0.026590
      dyz     :     0.027125
      dx2y2   :     0.012930
      dxy     :     0.025383
      f0      :     0.000506  f :     0.019136
      f+1     :     0.003993
      f-1     :     0.003406
      f+2     :     0.003798
      f-2     :     0.002173
      f+3     :     0.001793
      f-3     :     0.003468
 17 H s       :     0.617236  s :     0.617236
      pz      :     0.143373  p :     0.379398
      px      :     0.094510
      py      :     0.141515
      dz2     :     0.026615  d :     0.092809
      dxz     :     0.013945
      dyz     :     0.023027
      dx2y2   :     0.012513
      dxy     :     0.016710
 18 H s       :     0.628566  s :     0.628566
      pz      :     0.107832  p :     0.414676
      px      :     0.166320
      py      :     0.140524
      dz2     :     0.010927  d :     0.103379
      dxz     :     0.017887
      dyz     :     0.015332
      dx2y2   :     0.033471
      dxy     :     0.025763
 19 O s       :     3.185530  s :     3.185530
      pz      :     1.524742  p :     4.431898
      px      :     1.562985
      py      :     1.344172
      dz2     :     0.009099  d :     0.140639
      dxz     :     0.026995
      dyz     :     0.050690
      dx2y2   :     0.024137
      dxy     :     0.029719
      f0      :     0.002968  f :     0.020915
      f+1     :     0.001134
      f-1     :     0.002420
      f+2     :     0.005123
      f-2     :     0.005252
      f+3     :     0.001643
      f-3     :     0.002376
 20 H s       :     0.583985  s :     0.583985
      pz      :     0.122630  p :     0.436758
      px      :     0.155407
      py      :     0.158721
      dz2     :     0.014631  d :     0.091326
      dxz     :     0.014010
      dyz     :     0.020768
      dx2y2   :     0.022135
      dxy     :     0.019782
 21 H s       :     0.594903  s :     0.594903
      pz      :     0.174315  p :     0.529052
      px      :     0.110426
      py      :     0.244311
      dz2     :     0.021880  d :     0.105408
      dxz     :     0.011702
      dyz     :     0.029164
      dx2y2   :     0.018483
      dxy     :     0.024179
 22 O s       :     3.174989  s :     3.174989
      pz      :     1.435522  p :     4.423542
      px      :     1.508969
      py      :     1.479051
      dz2     :     0.032549  d :     0.100102
      dxz     :     0.003899
      dyz     :     0.026372
      dx2y2   :     0.008770
      dxy     :     0.028511
      f0      :     0.003152  f :     0.018592
      f+1     :     0.002740
      f-1     :     0.005288
      f+2     :     0.001185
      f-2     :     0.001017
      f+3     :     0.001460
      f-3     :     0.003749
 23 H s       :     0.628512  s :     0.628512
      pz      :     0.189309  p :     0.404787
      px      :     0.104515
      py      :     0.110963
      dz2     :     0.036106  d :     0.103839
      dxz     :     0.027752
      dyz     :     0.028573
      dx2y2   :     0.005007
      dxy     :     0.006401
 24 H s       :     0.603887  s :     0.603887
      pz      :     0.082299  p :     0.411462
      px      :     0.170921
      py      :     0.158243
      dz2     :     0.010032  d :     0.095174
      dxz     :     0.014939
      dyz     :     0.012381
      dx2y2   :     0.032917
      dxy     :     0.024906
 25 O s       :     3.187832  s :     3.187832
      pz      :     1.537767  p :     4.401700
      px      :     1.461861
      py      :     1.402072
      dz2     :     0.015121  d :     0.113210
      dxz     :     0.022146
      dyz     :     0.017513
      dx2y2   :     0.019723
      dxy     :     0.038707
      f0      :     0.000881  f :     0.022983
      f+1     :     0.003672
      f-1     :     0.002973
      f+2     :     0.003380
      f-2     :     0.003642
      f+3     :     0.003003
      f-3     :     0.005431
 26 H s       :     0.615275  s :     0.615275
      pz      :     0.101408  p :     0.390217
      px      :     0.181254
      py      :     0.107555
      dz2     :     0.009383  d :     0.097479
      dxz     :     0.022476
      dyz     :     0.009663
      dx2y2   :     0.031787
      dxy     :     0.024169
 27 H s       :     0.621058  s :     0.621058
      pz      :     0.134699  p :     0.390776
      px      :     0.111496
      py      :     0.144581
      dz2     :     0.024831  d :     0.100846
      dxz     :     0.014339
      dyz     :     0.022707
      dx2y2   :     0.016888
      dxy     :     0.022082
 28 O s       :     3.156155  s :     3.156155
      pz      :     1.393126  p :     4.383298
      px      :     1.355573
      py      :     1.634599
      dz2     :     0.051621  d :     0.124256
      dxz     :     0.032664
      dyz     :     0.005396
      dx2y2   :     0.031381
      dxy     :     0.003194
      f0      :     0.006671  f :     0.023152
      f+1     :     0.009742
      f-1     :     0.000536
      f+2     :     0.001267
      f-2     :     0.000253
      f+3     :     0.003668
      f-3     :     0.001015
 29 H s       :     0.606868  s :     0.606868
      pz      :     0.096866  p :     0.423312
      px      :     0.212229
      py      :     0.114217
      dz2     :     0.008991  d :     0.103086
      dxz     :     0.032404
      dyz     :     0.000093
      dx2y2   :     0.025004
      dxy     :     0.036595
 30 H s       :     0.626203  s :     0.626203
      pz      :     0.200600  p :     0.414723
      px      :     0.090240
      py      :     0.123882
      dz2     :     0.036466  d :     0.104153
      dxz     :     0.025780
      dyz     :     0.035155
      dx2y2   :     0.003388
      dxy     :     0.003364
 31 O s       :     3.224077  s :     3.224077
      pz      :     1.664434  p :     4.492761
      px      :     1.340835
      py      :     1.487492
      dz2     :     0.023166  d :     0.076602
      dxz     :     0.001411
      dyz     :     0.002252
      dx2y2   :     0.023554
      dxy     :     0.026219
      f0      :     0.001704  f :     0.017460
      f+1     :     0.001977
      f-1     :     0.001584
      f+2     :     0.000111
      f-2     :     0.000103
      f+3     :     0.006911
      f-3     :     0.005069
 32 H s       :     0.600092  s :     0.600092
      pz      :     0.117247  p :     0.446086
      px      :     0.207153
      py      :     0.121686
      dz2     :     0.008360  d :     0.101826
      dxz     :     0.034177
      dyz     :     0.003029
      dx2y2   :     0.022952
      dxy     :     0.033309
 33 H s       :     0.603097  s :     0.603097
      pz      :     0.101758  p :     0.344346
      px      :     0.081111
      py      :     0.161478
      dz2     :     0.007850  d :     0.089632
      dxz     :     0.006629
      dyz     :     0.024418
      dx2y2   :     0.029280
      dxy     :     0.021455
 34 O s       :     3.178797  s :     3.178797
      pz      :     1.415325  p :     4.398061
      px      :     1.452604
      py      :     1.530132
      dz2     :     0.027713  d :     0.080035
      dxz     :     0.021824
      dyz     :     0.002720
      dx2y2   :     0.008392
      dxy     :     0.019386
      f0      :     0.006889  f :     0.021298
      f+1     :     0.004924
      f-1     :     0.001957
      f+2     :     0.001265
      f-2     :     0.001433
      f+3     :     0.002695
      f-3     :     0.002134
 35 H s       :     0.627527  s :     0.627527
      pz      :     0.183185  p :     0.413408
      px      :     0.111825
      py      :     0.118397
      dz2     :     0.038134  d :     0.111542
      dxz     :     0.032246
      dyz     :     0.035121
      dx2y2   :     0.002598
      dxy     :     0.003442
 36 H s       :     0.610779  s :     0.610779
      pz      :     0.101729  p :     0.380253
      px      :     0.135588
      py      :     0.142937
      dz2     :     0.007862  d :     0.101902
      dxz     :     0.018666
      dyz     :     0.016404
      dx2y2   :     0.035495
      dxy     :     0.023475
 37 O s       :     3.138300  s :     3.138300
      pz      :     1.565112  p :     4.360895
      px      :     1.481167
      py      :     1.314615
      dz2     :     0.012079  d :     0.098003
      dxz     :     0.005280
      dyz     :     0.026489
      dx2y2   :     0.014598
      dxy     :     0.039557
      f0      :     0.001562  f :     0.019083
      f+1     :     0.001469
      f-1     :     0.001864
      f+2     :     0.004275
      f-2     :     0.003214
      f+3     :     0.001987
      f-3     :     0.004712
 38 H s       :     0.626307  s :     0.626307
      pz      :     0.127694  p :     0.405768
      px      :     0.161150
      py      :     0.116923
      dz2     :     0.011528  d :     0.110746
      dxz     :     0.022094
      dyz     :     0.017951
      dx2y2   :     0.036238
      dxy     :     0.022936
 39 H s       :     0.619112  s :     0.619112
      pz      :     0.137378  p :     0.373934
      px      :     0.098026
      py      :     0.138531
      dz2     :     0.021832  d :     0.101195
      dxz     :     0.008811
      dyz     :     0.028561
      dx2y2   :     0.017640
      dxy     :     0.024350
 40 O s       :     3.190854  s :     3.190854
      pz      :     1.376760  p :     4.527789
      px      :     1.589203
      py      :     1.561826
      dz2     :     0.008708  d :     0.077789
      dxz     :     0.022025
      dyz     :     0.030221
      dx2y2   :     0.006384
      dxy     :     0.010451
      f0      :     0.002059  f :     0.016238
      f+1     :     0.001405
      f-1     :     0.003361
      f+2     :     0.003478
      f-2     :     0.004131
      f+3     :     0.000573
      f-3     :     0.001231
 41 H s       :     0.609240  s :     0.609240
      pz      :     0.154866  p :     0.446446
      px      :     0.123679
      py      :     0.167901
      dz2     :     0.025429  d :     0.101133
      dxz     :     0.017424
      dyz     :     0.025385
      dx2y2   :     0.015970
      dxy     :     0.016924
 42 H s       :     0.621369  s :     0.621369
      pz      :     0.127466  p :     0.378263
      px      :     0.134998
      py      :     0.115799
      dz2     :     0.026742  d :     0.100105
      dxz     :     0.022539
      dyz     :     0.022398
      dx2y2   :     0.014498
      dxy     :     0.013929
 43 O s       :     3.230260  s :     3.230260
      pz      :     1.389379  p :     4.559655
      px      :     1.579467
      py      :     1.590809
      dz2     :     0.008334  d :     0.063842
      dxz     :     0.014829
      dyz     :     0.027765
      dx2y2   :     0.004181
      dxy     :     0.008733
      f0      :     0.001921  f :     0.015424
      f+1     :     0.000443
      f-1     :     0.004269
      f+2     :     0.002123
      f-2     :     0.004594
      f+3     :     0.000875
      f-3     :     0.001199
 44 H s       :     0.617532  s :     0.617532
      pz      :     0.101460  p :     0.348638
      px      :     0.126861
      py      :     0.120317
      dz2     :     0.019767  d :     0.089955
      dxz     :     0.017327
      dyz     :     0.017614
      dx2y2   :     0.018269
      dxy     :     0.016978
 45 H s       :     0.620113  s :     0.620113
      pz      :     0.162574  p :     0.418686
      px      :     0.102697
      py      :     0.153415
      dz2     :     0.027223  d :     0.095230
      dxz     :     0.020239
      dyz     :     0.026341
      dx2y2   :     0.010321
      dxy     :     0.011107
 46 O s       :     3.198640  s :     3.198640
      pz      :     1.634844  p :     4.458431
      px      :     1.337040
      py      :     1.486547
      dz2     :     0.015542  d :     0.076761
      dxz     :     0.005885
      dyz     :     0.007330
      dx2y2   :     0.033466
      dxy     :     0.014539
      f0      :     0.001539  f :     0.018593
      f+1     :     0.002303
      f-1     :     0.001317
      f+2     :     0.001205
      f-2     :     0.000799
      f+3     :     0.006730
      f-3     :     0.004700
 47 H s       :     0.632483  s :     0.632483
      pz      :     0.128830  p :     0.405572
      px      :     0.095679
      py      :     0.181063
      dz2     :     0.013711  d :     0.109106
      dxz     :     0.006765
      dyz     :     0.032043
      dx2y2   :     0.032314
      dxy     :     0.024273
 48 H s       :     0.611441  s :     0.611441
      pz      :     0.111080  p :     0.399676
      px      :     0.187429
      py      :     0.101167
      dz2     :     0.008078  d :     0.095622
      dxz     :     0.032964
      dyz     :     0.001292
      dx2y2   :     0.022167
      dxy     :     0.031121
 49 O s       :     3.221858  s :     3.221858
      pz      :     1.292598  p :     4.528133
      px      :     1.559580
      py      :     1.675955
      dz2     :     0.017708  d :     0.071505
      dxz     :     0.038462
      dyz     :     0.006063
      dx2y2   :     0.005498
      dxy     :     0.003774
      f0      :     0.001397  f :     0.016541
      f+1     :     0.006978
      f-1     :     0.001568
      f+2     :     0.003560
      f-2     :     0.002125
      f+3     :     0.000432
      f-3     :     0.000481
 50 H s       :     0.614114  s :     0.614114
      pz      :     0.141026  p :     0.442683
      px      :     0.181169
      py      :     0.120488
      dz2     :     0.022662  d :     0.098879
      dxz     :     0.024182
      dyz     :     0.018554
      dx2y2   :     0.016022
      dxy     :     0.017459
 51 H s       :     0.611517  s :     0.611517
      pz      :     0.129684  p :     0.352274
      px      :     0.116926
      py      :     0.105664
      dz2     :     0.024704  d :     0.091086
      dxz     :     0.028196
      dyz     :     0.025134
      dx2y2   :     0.006233
      dxy     :     0.006819
 52 O s       :     3.216215  s :     3.216215
      pz      :     1.320750  p :     4.487373
      px      :     1.578864
      py      :     1.587759
      dz2     :     0.011985  d :     0.065740
      dxz     :     0.023864
      dyz     :     0.014439
      dx2y2   :     0.010161
      dxy     :     0.005291
      f0      :     0.001607  f :     0.018306
      f+1     :     0.005583
      f-1     :     0.002289
      f+2     :     0.001814
      f-2     :     0.004967
      f+3     :     0.000952
      f-3     :     0.001095
 53 H s       :     0.619515  s :     0.619515
      pz      :     0.126353  p :     0.375784
      px      :     0.137341
      py      :     0.112090
      dz2     :     0.026017  d :     0.100013
      dxz     :     0.026973
      dyz     :     0.024101
      dx2y2   :     0.012003
      dxy     :     0.010918
 54 H s       :     0.607963  s :     0.607963
      pz      :     0.108161  p :     0.373665
      px      :     0.130659
      py      :     0.134845
      dz2     :     0.023162  d :     0.098690
      dxz     :     0.020397
      dyz     :     0.019409
      dx2y2   :     0.019542
      dxy     :     0.016180
 55 O s       :     3.165076  s :     3.165076
      pz      :     1.445100  p :     4.485375
      px      :     1.539242
      py      :     1.501033
      dz2     :     0.006058  d :     0.081331
      dxz     :     0.027463
      dyz     :     0.022737
      dx2y2   :     0.020145
      dxy     :     0.004928
      f0      :     0.002531  f :     0.014465
      f+1     :     0.002541
      f-1     :     0.000673
      f+2     :     0.005098
      f-2     :     0.000836
      f+3     :     0.000960
      f-3     :     0.001826
 56 H s       :     0.627391  s :     0.627391
      pz      :     0.116330  p :     0.372532
      px      :     0.097367
      py      :     0.158835
      dz2     :     0.022295  d :     0.098240
      dxz     :     0.012133
      dyz     :     0.024729
      dx2y2   :     0.019492
      dxy     :     0.019590
 57 H s       :     0.618498  s :     0.618498
      pz      :     0.189958  p :     0.482993
      px      :     0.194558
      py      :     0.098478
      dz2     :     0.030029  d :     0.106621
      dxz     :     0.026405
      dyz     :     0.016920
      dx2y2   :     0.017288
      dxy     :     0.015979
 58 O s       :     3.163033  s :     3.163033
      pz      :     1.341044  p :     4.345890
      px      :     1.621934
      py      :     1.382912
      dz2     :     0.030663  d :     0.118640
      dxz     :     0.011767
      dyz     :     0.028185
      dx2y2   :     0.038759
      dxy     :     0.009266
      f0      :     0.008208  f :     0.025278
      f+1     :     0.002704
      f-1     :     0.001501
      f+2     :     0.005382
      f-2     :     0.001471
      f+3     :     0.002894
      f-3     :     0.003118
 59 H s       :     0.624466  s :     0.624466
      pz      :     0.081945  p :     0.364102
      px      :     0.120510
      py      :     0.161647
      dz2     :     0.014553  d :     0.099019
      dxz     :     0.006384
      dyz     :     0.021523
      dx2y2   :     0.027351
      dxy     :     0.029207
 60 H s       :     0.616115  s :     0.616115
      pz      :     0.162127  p :     0.351065
      px      :     0.109739
      py      :     0.079199
      dz2     :     0.033352  d :     0.095477
      dxz     :     0.033055
      dyz     :     0.025955
      dx2y2   :     0.001842
      dxy     :     0.001274
 61 O s       :     3.226226  s :     3.226226
      pz      :     1.576374  p :     4.550764
      px      :     1.515100
      py      :     1.459289
      dz2     :     0.006869  d :     0.067834
      dxz     :     0.021830
      dyz     :     0.010896
      dx2y2   :     0.013008
      dxy     :     0.015230
      f0      :     0.001814  f :     0.016890
      f+1     :     0.003023
      f-1     :     0.001207
      f+2     :     0.004641
      f-2     :     0.002464
      f+3     :     0.002129
      f-3     :     0.001611
 62 H s       :     0.616201  s :     0.616201
      pz      :     0.112462  p :     0.372849
      px      :     0.100924
      py      :     0.159462
      dz2     :     0.010835  d :     0.098605
      dxz     :     0.007425
      dyz     :     0.027770
      dx2y2   :     0.028143
      dxy     :     0.024431
 63 H s       :     0.606889  s :     0.606889
      pz      :     0.164044  p :     0.408284
      px      :     0.155975
      py      :     0.088265
      dz2     :     0.025245  d :     0.091793
      dxz     :     0.024104
      dyz     :     0.013530
      dx2y2   :     0.015512
      dxy     :     0.013403
 64 O s       :     3.184460  s :     3.184460
      pz      :     1.299029  p :     4.394837
      px      :     1.486941
      py      :     1.608867
      dz2     :     0.019960  d :     0.099813
      dxz     :     0.046444
      dyz     :     0.003500
      dx2y2   :     0.025149
      dxy     :     0.004760
      f0      :     0.002416  f :     0.019327
      f+1     :     0.006638
      f-1     :     0.001170
      f+2     :     0.005724
      f-2     :     0.000842
      f+3     :     0.000941
      f-3     :     0.001596
 65 H s       :     0.616474  s :     0.616474
      pz      :     0.105437  p :     0.380557
      px      :     0.160675
      py      :     0.114444
      dz2     :     0.023198  d :     0.102828
      dxz     :     0.024290
      dyz     :     0.015133
      dx2y2   :     0.018286
      dxy     :     0.021920
 66 H s       :     0.612959  s :     0.612959
      pz      :     0.137062  p :     0.367150
      px      :     0.120769
      py      :     0.109319
      dz2     :     0.027249  d :     0.098749
      dxz     :     0.030187
      dyz     :     0.027280
      dx2y2   :     0.006292
      dxy     :     0.007741
 67 O s       :     3.219955  s :     3.219955
      pz      :     1.666904  p :     4.532705
      px      :     1.317173
      py      :     1.548629
      dz2     :     0.010918  d :     0.082842
      dxz     :     0.010270
      dyz     :     0.007746
      dx2y2   :     0.022414
      dxy     :     0.031495
      f0      :     0.001945  f :     0.016294
      f+1     :     0.002024
      f-1     :     0.000848
      f+2     :     0.000828
      f-2     :     0.001297
      f+3     :     0.004687
      f-3     :     0.004665
 68 H s       :     0.610690  s :     0.610690
      pz      :     0.117600  p :     0.391693
      px      :     0.171095
      py      :     0.102998
      dz2     :     0.010633  d :     0.089261
      dxz     :     0.026576
      dyz     :     0.004745
      dx2y2   :     0.020133
      dxy     :     0.027174
 69 H s       :     0.612579  s :     0.612579
      pz      :     0.123611  p :     0.463350
      px      :     0.115530
      py      :     0.224209
      dz2     :     0.011072  d :     0.100353
      dxz     :     0.013126
      dyz     :     0.022255
      dx2y2   :     0.030322
      dxy     :     0.023579
 70 O s       :     3.188331  s :     3.188331
      pz      :     1.302780  p :     4.455016
      px      :     1.618403
      py      :     1.533832
      dz2     :     0.017301  d :     0.075376
      dxz     :     0.017527
      dyz     :     0.032289
      dx2y2   :     0.005606
      dxy     :     0.002652
      f0      :     0.001457  f :     0.016306
      f+1     :     0.003483
      f-1     :     0.003612
      f+2     :     0.003189
      f-2     :     0.003306
      f+3     :     0.000324
      f-3     :     0.000934
 71 H s       :     0.622910  s :     0.622910
      pz      :     0.130288  p :     0.364281
      px      :     0.127554
      py      :     0.106439
      dz2     :     0.026247  d :     0.095840
      dxz     :     0.026778
      dyz     :     0.025551
      dx2y2   :     0.009337
      dxy     :     0.007927
 72 H s       :     0.638668  s :     0.638668
      pz      :     0.116649  p :     0.403905
      px      :     0.124964
      py      :     0.162291
      dz2     :     0.025610  d :     0.107376
      dxz     :     0.019112
      dyz     :     0.024385
      dx2y2   :     0.018623
      dxy     :     0.019646
 73 O s       :     3.180227  s :     3.180227
      pz      :     1.354284  p :     4.446973
      px      :     1.639951
      py      :     1.452738
      dz2     :     0.031104  d :     0.089147
      dxz     :     0.008187
      dyz     :     0.018629
      dx2y2   :     0.016872
      dxy     :     0.014354
      f0      :     0.008031  f :     0.019189
      f+1     :     0.000686
      f-1     :     0.002454
      f+2     :     0.002214
      f-2     :     0.001346
      f+3     :     0.003305
      f-3     :     0.001153
 74 H s       :     0.627389  s :     0.627389
      pz      :     0.169828  p :     0.377714
      px      :     0.113585
      py      :     0.094300
      dz2     :     0.033282  d :     0.100895
      dxz     :     0.035111
      dyz     :     0.031571
      dx2y2   :     0.000322
      dxy     :     0.000608
 75 H s       :     0.623553  s :     0.623553
      pz      :     0.088832  p :     0.422789
      px      :     0.126162
      py      :     0.207795
      dz2     :     0.014980  d :     0.100446
      dxz     :     0.006463
      dyz     :     0.021792
      dx2y2   :     0.028624
      dxy     :     0.028587
 76 O s       :     3.179403  s :     3.179403
      pz      :     1.465031  p :     4.416673
      px      :     1.420457
      py      :     1.531186
      dz2     :     0.014879  d :     0.080668
      dxz     :     0.012514
      dyz     :     0.018985
      dx2y2   :     0.011881
      dxy     :     0.022409
      f0      :     0.001026  f :     0.018875
      f+1     :     0.003074
      f-1     :     0.004218
      f+2     :     0.000583
      f-2     :     0.004620
      f+3     :     0.001269
      f-3     :     0.004084
 77 H s       :     0.617651  s :     0.617651
      pz      :     0.154790  p :     0.382233
      px      :     0.099221
      py      :     0.128222
      dz2     :     0.033316  d :     0.103174
      dxz     :     0.020782
      dyz     :     0.026322
      dx2y2   :     0.011344
      dxy     :     0.011409
 78 H s       :     0.622199  s :     0.622199
      pz      :     0.096854  p :     0.380778
      px      :     0.146843
      py      :     0.137081
      dz2     :     0.011652  d :     0.101755
      dxz     :     0.021358
      dyz     :     0.010379
      dx2y2   :     0.030948
      dxy     :     0.027418
 79 O s       :     3.200190  s :     3.200190
      pz      :     1.369173  p :     4.477963
      px      :     1.490714
      py      :     1.618076
      dz2     :     0.037561  d :     0.071392
      dxz     :     0.008044
      dyz     :     0.002449
      dx2y2   :     0.007786
      dxy     :     0.015551
      f0      :     0.007621  f :     0.018490
      f+1     :     0.003680
      f-1     :     0.001554
      f+2     :     0.000282
      f-2     :     0.001098
      f+3     :     0.000608
      f-3     :     0.003648
 80 H s       :     0.630943  s :     0.630943
      pz      :     0.199248  p :     0.431843
      px      :     0.109103
      py      :     0.123492
      dz2     :     0.031961  d :     0.105295
      dxz     :     0.034994
      dyz     :     0.037788
      dx2y2   :     0.000405
      dxy     :     0.000147
 81 H s       :     0.617649  s :     0.617649
      pz      :     0.091533  p :     0.422566
      px      :     0.191640
      py      :     0.139393
      dz2     :     0.012662  d :     0.101730
      dxz     :     0.022123
      dyz     :     0.007074
      dx2y2   :     0.031424
      dxy     :     0.028447
 82 O s       :     3.231896  s :     3.231896
      pz      :     1.373567  p :     4.476860
      px      :     1.496985
      py      :     1.606308
      dz2     :     0.021616  d :     0.078786
      dxz     :     0.025008
      dyz     :     0.007943
      dx2y2   :     0.011272
      dxy     :     0.012948
      f0      :     0.004445  f :     0.019648
      f+1     :     0.004564
      f-1     :     0.001640
      f+2     :     0.002602
      f-2     :     0.002212
      f+3     :     0.001197
      f-3     :     0.002989
 83 H s       :     0.611733  s :     0.611733
      pz      :     0.084589  p :     0.364971
      px      :     0.160380
      py      :     0.120001
      dz2     :     0.014547  d :     0.096368
      dxz     :     0.018817
      dyz     :     0.008640
      dx2y2   :     0.029199
      dxy     :     0.025165
 84 H s       :     0.613205  s :     0.613205
      pz      :     0.149506  p :     0.344488
      px      :     0.095533
      py      :     0.099449
      dz2     :     0.029159  d :     0.088231
      dxz     :     0.026393
      dyz     :     0.025188
      dx2y2   :     0.003162
      dxy     :     0.004329
 85 O s       :     3.180519  s :     3.180519
      pz      :     1.533475  p :     4.483160
      px      :     1.492906
      py      :     1.456779
      dz2     :     0.007818  d :     0.073715
      dxz     :     0.024375
      dyz     :     0.023560
      dx2y2   :     0.002839
      dxy     :     0.015123
      f0      :     0.001730  f :     0.017518
      f+1     :     0.003298
      f-1     :     0.003627
      f+2     :     0.000148
      f-2     :     0.006860
      f+3     :     0.000991
      f-3     :     0.000864
 86 H s       :     0.621751  s :     0.621751
      pz      :     0.171002  p :     0.430562
      px      :     0.136518
      py      :     0.123041
      dz2     :     0.025120  d :     0.107682
      dxz     :     0.022495
      dyz     :     0.021735
      dx2y2   :     0.023087
      dxy     :     0.015245
 87 H s       :     0.621970  s :     0.621970
      pz      :     0.154994  p :     0.401486
      px      :     0.120676
      py      :     0.125816
      dz2     :     0.021693  d :     0.102244
      dxz     :     0.019555
      dyz     :     0.021944
      dx2y2   :     0.023208
      dxy     :     0.015843
 88 O s       :     3.183574  s :     3.183574
      pz      :     1.575637  p :     4.486372
      px      :     1.334007
      py      :     1.576728
      dz2     :     0.006679  d :     0.073781
      dxz     :     0.029326
      dyz     :     0.003648
      dx2y2   :     0.013169
      dxy     :     0.020958
      f0      :     0.001907  f :     0.016582
      f+1     :     0.002030
      f-1     :     0.000413
      f+2     :     0.003640
      f-2     :     0.004373
      f+3     :     0.002497
      f-3     :     0.001722
 89 H s       :     0.640165  s :     0.640165
      pz      :     0.131415  p :     0.427190
      px      :     0.133628
      py      :     0.162146
      dz2     :     0.012731  d :     0.108719
      dxz     :     0.021997
      dyz     :     0.016694
      dx2y2   :     0.033886
      dxy     :     0.023411
 90 H s       :     0.606798  s :     0.606798
      pz      :     0.162083  p :     0.427825
      px      :     0.161987
      py      :     0.103755
      dz2     :     0.022803  d :     0.096038
      dxz     :     0.025538
      dyz     :     0.011510
      dx2y2   :     0.014951
      dxy     :     0.021236
 91 O s       :     3.160395  s :     3.160395
      pz      :     1.438131  p :     4.378616
      px      :     1.454789
      py      :     1.485696
      dz2     :     0.009620  d :     0.113247
      dxz     :     0.023499
      dyz     :     0.037085
      dx2y2   :     0.027482
      dxy     :     0.015561
      f0      :     0.002628  f :     0.023567
      f+1     :     0.000510
      f-1     :     0.003298
      f+2     :     0.006639
      f-2     :     0.003935
      f+3     :     0.002309
      f-3     :     0.004247
 92 H s       :     0.605534  s :     0.605534
      pz      :     0.104090  p :     0.372805
      px      :     0.155685
      py      :     0.113030
      dz2     :     0.018659  d :     0.101531
      dxz     :     0.022776
      dyz     :     0.010794
      dx2y2   :     0.023555
      dxy     :     0.025747
 93 H s       :     0.577163  s :     0.577163
      pz      :     0.186262  p :     0.480302
      px      :     0.098364
      py      :     0.195676
      dz2     :     0.028298  d :     0.105364
      dxz     :     0.017004
      dyz     :     0.026272
      dx2y2   :     0.017193
      dxy     :     0.016598
 94 O s       :     3.216882  s :     3.216882
      pz      :     1.500623  p :     4.539859
      px      :     1.490252
      py      :     1.548984
      dz2     :     0.012195  d :     0.081037
      dxz     :     0.023352
      dyz     :     0.016858
      dx2y2   :     0.006280
      dxy     :     0.022353
      f0      :     0.001531  f :     0.016993
      f+1     :     0.002673
      f-1     :     0.002269
      f+2     :     0.001383
      f-2     :     0.004517
      f+3     :     0.003414
      f-3     :     0.001206
 95 H s       :     0.630127  s :     0.630127
      pz      :     0.119830  p :     0.462711
      px      :     0.136787
      py      :     0.206094
      dz2     :     0.015345  d :     0.102863
      dxz     :     0.011808
      dyz     :     0.021533
      dx2y2   :     0.029466
      dxy     :     0.024710
 96 H s       :     0.587990  s :     0.587990
      pz      :     0.200772  p :     0.434151
      px      :     0.128500
      py      :     0.104878
      dz2     :     0.026515  d :     0.089084
      dxz     :     0.019420
      dyz     :     0.019047
      dx2y2   :     0.010440
      dxy     :     0.013663
 97 Q 
 98 Q 
 99 Q 
100 Q 
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355 Q 
356 Q 
357 Q 
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359 Q 
360 Q 
361 Q 
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365 Q 
366 Q 
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368 Q 
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370 Q 
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375 Q 
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487 Q 
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507 Q 
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531 Q 
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534 Q 
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536 Q 
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541 Q 
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544 Q 
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550 Q 
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561 Q 
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563 Q 
564 Q 
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567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
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573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
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598 Q 
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611 Q 
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615 Q 
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619 Q 
620 Q 
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623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
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632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 Q 
643 Q 
644 Q 
645 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      6.0248     6.0000    -0.0248     3.5336     3.5336     0.0000
  1 H      0.8384     1.0000     0.1616     0.9695     0.9695     0.0000
  2 H      0.7955     1.0000     0.2045     0.9698     0.9698     0.0000
  3 C      6.1919     6.0000    -0.1919     3.7374     3.7374    -0.0000
  4 H      0.8784     1.0000     0.1216     1.0103     1.0103    -0.0000
  5 H      0.8730     1.0000     0.1270     0.9884     0.9884    -0.0000
  6 C      6.3028     6.0000    -0.3028     3.6101     3.6101     0.0000
  7 H      0.8192     1.0000     0.1808     0.9503     0.9503     0.0000
  8 H      0.8216     1.0000     0.1784     0.9607     0.9607     0.0000
  9 C      6.3064     6.0000    -0.3064     3.7372     3.7372     0.0000
 10 H      0.8430     1.0000     0.1570     0.9812     0.9812     0.0000
 11 H      0.7582     1.0000     0.2418     0.9144     0.9144     0.0000
 12 O      8.4692     8.0000    -0.4692     1.9390     1.9390     0.0000
 13 H      0.7657     1.0000     0.2343     0.9606     0.9606     0.0000
 14 O      8.6486     8.0000    -0.6486     1.7533     1.7533     0.0000
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537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 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 ) :   0.9797 B(  0-C ,  2-H ) :   0.9563 B(  0-C ,  3-C ) :   0.8109 
B(  0-C , 14-O ) :   0.6891 B(  3-C ,  4-H ) :   1.0553 B(  3-C ,  5-H ) :   1.0102 
B(  3-C ,  6-C ) :   0.8333 B(  6-C ,  7-H ) :   0.9759 B(  6-C ,  8-H ) :   1.0150 
B(  6-C ,  9-C ) :   0.7583 B(  9-C , 10-H ) :   0.9938 B(  9-C , 11-H ) :   1.0023 
B(  9-C , 12-O ) :   0.9132 B( 12-O , 13-H ) :   0.9513 B( 14-O , 15-H ) :   0.8906 
B( 16-O , 17-H ) :   0.9221 B( 16-O , 18-H ) :   0.9739 B( 19-O , 20-H ) :   0.9194 
B( 19-O , 21-H ) :   0.9784 B( 22-O , 23-H ) :   0.9652 B( 22-O , 24-H ) :   0.9104 
B( 25-O , 26-H ) :   0.9359 B( 25-O , 27-H ) :   0.9559 B( 28-O , 29-H ) :   0.9216 
B( 28-O , 30-H ) :   0.9620 B( 31-O , 32-H ) :   0.8502 B( 31-O , 33-H ) :   0.9018 
B( 34-O , 35-H ) :   0.9863 B( 34-O , 36-H ) :   0.9523 B( 37-O , 38-H ) :   0.9564 
B( 37-O , 39-H ) :   0.9630 B( 40-O , 41-H ) :   0.8542 B( 40-O , 42-H ) :   0.9451 
B( 43-O , 44-H ) :   0.9126 B( 43-O , 45-H ) :   0.8878 B( 46-O , 47-H ) :   0.9755 
B( 46-O , 48-H ) :   0.9207 B( 49-O , 50-H ) :   0.9290 B( 49-O , 51-H ) :   0.9134 
B( 52-O , 53-H ) :   0.9874 B( 52-O , 54-H ) :   0.9305 B( 55-O , 56-H ) :   0.9682 
B( 55-O , 57-H ) :   0.9196 B( 58-O , 59-H ) :   0.9723 B( 58-O , 60-H ) :   0.9675 
B( 61-O , 62-H ) :   0.9736 B( 61-O , 63-H ) :   0.8998 B( 64-O , 65-H ) :   0.9360 
B( 64-O , 66-H ) :   0.9235 B( 67-O , 68-H ) :   0.8726 B( 67-O , 69-H ) :   0.9008 
B( 70-O , 71-H ) :   0.9335 B( 70-O , 72-H ) :   0.9693 B( 73-O , 74-H ) :   0.9696 
B( 73-O , 75-H ) :   0.8982 B( 76-O , 77-H ) :   0.9419 B( 76-O , 78-H ) :   0.9446 
B( 79-O , 80-H ) :   0.9753 B( 79-O , 81-H ) :   0.9829 B( 82-O , 83-H ) :   0.8878 
B( 82-O , 84-H ) :   0.8592 B( 85-O , 86-H ) :   0.9692 B( 85-O , 87-H ) :   0.9719 
B( 88-O , 89-H ) :   0.9548 B( 88-O , 90-H ) :   0.9402 B( 91-O , 92-H ) :   0.9297 
B( 91-O , 93-H ) :   0.8446 B( 94-O , 95-H ) :   0.9334 B( 94-O , 96-H ) :   0.8543 


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

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

Total SCF time: 0 days 0 hours 8 min 34 sec 

Total time                  ....     514.185 sec
Sum of individual times     ....     498.962 sec  ( 97.0%)

Fock matrix formation       ....     439.802 sec  ( 85.5%)
  Split-RI-J                ....      37.611 sec  (  8.6% of F)
  Chain of spheres X        ....     368.430 sec  ( 83.8% of F)
  XC integration            ....      26.919 sec  (  6.1% of F)
    Basis function eval.    ....       5.010 sec  ( 18.6% of XC)
    Density eval.           ....      10.513 sec  ( 39.1% of XC)
    XC-Functional eval.     ....       0.272 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.620 sec  ( 24.6% of XC)
Diagonalization             ....       9.309 sec  (  1.8%)
Density matrix formation    ....       1.652 sec  (  0.3%)
Population analysis         ....       2.962 sec  (  0.6%)
Initial guess               ....       4.694 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.130 sec  (  2.0%)
SOSCF solution              ....       9.512 sec  (  1.8%)
Grid generation             ....      20.900 sec  (  4.1%)

Maximum memory used throughout the entire SCF-calculation: 939.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2550.114068065175
-------------------------   --------------------



           ************************************************************
           *        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                  ...  646
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 ( 23.7 sec)
RI-J gradient            (SHARK) ... done (  8.7 sec)
COSX-gradient                    ... done ( 97.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1647 FIXED CARTESIAN COORDINATES
   1   C   :   -0.021955531   -0.008521313   -0.028576405
   2   H   :    0.013117938   -0.017224211    0.019308741
   3   H   :    0.000713058   -0.005043782    0.007441110
   4   C   :   -0.006300334    0.015767472    0.023063501
   5   H   :   -0.010776382    0.016204747   -0.020264865
   6   H   :    0.024902868   -0.012662189   -0.006431415
   7   C   :    0.030638254    0.001489896    0.029498302
   8   H   :   -0.007522581    0.006334702   -0.004178442
   9   H   :   -0.015249294   -0.004360925   -0.028155507
  10   C   :   -0.034405867   -0.013421813   -0.012615851
  11   H   :    0.018259523   -0.011903005    0.025463011
  12   H   :    0.007134663    0.017078604    0.001037802
  13   O   :    0.003503560    0.013475164   -0.021744963
  14   H   :   -0.007716887   -0.004539249    0.008949068
  15   O   :    0.019737726    0.001541340    0.001049301
  16   H   :   -0.015893064    0.014474956   -0.008383764
  17   O   :   -0.017910499   -0.019922551    0.016245394
  18   H   :    0.005693829    0.012173504   -0.017315175
  19   H   :    0.012007024    0.005876666    0.003381972
  20   O   :   -0.008731278   -0.030145007    0.003645238
  21   H   :    0.011141974    0.006560156   -0.013375167
  22   H   :   -0.000427860    0.007735115    0.003341536
  23   O   :   -0.001230546    0.002202132   -0.020365534
  24   H   :    0.005149600   -0.000269683    0.015705091
  25   H   :   -0.007583091   -0.004220645    0.005860044
  26   O   :    0.015679139   -0.006127416    0.007300271
  27   H   :    0.000488106   -0.005624499   -0.008001700
  28   H   :   -0.009559401    0.010876706   -0.000935650
  29   O   :    0.001295381    0.011088596   -0.000805759
  30   H   :   -0.012649230   -0.001641975   -0.009993497
  31   H   :    0.009856686   -0.004406123    0.016548721
  32   O   :   -0.021820716   -0.022664073    0.013290031
  33   H   :    0.014098156   -0.002046775    0.000514371
  34   H   :    0.000979790    0.018506110   -0.003203105
  35   O   :   -0.015741298   -0.006979648    0.019179889
  36   H   :    0.025112879    0.014057349   -0.038853405
  37   H   :   -0.017726049   -0.011385877    0.014098777
  38   O   :    0.032504152   -0.016286746   -0.014454915
  39   H   :   -0.047382526    0.032940915    0.014624267
  40   H   :   -0.001554816   -0.012591234    0.007365434
  41   O   :   -0.011697812    0.031521730    0.002800225
  42   H   :    0.007913345   -0.008799386   -0.001571793
  43   H   :   -0.009751911   -0.010209316   -0.006935673
  44   O   :   -0.008878196    0.000613543   -0.025205622
  45   H   :    0.015002532   -0.001047342    0.021134936
  46   H   :   -0.006641701    0.003275871   -0.005890534
  47   O   :   -0.025081719   -0.022867118   -0.009509196
  48   H   :    0.021204754    0.031722270    0.016491465
  49   H   :    0.008931842   -0.007979141    0.006164932
  50   O   :    0.000478567    0.007639424   -0.027970980
  51   H   :   -0.001685657   -0.002834826   -0.001242957
  52   H   :   -0.004629323   -0.009673934    0.010294714
  53   O   :    0.003970394    0.008118072    0.009093348
  54   H   :   -0.009021564    0.000532309   -0.013806484
  55   H   :    0.004117764    0.005718514    0.016632257
  56   O   :   -0.041705636   -0.015873134   -0.028563207
  57   H   :    0.010439795   -0.003849041    0.000249567
  58   H   :    0.023046953    0.012249824    0.016554135
  59   O   :   -0.002361163    0.010414947    0.014227928
  60   H   :   -0.001597936    0.000990730    0.002497200
  61   H   :    0.006241653    0.003766091   -0.005381810
  62   O   :    0.014681484    0.011184257   -0.008621422
  63   H   :   -0.007287224   -0.006372258    0.009611583
  64   H   :   -0.006157957    0.003632414    0.010613372
  65   O   :    0.002818874    0.003775710   -0.005584523
  66   H   :   -0.016258418   -0.003035788    0.016385439
  67   H   :   -0.002070888   -0.002926124   -0.006591072
  68   O   :   -0.028695395   -0.009110739   -0.014804797
  69   H   :    0.032611987   -0.009373246    0.006063117
  70   H   :   -0.002992897    0.007584470   -0.001180245
  71   O   :    0.000755881    0.019459662    0.022115520
  72   H   :   -0.006172950    0.001803681   -0.002628992
  73   H   :    0.004967639   -0.024770506   -0.018698579
  74   O   :    0.015595894   -0.006150860    0.010213078
  75   H   :   -0.000622137   -0.001634511   -0.010807956
  76   H   :   -0.006512953    0.012607387   -0.000363207
  77   O   :    0.003780439   -0.011355495    0.008436214
  78   H   :   -0.011562459    0.006063968   -0.021055692
  79   H   :    0.016766661    0.009013425    0.003653162
  80   O   :   -0.006989685   -0.000583369   -0.012345212
  81   H   :   -0.014434038    0.005178708    0.026868150
  82   H   :    0.009525461   -0.005244173   -0.017958608
  83   O   :    0.032698475    0.016712725   -0.033942999
  84   H   :   -0.003621376   -0.002819944    0.011977021
  85   H   :   -0.011888451   -0.008215291    0.020987158
  86   O   :    0.010010906    0.008888314   -0.026273302
  87   H   :   -0.023690747   -0.017229101    0.013316436
  88   H   :    0.015429892    0.011405099    0.000197997
  89   O   :    0.026944131   -0.024063345    0.014331410
  90   H   :   -0.025916935    0.021699989   -0.008317612
  91   H   :   -0.001323620   -0.003206111    0.002530565
  92   O   :    0.000986252   -0.005801020    0.015473972
  93   H   :    0.017534105   -0.005535664    0.018420800
  94   H   :   -0.007359358    0.009093241   -0.021341499
  95   O   :   -0.019507448   -0.007487150    0.016024239
  96   H   :    0.004632644    0.011763087   -0.005290213
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 376   Q   :    0.255162136   -0.203781114    0.090511336
 377   Q   :    0.053431517    0.168086108   -0.241237421
 378   Q   :   -0.228595847   -0.167587146    0.047955438
 379   Q   :    0.172132425    0.004735088    0.185296721
 380   Q   :    0.229082165    0.017256044    0.128825236
 381   Q   :   -0.255778215   -0.140385054    0.077487324
 382   Q   :    0.024051548    0.126742187   -0.216128588
 383   Q   :    0.203739882    0.083891195   -0.233570137
 384   Q   :    0.018296265   -0.229653590    0.139275095
 385   Q   :   -0.233187109    0.150025664    0.089273205
 386   Q   :   -0.139972415   -0.200794282   -0.085838002
 387   Q   :    0.229231877    0.093848216   -0.091328270
 388   Q   :   -0.081164658    0.108419209    0.171996654
 389   Q   :   -0.219622320    0.034041250   -0.172684574
 390   Q   :    0.027436136   -0.098018883    0.257453758
 391   Q   :    0.207006947    0.056896715   -0.087258561
 392   Q   :   -0.178467696    0.188066149    0.049025123
 393   Q   :    0.029233531   -0.228693429    0.140469031
 394   Q   :    0.171211934    0.045344936   -0.183687042
 395   Q   :   -0.159887968   -0.034182380    0.199249511
 396   Q   :   -0.085216242    0.053722232   -0.245594341
 397   Q   :    0.238893344   -0.020844592    0.035160327
 398   Q   :    0.069270485   -0.146379020   -0.212005726
 399   Q   :   -0.199480329    0.187179883    0.023087535
 400   Q   :    0.122011596   -0.043858625    0.191539166
 401   Q   :   -0.001708577   -0.090402844   -0.248224560
 402   Q   :    0.096061380   -0.157665835    0.207203848
 403   Q   :   -0.102624451    0.239047332    0.032723878
 404   Q   :   -0.070623321    0.271176490   -0.042439197
 405   Q   :   -0.128384332   -0.216951115    0.007841322
 406   Q   :    0.199734570   -0.048043409    0.031223990
 407   Q   :   -0.091400240    0.032522185    0.266840548
 408   Q   :    0.140905559   -0.256657588   -0.096048354
 409   Q   :   -0.037418107    0.214949152   -0.168157878
 410   Q   :   -0.251950993   -0.058266240    0.106568733
 411   Q   :    0.097127119   -0.101607665   -0.253000033
 412   Q   :    0.150955748    0.157696735    0.148072117
 413   Q   :    0.045836184    0.283638515   -0.005353670
 414   Q   :   -0.062791317   -0.150484814   -0.180276185
 415   Q   :    0.024935944   -0.123711170    0.182613172
 416   Q   :    0.044509454    0.281102615    0.004504831
 417   Q   :    0.107757996   -0.167349754   -0.158217342
 418   Q   :   -0.159386862   -0.114170098    0.166671902
 419   Q   :    0.120454317    0.145892891   -0.222905921
 420   Q   :    0.155335309   -0.188930136    0.157750524
 421   Q   :   -0.262481214    0.048770327    0.059923055
 422   Q   :   -0.225602585   -0.172679607    0.122613286
 423   Q   :    0.243530509   -0.100868630   -0.114957597
 424   Q   :   -0.024998118    0.265026867   -0.009362668
 425   Q   :    0.178745774    0.224781958   -0.074573872
 426   Q   :    0.107872955   -0.224060155    0.138408588
 427   Q   :   -0.282498333    0.011462830   -0.058177334
 428   Q   :    0.207274972    0.052174279    0.168198320
 429   Q   :   -0.205172314   -0.168288750    0.033136232
 430   Q   :   -0.007624540    0.104575613   -0.197330943
 431   Q   :    0.186996952    0.099192261    0.204084778
 432   Q   :   -0.222518454   -0.155987631    0.050282941
 433   Q   :    0.040205841    0.064073894   -0.258392121
 434   Q   :    0.254997999   -0.130790586    0.107857062
 435   Q   :   -0.116560940   -0.061210331   -0.220708702
 436   Q   :   -0.144229338    0.198309277    0.118742193
 437   Q   :   -0.214938860    0.150580551   -0.086790143
 438   Q   :    0.263246605    0.070599731    0.038557805
 439   Q   :   -0.045996055   -0.209205898    0.052801039
 440   Q   :   -0.214062037   -0.210760973    0.091800905
 441   Q   :    0.029267577    0.065740423   -0.289373849
 442   Q   :    0.182211128    0.142297977    0.193897080
 443   Q   :    0.078959796   -0.238208256    0.143277164
 444   Q   :   -0.215657891    0.017723011   -0.154366233
 445   Q   :    0.145787618    0.215312898    0.022822927
 446   Q   :   -0.275138301    0.063116084   -0.073305575
 447   Q   :    0.261611993    0.129574638   -0.114849965
 448   Q   :    0.019187670   -0.190405494    0.180425997
 449   Q   :   -0.106064817   -0.191008520    0.172174148
 450   Q   :    0.143179058    0.226515909    0.067721258
 451   Q   :   -0.034522093   -0.038155150   -0.240410395
 452   Q   :    0.020784003    0.136798133   -0.260507395
 453   Q   :    0.211594671   -0.014228303    0.218253733
 454   Q   :   -0.222176587   -0.131309637    0.051223266
 455   Q   :   -0.287230141   -0.090935802   -0.001913849
 456   Q   :    0.200902661   -0.141317234    0.193581431
 457   Q   :    0.084048820    0.233043457   -0.191802157
 458   Q   :    0.086279547   -0.139124706    0.234527567
 459   Q   :   -0.250324472    0.009653212   -0.100667682
 460   Q   :    0.169044752    0.137166353   -0.143737339
 461   Q   :    0.087487443   -0.215934448    0.125866019
 462   Q   :   -0.269869724    0.128081484    0.057044596
 463   Q   :    0.175663654    0.097725638   -0.172887679
 464   Q   :   -0.136095613   -0.207606162    0.148740251
 465   Q   :    0.032158549    0.010768010   -0.298509449
 466   Q   :    0.106083799    0.194296037    0.148956454
 467   Q   :    0.002412864    0.257217037    0.097654645
 468   Q   :    0.203008903   -0.211500532    0.056093692
 469   Q   :   -0.203278771   -0.047845594   -0.152302756
 470   Q   :    0.091834600    0.196393978   -0.198392079
 471   Q   :   -0.119262447   -0.234518698   -0.062764196
 472   Q   :    0.026740956    0.042110874    0.259071293
 473   Q   :   -0.155940041   -0.195745796   -0.099096287
 474   Q   :    0.194137652   -0.018295934    0.165043859
 475   Q   :   -0.039626618    0.195325396   -0.071493931
 476   Q   :    0.227142361    0.145873696    0.067898603
 477   Q   :   -0.079322058   -0.258187423    0.176759142
 478   Q   :   -0.151743466    0.108212525   -0.234866261
 479   Q   :   -0.181762999   -0.143854902    0.234300679
 480   Q   :    0.186245995    0.171576376    0.093672999
 481   Q   :   -0.013200696   -0.033508193   -0.328817851
 482   Q   :   -0.164497112    0.006635088    0.181740751
 483   Q   :   -0.024379442   -0.086837540   -0.237649628
 484   Q   :    0.181342696    0.076231917    0.064505571
 485   Q   :    0.234758084    0.034233560   -0.186220294
 486   Q   :   -0.030358670    0.123198186    0.279874268
 487   Q   :   -0.198668694   -0.155168745   -0.088395786
 488   Q   :    0.033277650    0.207646378    0.158584034
 489   Q   :    0.087821913   -0.201686144   -0.007658876
 490   Q   :   -0.120760967    0.003203331   -0.146440270
 491   Q   :   -0.065797178    0.287989020    0.005000673
 492   Q   :   -0.102536080   -0.176949236   -0.173377668
 493   Q   :    0.165231022   -0.102489026    0.166639730
 494   Q   :   -0.095303837    0.150850528   -0.231477610
 495   Q   :    0.244531324    0.116308239    0.180707685
 496   Q   :   -0.144275990   -0.274910310    0.058790212
 497   Q   :   -0.084901382   -0.048073410   -0.235166850
 498   Q   :   -0.033051004    0.254964099    0.150837865
 499   Q   :    0.113550793   -0.203021180    0.096889598
 500   Q   :   -0.029662579    0.265731190   -0.090041102
 501   Q   :   -0.091342272   -0.232664595   -0.109634282
 502   Q   :    0.121170566   -0.026653834    0.192048499
 503   Q   :   -0.073855746   -0.101177713   -0.218887615
 504   Q   :    0.206936975    0.117321973    0.061005567
 505   Q   :   -0.124019550   -0.020520662    0.158421862
 506   Q   :   -0.167912592   -0.046503384   -0.186141882
 507   Q   :   -0.032357292    0.128279665    0.253795287
 508   Q   :    0.208425193   -0.082987775   -0.045602382
 509   Q   :    0.040814272   -0.249095843    0.098261886
 510   Q   :   -0.006102435    0.065457739   -0.306277911
 511   Q   :   -0.043780407    0.189647792    0.211196956
 512   Q   :    0.209506452    0.194152995    0.084080826
 513   Q   :    0.029620502   -0.216069618   -0.190050590
 514   Q   :   -0.246967411    0.019058284    0.103050852
 515   Q   :   -0.140109691    0.215665541   -0.120602646
 516   Q   :   -0.119150509   -0.153935345    0.152392777
 517   Q   :    0.255203666   -0.053548441   -0.038035468
 518   Q   :   -0.162337391   -0.069866362    0.184566845
 519   Q   :    0.201993131    0.160121709    0.003430952
 520   Q   :   -0.040437532   -0.096768690   -0.206473445
 521   Q   :   -0.004815780    0.320943602   -0.004734928
 522   Q   :    0.191358764   -0.128282881   -0.152220000
 523   Q   :   -0.191077907   -0.185135215    0.157496488
 524   Q   :    0.040116533    0.177693141    0.205654235
 525   Q   :    0.004609473    0.055559590   -0.278390242
 526   Q   :   -0.038675991   -0.229651683    0.075351009
 527   Q   :    0.135384398   -0.098855291    0.229251301
 528   Q   :   -0.223542677    0.086518450   -0.024298412
 529   Q   :    0.103592072    0.012523623   -0.209696011
 530   Q   :   -0.218752523    0.104319494   -0.145641876
 531   Q   :    0.228782559    0.179197068    0.093976963
 532   Q   :   -0.004938207   -0.281184186    0.048613889
 533   Q   :   -0.284926559    0.082099086    0.090705462
 534   Q   :   -0.001507801   -0.229481014   -0.204449954
 535   Q   :    0.276274281    0.156359388    0.108857697
 536   Q   :   -0.198615912    0.074687585   -0.142793686
 537   Q   :    0.197097285    0.174177512    0.137233506
 538   Q   :    0.019236826   -0.247911716   -0.002003073
 539   Q   :   -0.109659801   -0.037088236    0.256181370
 540   Q   :    0.157019166    0.194955507   -0.078823096
 541   Q   :   -0.055493412   -0.148510060   -0.179867563
 542   Q   :    0.193595259   -0.178092487    0.025265590
 543   Q   :   -0.245345331   -0.019625730   -0.022841417
 544   Q   :    0.061064192    0.192075975   -0.008867516
 545   Q   :    0.082001308    0.144472536   -0.239315844
 546   Q   :   -0.259593701   -0.070331811    0.070088028
 547   Q   :    0.184432840   -0.072481708    0.164482774
 548   Q   :   -0.025136219   -0.179369405   -0.203848222
 549   Q   :    0.043679329   -0.043510265    0.246070770
 550   Q   :   -0.011638109    0.216350556   -0.029558916
 551   Q   :   -0.204216915    0.128768171    0.032428516
 552   Q   :    0.103110994   -0.115458974   -0.221919377
 553   Q   :    0.106425877   -0.017769775    0.175626895
 554   Q   :    0.138291693    0.189563846   -0.154923463
 555   Q   :    0.061250223   -0.234395325    0.071863588
 556   Q   :   -0.202796684    0.040809702    0.080989865
 557   Q   :    0.064784612   -0.173292047   -0.219022602
 558   Q   :   -0.252371462   -0.048139542    0.154221998
 559   Q   :    0.180046888    0.217695753    0.054931321
 560   Q   :   -0.117287393    0.014525490   -0.272280953
 561   Q   :   -0.111280651   -0.167598610    0.205355663
 562   Q   :    0.225388518    0.145315117    0.072757010
 563   Q   :    0.152259532   -0.116276036   -0.208753806
 564   Q   :    0.084488065    0.189642284    0.177564981
 565   Q   :   -0.228057226   -0.071811751    0.026515499
 566   Q   :   -0.011330959   -0.044581273    0.239537559
 567   Q   :   -0.060361837   -0.140442877   -0.221967767
 568   Q   :    0.058637432    0.178584167   -0.031193498
 569   Q   :    0.090733337    0.255171807    0.062913917
 570   Q   :   -0.284052963   -0.120199796    0.082219735
 571   Q   :    0.190418981   -0.123608838   -0.151247705
 572   Q   :    0.235975502    0.055324586    0.015455723
 573   Q   :   -0.124863245   -0.215224484   -0.091626271
 574   Q   :   -0.102798375    0.150803034    0.079126478
 575   Q   :    0.005826808   -0.213735399   -0.158544541
 576   Q   :   -0.131772202    0.041801408    0.225875452
 577   Q   :    0.131219300    0.176035784   -0.075461517
 578   Q   :    0.033615118   -0.251198688    0.088934257
 579   Q   :    0.121987607    0.225394120    0.077487583
 580   Q   :   -0.164208239    0.024290916   -0.161879121
 581   Q   :    0.017239777    0.277140883   -0.049412775
 582   Q   :   -0.195952568   -0.165304512   -0.131101692
 583   Q   :    0.175386994   -0.113006940    0.191293577
 584   Q   :    0.226581422    0.151990909   -0.101598110
 585   Q   :   -0.266535891    0.060047955   -0.073398354
 586   Q   :    0.037470986   -0.213989563    0.180596328
 587   Q   :    0.084931857   -0.233009229   -0.102878073
 588   Q   :   -0.243774578    0.095093635    0.062935892
 589   Q   :    0.144119306    0.143811443    0.038857933
 590   Q   :   -0.290928677   -0.052962958   -0.109065986
 591   Q   :    0.087277218    0.077406962    0.234984681
 592   Q   :    0.197519320   -0.037142420   -0.122475557
 593   Q   :   -0.260098770   -0.153523046   -0.008544233
 594   Q   :    0.246207836   -0.123837913   -0.125747490
 595   Q   :    0.026408824    0.268220572    0.137884878
 596   Q   :   -0.089567510    0.227967215    0.145189953
 597   Q   :   -0.064516394   -0.085766644   -0.237406734
 598   Q   :    0.145772691   -0.133650125    0.090644235
 599   Q   :    0.051312588    0.203164173   -0.184319497
 600   Q   :   -0.261072143   -0.097449245    0.031728316
 601   Q   :    0.209970418   -0.098256299    0.153446692
 602   Q   :   -0.176036170    0.172051416    0.131378721
 603   Q   :    0.204201337   -0.185724416    0.135135049
 604   Q   :   -0.021754940    0.012924823   -0.261460713
 605   Q   :   -0.016650312   -0.034264584    0.273188548
 606   Q   :    0.114607043    0.296635991   -0.125140080
 607   Q   :   -0.103557087   -0.245507434   -0.144490615
 608   Q   :    0.195941832   -0.187102027   -0.109424182
 609   Q   :   -0.006750668    0.291682157   -0.115492117
 610   Q   :   -0.185194586   -0.097224697    0.233695608
 611   Q   :    0.142567783    0.029744012   -0.229244685
 612   Q   :    0.069887192   -0.151766196    0.177650125
 613   Q   :   -0.219551275    0.128556439    0.037660901
 614   Q   :    0.045464655    0.299296267   -0.074583240
 615   Q   :    0.195511286   -0.212365119   -0.114893641
 616   Q   :   -0.237543443   -0.091467558    0.185884546
 617   Q   :    0.194892686   -0.010546788    0.183327872
 618   Q   :    0.041811386    0.002859698   -0.273828821
 619   Q   :   -0.232877750    0.000454810    0.090980273
 620   Q   :    0.072169281    0.174516661   -0.233587620
 621   Q   :    0.198598391   -0.184457621    0.123669887
 622   Q   :   -0.269848020    0.010176406    0.108687229
 623   Q   :    0.112922584    0.229715415    0.164355451
 624   Q   :   -0.235841070   -0.050792309   -0.065277544
 625   Q   :    0.123462152   -0.172755104   -0.089895202
 626   Q   :   -0.161219018   -0.023853324   -0.221243865
 627   Q   :    0.133804226   -0.183821499    0.125708600
 628   Q   :    0.005971897    0.209994979    0.094644041
 629   Q   :   -0.049872185    0.289699740   -0.034476136
 630   Q   :    0.220823098   -0.123760155   -0.097987070
 631   Q   :   -0.169582467   -0.174378207    0.126539049
 632   Q   :   -0.176495282   -0.063037705    0.227191466
 633   Q   :    0.035916437    0.244078038   -0.101459068
 634   Q   :    0.154761210   -0.174503668   -0.116907200
 635   Q   :    0.063119089    0.299432989   -0.026900728
 636   Q   :   -0.137237106   -0.137680919   -0.175242710
 637   Q   :    0.080274056   -0.156435261    0.206732530
 638   Q   :   -0.215099330   -0.134763294   -0.116588450
 639   Q   :    0.037129371    0.264210326   -0.019126389
 640   Q   :    0.173126120   -0.126896816    0.144749079
 641   Q   :    0.212865547   -0.030691348    0.180475641
 642   Q   :   -0.166158062    0.206726161   -0.004333705
 643   Q   :   -0.036143037   -0.168366529   -0.184240772
 644   Q   :    0.043261388   -0.127165060    0.251820340
 645   Q   :    0.099622431    0.259710784   -0.072382478
 646   Q   :   -0.138933741   -0.127971297   -0.182929448

Difference to translation invariance:
           :    0.0005270110   -0.0007433186    0.0003384911

Difference to rotation invariance:
           :    0.0210289965    0.0028056884   -0.0267105231

Norm of the cartesian gradient     ...    6.3996276063
RMS gradient                       ...    0.1453710130
MAX gradient                       ...    0.3288178510

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

Total SCF gradient time            ...      162.822 sec

One electron gradient       ....      23.653 sec  ( 14.5%)
RI-J Coulomb gradient       ....       8.713 sec  (  5.4%)
COSX gradient               ....      97.900 sec  ( 60.1%)
XC gradient                 ....      13.620 sec  (  8.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 680.2 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                                         ... final005.orca.gbw
Electron density                                ... final005.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.528831, 20.146144 22.818608)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.59147       2.36282       0.64294
Nuclear contribution   :     -5.78074      -6.32634      -7.28956
                        -----------------------------------------
Total Dipole Moment    :     -6.37221      -3.96352      -6.64662
                        -----------------------------------------
Magnitude (a.u.)       :     10.02457
Magnitude (Debye)      :     25.48044



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002000     0.001634     0.001422 
Rotational constants in MHz :    59.945519    48.977268    42.636138 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -7.213856     6.950130    -0.384731 
x,y,z [Debye]:   -18.336165    17.665826    -0.977907 

 

Timings for individual modules:

Sum of individual times         ...      698.314 sec (=  11.639 min)
GTO integral calculation        ...       12.284 sec (=   0.205 min)   1.8 %
SCF iterations                  ...      518.829 sec (=   8.647 min)  74.3 %
SCF Gradient evaluation         ...      167.201 sec (=   2.787 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 45 seconds 798 msec
