
                                 *****************
                                 * 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 = final016.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.33  11.77  12.85  #1
| 28>   H  9.8  12.46  12.12  #2
| 29>   H  10.32  12.28  13.79  #3
| 30>   C  11.74  11.32  12.31  #4
| 31>   H  12.51  12.11  12.31  #5
| 32>   H  12.17  10.64  13.07  #6
| 33>   C  11.68  10.56  10.98  #7
| 34>   H  11.22  9.62  11.28  #8
| 35>   H  12.64  10.19  10.59  #9
| 36>   C  10.88  11.23  9.88  #10
| 37>   H  11.34  12.15  9.71  #11
| 38>   H  9.82  11.39  10.11  #12
| 39>   O  10.9  10.53  8.58  #13
| 40>   H  11.83  10.58  8.24  #14
| 41>   O  9.43  10.66  12.98  #15
| 42>   H  9.74  10.28  13.84  #16
| 43>   O  8.09  8.11  12.17  #17
| 44>   H  8.19  7.6  11.32  #18
| 45>   H  8.49  8.99  12.09  #19
| 46>   O  13.73  9.92  7.38  #20
| 47>   H  13.99  10.82  7.23  #21
| 48>   H  13.59  9.48  6.51  #22
| 49>   O  8.75  10.37  16.37  #23
| 50>   H  8.75  10.93  17.22  #24
| 51>   H  8.37  10.99  15.78  #25
| 52>   O  9.7  14.86  13.65  #26
| 53>   H  9.39  14.95  12.73  #27
| 54>   H  10.65  14.83  13.67  #28
| 55>   O  12.42  12.81  15.9  #29
| 56>   H  11.88  13.12  16.61  #30
| 57>   H  12.23  11.9  15.67  #31
| 58>   O  10.76  7.69  13.46  #32
| 59>   H  9.96  7.43  12.97  #33
| 60>   H  10.56  7.52  14.4  #34
| 61>   O  15.28  10.69  4.43  #35
| 62>   H  15.22  9.72  4.59  #36
| 63>   H  14.65  11.12  4.99  #37
| 64>   O  8.22  6.37  9.7  #38
| 65>   H  8.82  6.57  8.95  #39
| 66>   H  7.4  5.91  9.35  #40
| 67>   O  8.89  7.85  18.26  #41
| 68>   H  8.66  8.74  18.45  #42
| 69>   H  8.05  7.32  18.2  #43
| 70>   O  9.46  16.54  15.83  #44
| 71>   H  10.32  17.01  16.03  #45
| 72>   H  9.63  15.84  15.19  #46
| 73>   O  5.74  9.5  16.16  #47
| 74>   H  6.66  9.64  16.29  #48
| 75>   H  5.69  8.6  15.76  #49
| 76>   O  13.17  8.29  5.14  #50
| 77>   H  13.27  7.78  4.29  #51
| 78>   H  13.06  7.7  5.89  #52
| 79>   O  12.96  13.77  10.05  #53
| 80>   H  13.53  14.22  10.67  #54
| 81>   H  13.25  13.9  9.16  #55
| 82>   O  12.44  14.89  14.02  #56
| 83>   H  12.58  14.24  14.72  #57
| 84>   H  13.09  14.91  13.35  #58
| 85>   O  8.16  10.69  6.72  #59
| 86>   H  9.11  10.51  6.82  #60
| 87>   H  7.79  10.11  7.32  #61
| 88>   O  14.48  13.81  17.52  #62
| 89>   H  15.39  13.86  17.23  #63
| 90>   H  13.99  13.35  16.85  #64
| 91>   O  10.78  10.16  5.23  #65
| 92>   H  11.31  9.38  5.3  #66
| 93>   H  10.11  10.06  4.55  #67
| 94>   O  10.36  7.36  7.87  #68
| 95>   H  10.24  7.25  6.91  #69
| 96>   H  10.48  8.31  7.98  #70
| 97>   O  14.56  10.39  14.76  #71
| 98>   H  14.83  9.74  14.09  #72
| 99>   H  14.86  11.23  14.37  #73
|100>   O  5.42  7.49  10.83  #74
|101>   H  4.68  8.09  10.77  #75
|102>   H  5.94  7.7  11.6  #76
|103>   O  8.12  7.93  15.13  #77
|104>   H  8.08  8.16  14.18  #78
|105>   H  8.54  8.73  15.48  #79
|106>   O  15.82  9.02  8.81  #80
|107>   H  15.77  8.05  8.69  #81
|108>   H  15.05  9.25  8.21  #82
|109>   O  6.92  11.07  11.09  #83
|110>   H  7.69  11.08  11.76  #84
|111>   H  7.2  10.52  10.36  #85
|112>   O  10.15  15.2  10.67  #86
|113>   H  11  14.71  10.8  #87
|114>   H  9.86  15  9.81  #88
|115>   O  14.5  12.5  7.67  #89
|116>   H  14.07  13.33  7.42  #90
|117>   H  15.44  12.69  7.81  #91
|118>   O  12.3  10.05  16.36  #92
|119>   H  13.18  9.86  15.98  #93
|120>   H  11.7  9.31  16.24  #94
|121>   O  6.92  15.29  12.25  #95
|122>   H  7.29  16.05  11.76  #96
|123>   H  7.12  15.5  13.13  #97
|124>   O  7.46  12.45  14.53  #98
|125>   H  7.86  13.33  14.47  #99
|126>   H  6.84  12.44  13.8  #100
|127>   O  10.4  13.32  17.88  #101
|128>   H  10.8  12.59  18.39  #102
|129>   H  9.95  13.71  18.64  #103
|130>   O  8.26  10.4  19.37  #104
|131>   H  7.37  10.79  19.53  #105
|132>   H  8.84  11.17  19.63  #106
|133>   Q  0.6645  14.14$  7.92$  18.06$
|134>   Q  0.6645  14.36$  9.34$  18.58$
|135>   Q  -1.3290  14.45$  8.52$  18.6$
|136>   Q  0.6645  3.69$  9.83$  9.77$
|137>   Q  0.6645  2.95$  8.55$  9.52$
|138>   Q  -1.3290  3.17$  9.21$  9.95$
|139>   Q  0.6645  12.63$  14.53$  6.89$
|140>   Q  0.6645  13.84$  15.54$  6.85$
|141>   Q  -1.3290  13.27$  14.98$  7.22$
|142>   Q  0.6645  14.92$  17.77$  12.03$
|143>   Q  0.6645  14.74$  17.11$  10.59$
|144>   Q  -1.3290  15.15$  17.32$  11.34$
|145>   Q  0.6645  9.22$  16.13$  17.94$
|146>   Q  0.6645  9.45$  17.06$  19.14$
|147>   Q  -1.3290  9.09$  16.44$  18.73$
|148>   Q  0.6645  6.98$  12.96$  1.86$
|149>   Q  0.6645  6.51$  13.07$  3.32$
|150>   Q  -1.3290  7.04$  12.84$  2.7$
|151>   Q  0.6645  20.61$  12.11$  11.13$
|152>   Q  0.6645  19.91$  12.58$  9.85$
|153>   Q  -1.3290  20.22$  12.67$  10.63$
|154>   Q  0.6645  4.91$  11.8$  8.81$
|155>   Q  0.6645  4.36$  10.97$  7.64$
|156>   Q  -1.3290  4.58$  11.12$  8.44$
|157>   Q  0.6645  18.62$  10.3$  7.63$
|158>   Q  0.6645  17.25$  9.8$  7.88$
|159>   Q  -1.3290  17.92$  9.95$  7.42$
|160>   Q  0.6645  9.13$  4.97$  10.97$
|161>   Q  0.6645  7.88$  4.11$  11.43$
|162>   Q  -1.3290  8.72$  4.33$  11.41$
|163>   Q  0.6645  5.1$  12.45$  20.21$
|164>   Q  0.6645  5.99$  12.47$  18.95$
|165>   Q  -1.3290  5.78$  12.28$  19.73$
|166>   Q  0.6645  10.65$  4.14$  8.41$
|167>   Q  0.6645  10.94$  5.62$  8.77$
|168>   Q  -1.3290  11.08$  4.83$  8.78$
|169>   Q  0.6645  12.52$  17.04$  13.56$
|170>   Q  0.6645  11.8$  18.18$  12.9$
|171>   Q  -1.3290  12.37$  17.83$  13.38$
|172>   Q  0.6645  15.6$  19.23$  13.79$
|173>   Q  0.6645  14.15$  19.22$  13.47$
|174>   Q  -1.3290  14.93$  19.33$  13.28$
|175>   Q  0.6645  5.89$  2.48$  11.93$
|176>   Q  0.6645  6.75$  3.36$  12.82$
|177>   Q  -1.3290  6.42$  3.08$  12.09$
|178>   Q  0.6645  16.38$  18.83$  8.15$
|179>   Q  0.6645  15.65$  19.75$  7.16$
|180>   Q  -1.3290  15.99$  19.02$  7.44$
|181>   Q  0.6645  3.33$  11.04$  4.91$
|182>   Q  0.6645  3.32$  12.31$  5.93$
|183>   Q  -1.3290  3.66$  11.62$  5.48$
|184>   Q  0.6645  19.96$  10.29$  15.63$
|185>   Q  0.6645  20.27$  11.82$  15.36$
|186>   Q  -1.3290  20.33$  10.98$  15.24$
|187>   Q  0.6645  5.6$  8.52$  1.82$
|188>   Q  0.6645  5.14$  7.19$  1.43$
|189>   Q  -1.3290  5.02$  7.95$  1.76$
|190>   Q  0.6645  18.25$  17.56$  9.91$
|191>   Q  0.6645  16.69$  17.83$  10.42$
|192>   Q  -1.3290  17.36$  17.73$  9.84$
|193>   Q  0.6645  10.51$  14.31$  6.08$
|194>   Q  0.6645  11.41$  15.02$  4.86$
|195>   Q  -1.3290  11.08$  14.38$  5.38$
|196>   Q  0.6645  11.76$  16.56$  2.89$
|197>   Q  0.6645  12.99$  16.18$  3.73$
|198>   Q  -1.3290  12.17$  16.44$  3.61$
|199>   Q  0.6645  5.46$  3.8$  14.86$
|200>   Q  0.6645  5.81$  5.27$  15.05$
|201>   Q  -1.3290  5.9$  4.49$  14.69$
|202>   Q  0.6645  16.68$  9.08$  11.98$
|203>   Q  0.6645  15.75$  9.31$  10.73$
|204>   Q  -1.3290  16.11$  9.5$  11.46$
|205>   Q  0.6645  16.28$  10.33$  16.59$
|206>   Q  0.6645  17.27$  10.5$  17.7$
|207>   Q  -1.3290  16.88$  10.73$  17.02$
|208>   Q  0.6645  18.46$  13.55$  4.6$
|209>   Q  0.6645  18.6$  15.07$  4.4$
|210>   Q  -1.3290  18.55$  14.25$  4.17$
|211>   Q  0.6645  11.63$  17.41$  20.57$
|212>   Q  0.6645  10.79$  18.48$  21.45$
|213>   Q  -1.3290  11.23$  18.16$  20.74$
|214>   Q  0.6645  16.14$  7.34$  15.89$
|215>   Q  0.6645  16.09$  7.95$  17.35$
|216>   Q  -1.3290  16.45$  7.65$  16.62$
|217>   Q  0.6645  2.69$  14.1$  12.61$
|218>   Q  0.6645  4.21$  13.81$  12.73$
|219>   Q  -1.3290  3.52$  14.32$  12.73$
|220>   Q  0.6645  5.41$  17.45$  13.21$
|221>   Q  0.6645  5.2$  18.89$  12.62$
|222>   Q  -1.3290  5.58$  18.11$  12.71$
|223>   Q  0.6645  3.05$  14.38$  16.09$
|224>   Q  0.6645  3.84$  13.96$  14.86$
|225>   Q  -1.3290  3.47$  13.82$  15.59$
|226>   Q  0.6645  12.72$  12.43$  21.19$
|227>   Q  0.6645  12.42$  13.43$  22.3$
|228>   Q  -1.3290  12.35$  13.13$  21.5$
|229>   Q  0.6645  7.83$  10.41$  4.95$
|230>   Q  0.6645  7.69$  10.99$  3.42$
|231>   Q  -1.3290  7.93$  10.45$  4.07$
|232>   Q  0.6645  8.02$  4.18$  15.26$
|233>   Q  0.6645  8.65$  2.8$  15.34$
|234>   Q  -1.3290  8.57$  3.62$  15.54$
|235>   Q  0.6645  18.22$  9.54$  14.12$
|236>   Q  0.6645  18.91$  8.33$  13.64$
|237>   Q  -1.3290  18.25$  8.78$  13.79$
|238>   Q  0.6645  4.56$  15.17$  19.41$
|239>   Q  0.6645  3.43$  14.32$  19.94$
|240>   Q  -1.3290  3.94$  14.97$  19.94$
|241>   Q  0.6645  7.39$  9.14$  0.2$
|242>   Q  0.6645  7.16$  10.63$  0.66$
|243>   Q  -1.3290  6.93$  9.86$  0.36$
|244>   Q  0.6645  12.19$  9.22$  21.56$
|245>   Q  0.6645  12.63$  8.15$  20.6$
|246>   Q  -1.3290  12.06$  8.67$  20.92$
|247>   Q  0.6645  4.29$  5.61$  5.6$
|248>   Q  0.6645  3.85$  6.86$  4.93$
|249>   Q  -1.3290  3.75$  6.21$  5.46$
|250>   Q  0.6645  12.17$  18.89$  18.14$
|251>   Q  0.6645  12.25$  17.34$  17.83$
|252>   Q  -1.3290  11.94$  18.14$  17.76$
|253>   Q  0.6645  15.29$  7.67$  20.27$
|254>   Q  0.6645  15.83$  7.82$  21.71$
|255>   Q  -1.3290  15.59$  7.38$  21.02$
|256>   Q  0.6645  13.04$  12.39$  2.8$
|257>   Q  0.6645  13.89$  12.25$  1.48$
|258>   Q  -1.3290  13.19$  12.39$  1.95$
|259>   Q  0.6645  16.05$  12.11$  1.7$
|260>   Q  0.6645  15.55$  10.98$  2.55$
|261>   Q  -1.3290  15.72$  11.37$  1.81$
|262>   Q  0.6645  10.22$  20.38$  8.76$
|263>   Q  0.6645  8.86$  20.48$  7.94$
|264>   Q  -1.3290  9.68$  20.59$  8.11$
|265>   Q  0.6645  9.38$  21.08$  11.98$
|266>   Q  0.6645  8.91$  21.99$  13.16$
|267>   Q  -1.3290  8.81$  21.53$  12.46$
|268>   Q  0.6645  10.4$  15.81$  0.5$
|269>   Q  0.6645  10.4$  15.15$  1.85$
|270>   Q  -1.3290  10.78$  15.49$  1.17$
|271>   Q  0.6645  17.04$  4.09$  16.88$
|272>   Q  0.6645  17.01$  5.57$  16.81$
|273>   Q  -1.3290  17.14$  4.82$  16.49$
|274>   Q  0.6645  18.02$  9.83$  19.94$
|275>   Q  0.6645  18.95$  10.74$  19.19$
|276>   Q  -1.3290  18.49$  10.06$  19.28$
|277>   Q  0.6645  5.8$  7.53$  19.12$
|278>   Q  0.6645  6.1$  6.08$  19.25$
|279>   Q  -1.3290  6.17$  6.82$  18.89$
|280>   Q  0.6645  2.5$  9.29$  13.21$
|281>   Q  0.6645  2.24$  9.2$  11.74$
|282>   Q  -1.3290  2.04$  9.12$  12.53$
|283>   Q  0.6645  19.28$  15.77$  13.1$
|284>   Q  0.6645  17.83$  15.83$  13.82$
|285>   Q  -1.3290  18.5$  16.12$  13.38$
|286>   Q  0.6645  12.08$  19.12$  6.57$
|287>   Q  0.6645  12.93$  20.06$  7.59$
|288>   Q  -1.3290  12.78$  19.49$  6.97$
|289>   Q  0.6645  5.21$  17.18$  10.43$
|290>   Q  0.6645  4.87$  15.99$  11.19$
|291>   Q  -1.3290  5.08$  16.39$  10.5$
|292>   Q  0.6645  13.13$  16$  19.78$
|293>   Q  0.6645  12.54$  15.05$  20.72$
|294>   Q  -1.3290  12.75$  15.8$  20.5$
|295>   Q  0.6645  17.32$  13.92$  2.51$
|296>   Q  0.6645  16.81$  14.27$  1.04$
|297>   Q  -1.3290  16.81$  13.87$  1.81$
|298>   Q  0.6645  9.33$  0.97$  11.33$
|299>   Q  0.6645  9.59$  2.44$  11.05$
|300>   Q  -1.3290  9.64$  1.61$  10.91$
|301>   Q  0.6645  6.99$  12.91$  10.16$
|302>   Q  0.6645  6.15$  14.15$  10.17$
|303>   Q  -1.3290  6.39$  13.41$  9.9$
|304>   Q  0.6645  9.27$  19.83$  18.03$
|305>   Q  0.6645  10.21$  19.27$  19.24$
|306>   Q  -1.3290  9.5$  19.59$  18.87$
|307>   Q  0.6645  13.25$  6.93$  1.87$
|308>   Q  0.6645  13.35$  8.48$  2.16$
|309>   Q  -1.3290  13.55$  7.64$  2.23$
|310>   Q  0.6645  18.39$  12.39$  11.19$
|311>   Q  0.6645  16.9$  11.61$  11.3$
|312>   Q  -1.3290  17.5$  12.25$  11.15$
|313>   Q  0.6645  15.23$  4.29$  2.39$
|314>   Q  0.6645  14.35$  3.77$  3.4$
|315>   Q  -1.3290  14.58$  3.88$  2.62$
|316>   Q  0.6645  11.9$  4.11$  4.46$
|317>   Q  0.6645  10.85$  4.32$  3.36$
|318>   Q  -1.3290  11.13$  4.26$  4.14$
|319>   Q  0.6645  3.22$  14.34$  7.02$
|320>   Q  0.6645  1.79$  14.05$  6.72$
|321>   Q  -1.3290  2.58$  13.84$  6.87$
|322>   Q  0.6645  9.46$  2.85$  17.29$
|323>   Q  0.6645  9.86$  1.39$  17.13$
|324>   Q  -1.3290  9.78$  2.12$  17.55$
|325>   Q  0.6645  3.41$  17.12$  14.87$
|326>   Q  0.6645  3.8$  16.03$  13.86$
|327>   Q  -1.3290  3.92$  16.72$  14.36$
|328>   Q  0.6645  12.18$  5.71$  7.33$
|329>   Q  0.6645  13.64$  6.18$  7.45$
|330>   Q  -1.3290  12.9$  6.1$  7.07$
|331>   Q  0.6645  6.54$  13.22$  7.85$
|332>   Q  0.6645  7.23$  12.22$  6.84$
|333>   Q  -1.3290  6.84$  12.92$  7.12$
|334>   Q  0.6645  8.75$  7.13$  0.07$
|335>   Q  0.6645  8.93$  7.74$  1.54$
|336>   Q  -1.3290  8.51$  7.43$  0.85$
|337>   Q  0.6645  16.71$  7.22$  3.22$
|338>   Q  0.6645  15.33$  7.7$  3.37$
|339>   Q  -1.3290  16.11$  7.64$  3.6$
|340>   Q  0.6645  7.44$  20$  16.35$
|341>   Q  0.6645  8.81$  19.98$  15.68$
|342>   Q  -1.3290  8.22$  20.27$  16.26$
|343>   Q  0.6645  13.1$  7.55$  13.99$
|344>   Q  0.6645  14.61$  7.13$  13.79$
|345>   Q  -1.3290  13.93$  7.49$  14.18$
|346>   Q  0.6645  8.43$  2.5$  8.25$
|347>   Q  0.6645  8.12$  3.93$  7.77$
|348>   Q  -1.3290  8.59$  3.29$  8.03$
|349>   Q  0.6645  4.57$  10.41$  17.2$
|350>   Q  0.6645  3.13$  10.38$  17.51$
|351>   Q  -1.3290  3.9$  10.59$  17.65$
|352>   Q  0.6645  3.86$  13.37$  3.87$
|353>   Q  0.6645  2.45$  13.53$  3.06$
|354>   Q  -1.3290  3.3$  13.46$  3.13$
|355>   Q  0.6645  6.67$  7.3$  5$
|356>   Q  0.6645  6.95$  6.3$  6.18$
|357>   Q  -1.3290  6.94$  6.56$  5.36$
|358>   Q  0.6645  9.44$  18.3$  12.45$
|359>   Q  0.6645  9.98$  17.25$  11.52$
|360>   Q  -1.3290  9.97$  18.01$  11.89$
|361>   Q  0.6645  6.68$  13.15$  16.31$
|362>   Q  0.6645  5.25$  12.93$  16.78$
|363>   Q  -1.3290  6.07$  13.1$  16.88$
|364>   Q  0.6645  11.28$  1.62$  12.08$
|365>   Q  0.6645  11.58$  2.47$  13.31$
|366>   Q  -1.3290  11.5$  1.75$  12.87$
|367>   Q  0.6645  16.49$  3.28$  6.96$
|368>   Q  0.6645  17.79$  3.01$  6.21$
|369>   Q  -1.3290  17$  3.25$  6.29$
|370>   Q  0.6645  0.38$  12.17$  15.11$
|371>   Q  0.6645  1.82$  12.69$  15.21$
|372>   Q  -1.3290  1.21$  12.17$  14.94$
|373>   Q  0.6645  15.6$  5.37$  8.84$
|374>   Q  0.6645  16.03$  6.18$  7.67$
|375>   Q  -1.3290  15.66$  6.07$  8.4$
|376>   Q  0.6645  12.79$  4.02$  10.06$
|377>   Q  0.6645  13.85$  3.37$  10.84$
|378>   Q  -1.3290  13.37$  3.47$  10.19$
|379>   Q  0.6645  10.49$  7.59$  20.73$
|380>   Q  0.6645  9.33$  7.21$  19.91$
|381>   Q  -1.3290  9.84$  7.09$  20.54$
|382>   Q  0.6645  14.6$  3.43$  16.44$
|383>   Q  0.6645  15.48$  3.19$  15.28$
|384>   Q  -1.3290  14.81$  3.08$  15.72$
|385>   Q  0.6645  18.76$  12.41$  8.22$
|386>   Q  0.6645  20.23$  12.13$  7.63$
|387>   Q  -1.3290  19.51$  11.99$  8.14$
|388>   Q  0.6645  16.87$  5.5$  14.46$
|389>   Q  0.6645  17.36$  6.95$  13.85$
|390>   Q  -1.3290  16.84$  6.22$  13.98$
|391>   Q  0.6645  18.7$  4.77$  9.79$
|392>   Q  0.6645  18.8$  3.92$  11.15$
|393>   Q  -1.3290  18.48$  4.16$  10.38$
|394>   Q  0.6645  9.98$  4.28$  13.2$
|395>   Q  0.6645  10.33$  4.51$  14.67$
|396>   Q  -1.3290  10.51$  4.4$  13.84$
|397>   Q  0.6645  14.01$  15.4$  17.93$
|398>   Q  0.6645  14.48$  16.87$  18.09$
|399>   Q  -1.3290  13.89$  16.22$  18.07$
|400>   Q  0.6645  16.84$  6.71$  5.5$
|401>   Q  0.6645  17.04$  5.2$  5.87$
|402>   Q  -1.3290  16.97$  6.05$  6$
|403>   Q  0.6645  20.72$  14.44$  11.41$
|404>   Q  0.6645  20.82$  15.94$  11.45$
|405>   Q  -1.3290  20.87$  15.17$  11.78$
|406>   Q  0.6645  16.37$  18.14$  16.97$
|407>   Q  0.6645  16.39$  18$  18.57$
|408>   Q  -1.3290  16.16$  17.85$  17.73$
|409>   Q  0.6645  5.49$  17.41$  4.74$
|410>   Q  0.6645  4.19$  16.8$  5.34$
|411>   Q  -1.3290  5.02$  16.84$  5.21$
|412>   Q  0.6645  3.79$  5.15$  9.31$
|413>   Q  0.6645  4.88$  4.52$  10.26$
|414>   Q  -1.3290  4.41$  4.58$  9.55$
|415>   Q  0.6645  4.66$  6.01$  11.76$
|416>   Q  0.6645  4.75$  4.73$  12.75$
|417>   Q  -1.3290  4.45$  5.26$  12.09$
|418>   Q  0.6645  21.19$  9.55$  11.51$
|419>   Q  0.6645  21.06$  8.14$  11.77$
|420>   Q  -1.3290  21.01$  8.78$  11.29$
|421>   Q  0.6645  15.01$  4.6$  12.09$
|422>   Q  0.6645  16.36$  5.14$  11.81$
|423>   Q  -1.3290  15.75$  4.56$  11.74$
|424>   Q  0.6645  9.42$  17.46$  6.19$
|425>   Q  0.6645  8.26$  16.87$  5.5$
|426>   Q  -1.3290  8.73$  17$  6.16$
|427>   Q  0.6645  6.12$  9.7$  4.47$
|428>   Q  0.6645  4.77$  9.26$  5.01$
|429>   Q  -1.3290  5.53$  9.16$  4.72$
|430>   Q  0.6645  4.33$  6.78$  15.71$
|431>   Q  0.6645  5.58$  6.68$  16.79$
|432>   Q  -1.3290  5.19$  6.77$  16.01$
|433>   Q  0.6645  15.17$  17.56$  6.33$
|434>   Q  0.6645  14.99$  16.81$  4.99$
|435>   Q  -1.3290  15.04$  16.87$  5.85$
|436>   Q  0.6645  11.41$  19.16$  16.24$
|437>   Q  0.6645  11.39$  19.09$  14.72$
|438>   Q  -1.3290  11.16$  19.39$  15.47$
|439>   Q  0.6645  17.22$  14.18$  7.96$
|440>   Q  0.6645  17.09$  13.14$  9.09$
|441>   Q  -1.3290  17.16$  13.41$  8.29$
|442>   Q  0.6645  11.43$  9.61$  1.82$
|443>   Q  0.6645  12.33$  10.92$  1.53$
|444>   Q  -1.3290  12.12$  10.05$  1.51$
|445>   Q  0.6645  6.94$  16.18$  18.72$
|446>   Q  0.6645  6.16$  15$  17.95$
|447>   Q  -1.3290  6.28$  15.76$  18.35$
|448>   Q  0.6645  13.88$  17.97$  8.82$
|449>   Q  0.6645  13.38$  16.55$  8.72$
|450>   Q  -1.3290  13.77$  17.18$  9.09$
|451>   Q  0.6645  20.39$  7.4$  8.18$
|452>   Q  0.6645  21.02$  8.35$  9.34$
|453>   Q  -1.3290  21.02$  7.85$  8.6$
|454>   Q  0.6645  9.2$  8.76$  3.34$
|455>   Q  0.6645  10.29$  7.87$  3.52$
|456>   Q  -1.3290  9.88$  8.41$  3.1$
|457>   Q  0.6645  17.32$  1.76$  13.49$
|458>   Q  0.6645  16.54$  2.93$  12.97$
|459>   Q  -1.3290  16.95$  2.49$  13.55$
|460>   Q  0.6645  18.18$  11.24$  5.61$
|461>   Q  0.6645  17.24$  11.38$  4.5$
|462>   Q  -1.3290  17.96$  11.52$  4.86$
|463>   Q  0.6645  16.49$  10.73$  21.73$
|464>   Q  0.6645  15.74$  10.96$  20.39$
|465>   Q  -1.3290  16.38$  11.04$  20.94$
|466>   Q  0.6645  0.46$  9$  8.11$
|467>   Q  0.6645  1.57$  10.03$  8.54$
|468>   Q  -1.3290  1.05$  9.61$  8.01$
|469>   Q  0.6645  11.52$  6.93$  16.76$
|470>   Q  0.6645  10.13$  7.49$  16.74$
|471>   Q  -1.3290  10.94$  7.4$  16.46$
|472>   Q  0.6645  18.38$  4.25$  13.34$
|473>   Q  0.6645  19.78$  4.23$  14.01$
|474>   Q  -1.3290  19.22$  4.38$  13.4$
|475>   Q  0.6645  15.1$  15.48$  12.07$
|476>   Q  0.6645  15.19$  14.14$  12.76$
|477>   Q  -1.3290  14.79$  14.75$  12.34$
|478>   Q  0.6645  22.56$  10.42$  12.72$
|479>   Q  0.6645  21.41$  10.99$  13.46$
|480>   Q  -1.3290  21.85$  10.84$  12.76$
|481>   Q  0.6645  2.08$  6.52$  15.68$
|482>   Q  0.6645  2$  6.74$  14.22$
|483>   Q  -1.3290  2.37$  6.81$  14.95$
|484>   Q  0.6645  15.62$  15.3$  2.67$
|485>   Q  0.6645  15.21$  16.72$  2.43$
|486>   Q  -1.3290  15.27$  16.04$  2.88$
|487>   Q  0.6645  9.14$  3.47$  5.01$
|488>   Q  0.6645  7.92$  3.52$  4$
|489>   Q  -1.3290  8.37$  3.26$  4.68$
|490>   Q  0.6645  5.73$  4.87$  7.91$
|491>   Q  0.6645  6.61$  4.28$  6.8$
|492>   Q  -1.3290  6.37$  4.87$  7.38$
|493>   Q  0.6645  12.22$  12.77$  4.96$
|494>   Q  0.6645  12.28$  11.29$  4.62$
|495>   Q  -1.3290  12.56$  12.06$  4.57$
|496>   Q  0.6645  14.31$  4.36$  18.89$
|497>   Q  0.6645  12.89$  3.85$  18.55$
|498>   Q  -1.3290  13.64$  4.17$  18.4$
|499>   Q  0.6645  5.36$  17.55$  17.49$
|500>   Q  0.6645  4.65$  18.52$  16.7$
|501>   Q  -1.3290  5.31$  18.27$  17.12$
|502>   Q  0.6645  10.88$  1.5$  9.11$
|503>   Q  0.6645  12.3$  2.2$  9.14$
|504>   Q  -1.3290  11.69$  1.69$  8.85$
|505>   Q  0.6645  16.94$  15.96$  18.03$
|506>   Q  0.6645  17.27$  14.66$  18.87$
|507>   Q  -1.3290  17.35$  15.22$  18.23$
|508>   Q  0.6645  18.47$  8.54$  4.05$
|509>   Q  0.6645  18.65$  8.57$  5.56$
|510>   Q  -1.3290  18.88$  8.48$  4.77$
|511>   Q  0.6645  6.11$  15.67$  15.11$
|512>   Q  0.6645  7.46$  15.73$  15.95$
|513>   Q  -1.3290  6.92$  15.48$  15.34$
|514>   Q  0.6645  13.1$  11.16$  18.77$
|515>   Q  0.6645  14.35$  12.05$  18.52$
|516>   Q  -1.3290  13.87$  11.44$  18.92$
|517>   Q  0.6645  3.33$  10.47$  14.82$
|518>   Q  0.6645  4.69$  9.96$  14.57$
|519>   Q  -1.3290  3.91$  10.16$  14.35$
|520>   Q  0.6645  3.2$  12.08$  18.82$
|521>   Q  0.6645  2.4$  11.81$  20.09$
|522>   Q  -1.3290  2.7$  12.28$  19.46$
|523>   Q  0.6645  17.61$  19.07$  14.18$
|524>   Q  0.6645  16.89$  19.9$  15.29$
|525>   Q  -1.3290  17.2$  19.17$  14.92$
|526>   Q  0.6645  8.98$  6.74$  4.83$
|527>   Q  0.6645  10.32$  5.81$  4.92$
|528>   Q  -1.3290  9.78$  6.48$  5.05$
|529>   Q  0.6645  16.52$  15.89$  6.88$
|530>   Q  0.6645  16.89$  16.55$  8.02$
|531>   Q  -1.3290  17$  15.98$  7.49$
|532>   Q  0.6645  12.91$  4.46$  2.04$
|533>   Q  0.6645  11.69$  4.63$  1.06$
|534>   Q  -1.3290  12.18$  4.8$  1.76$
|535>   Q  0.6645  10.45$  19.35$  5.08$
|536>   Q  0.6645  11.3$  18.08$  4.87$
|537>   Q  -1.3290  10.88$  18.67$  5.33$
|538>   Q  0.6645  18.16$  9.07$  0.66$
|539>   Q  0.6645  16.7$  9.14$  1.39$
|540>   Q  -1.3290  17.31$  8.83$  0.88$
|541>   Q  0.6645  20.1$  5.87$  12.96$
|542>   Q  0.6645  20.93$  6.83$  13.93$
|543>   Q  -1.3290  20.63$  6.54$  13.19$
|544>   Q  0.6645  16.5$  3.61$  9.4$
|545>   Q  0.6645  15.08$  3.07$  9.11$
|546>   Q  -1.3290  15.9$  3.3$  8.93$
|547>   Q  0.6645  3.08$  6.85$  7.64$
|548>   Q  0.6645  2.3$  6.32$  8.93$
|549>   Q  -1.3290  2.91$  6.74$  8.49$
|550>   Q  0.6645  1.03$  10.09$  15.6$
|551>   Q  0.6645  1.88$  8.73$  15.69$
|552>   Q  -1.3290  1.42$  9.42$  15.99$
|553>   Q  0.6645  18.68$  18.24$  12.68$
|554>   Q  0.6645  19.46$  19.58$  12.49$
|555>   Q  -1.3290  18.76$  19.06$  12.62$
|556>   Q  0.6645  16.78$  13.01$  12.8$
|557>   Q  0.6645  16.53$  13.2$  14.28$
|558>   Q  -1.3290  16.34$  12.92$  13.52$
|559>   Q  0.6645  9.47$  14.83$  20.23$
|560>   Q  0.6645  10.39$  13.64$  20.77$
|561>   Q  -1.3290  9.66$  14.04$  20.46$
|562>   Q  0.6645  8.62$  13.9$  2.9$
|563>   Q  0.6645  9.59$  14$  3.82$
|564>   Q  -1.3290  9.23$  14.27$  3.2$
|565>   Q  0.6645  1.51$  7.18$  12.32$
|566>   Q  0.6645  2.48$  5.93$  12.36$
|567>   Q  -1.3290  1.72$  6.36$  12.32$
|568>   Q  0.6645  9.36$  15.52$  7.27$
|569>   Q  0.6645  8.71$  14.06$  7.65$
|570>   Q  -1.3290  9.37$  14.68$  7.51$
|571>   Q  0.6645  7.82$  17.59$  2.68$
|572>   Q  0.6645  8.65$  16.31$  3.06$
|573>   Q  -1.3290  8.43$  17.15$  3.07$
|574>   Q  0.6645  13.76$  3.48$  14.01$
|575>   Q  0.6645  12.66$  4.19$  13.32$
|576>   Q  -1.3290  13.43$  3.89$  13.38$
|577>   Q  0.6645  4.62$  11.66$  13.26$
|578>   Q  0.6645  5.72$  12.11$  12.21$
|579>   Q  -1.3290  5.18$  12.18$  12.88$
|580>   Q  0.6645  13.39$  4.52$  6.04$
|581>   Q  0.6645  13.55$  2.99$  5.63$
|582>   Q  -1.3290  13.46$  3.84$  5.49$
|583>   Q  0.6645  0.59$  14.34$  12.2$
|584>   Q  0.6645  0.8$  13.04$  12.87$
|585>   Q  -1.3290  1.01$  13.66$  12.35$
|586>   Q  0.6645  8.34$  17.79$  14.44$
|587>   Q  0.6645  7.38$  18.42$  13.37$
|588>   Q  -1.3290  8.05$  18.4$  13.91$
|589>   Q  0.6645  5.39$  14.98$  4.9$
|590>   Q  0.6645  6.06$  13.72$  5.4$
|591>   Q  -1.3290  5.64$  14.18$  4.82$
|592>   Q  0.6645  11.2$  9.68$  19.61$
|593>   Q  0.6645  11.32$  10.23$  18.12$
|594>   Q  -1.3290  11.18$  10.27$  18.95$
|595>   Q  0.6645  4.47$  16.11$  8.55$
|596>   Q  0.6645  4.95$  15.84$  7.11$
|597>   Q  -1.3290  4.43$  15.77$  7.76$
|598>   Q  0.6645  5.89$  9.74$  8.91$
|599>   Q  0.6645  6.41$  8.48$  9.37$
|600>   Q  -1.3290  6.44$  9.16$  8.92$
|601>   Q  0.6645  2.33$  17.88$  11.52$
|602>   Q  0.6645  2.49$  16.37$  12$
|603>   Q  -1.3290  2.12$  17.14$  11.93$
|604>   Q  0.6645  5.54$  19.64$  10.33$
|605>   Q  0.6645  5.92$  19.06$  9.03$
|606>   Q  -1.3290  5.36$  19.23$  9.63$
|607>   Q  0.6645  7.57$  18.35$  7.67$
|608>   Q  0.6645  6.76$  19.37$  7.02$
|609>   Q  -1.3290  7.07$  19.01$  7.68$
|610>   Q  0.6645  13.67$  5.67$  17.37$
|611>   Q  0.6645  13.78$  6.77$  16.13$
|612>   Q  -1.3290  13.71$  6.44$  16.95$
|613>   Q  0.6645  6.94$  12.56$  21.25$
|614>   Q  0.6645  8.13$  13.55$  21.64$
|615>   Q  -1.3290  7.46$  12.99$  21.78$
|616>   Q  0.6645  10.21$  19.51$  10.77$
|617>   Q  0.6645  11.25$  20.46$  10.45$
|618>   Q  -1.3290  10.5$  20.27$  10.65$
|619>   Q  0.6645  1.94$  12.9$  8.95$
|620>   Q  0.6645  1.51$  13.25$  10.27$
|621>   Q  -1.3290  1.42$  12.9$  9.54$
|622>   Q  0.6645  5.4$  9.26$  20.8$
|623>   Q  0.6645  4.61$  9.62$  19.59$
|624>   Q  -1.3290  4.88$  9.09$  20.18$
|625>   Q  0.6645  19.5$  9.16$  17.21$
|626>   Q  0.6645  18.48$  8.29$  16.36$
|627>   Q  -1.3290  19.21$  8.73$  16.53$
|628>   Q  0.6645  19.98$  5.09$  7.66$
|629>   Q  0.6645  18.65$  5.91$  7.36$
|630>   Q  -1.3290  19.33$  5.62$  7.82$
|631>   Q  0.6645  17.37$  14.45$  16.5$
|632>   Q  0.6645  17.29$  12.94$  16.14$
|633>   Q  -1.3290  17.21$  13.78$  16$
|634> *
|635> 
|636>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.330000   11.770000   12.850000
  H      9.800000   12.460000   12.120000
  H     10.320000   12.280000   13.790000
  C     11.740000   11.320000   12.310000
  H     12.510000   12.110000   12.310000
  H     12.170000   10.640000   13.070000
  C     11.680000   10.560000   10.980000
  H     11.220000    9.620000   11.280000
  H     12.640000   10.190000   10.590000
  C     10.880000   11.230000    9.880000
  H     11.340000   12.150000    9.710000
  H      9.820000   11.390000   10.110000
  O     10.900000   10.530000    8.580000
  H     11.830000   10.580000    8.240000
  O      9.430000   10.660000   12.980000
  H      9.740000   10.280000   13.840000
  O      8.090000    8.110000   12.170000
  H      8.190000    7.600000   11.320000
  H      8.490000    8.990000   12.090000
  O     13.730000    9.920000    7.380000
  H     13.990000   10.820000    7.230000
  H     13.590000    9.480000    6.510000
  O      8.750000   10.370000   16.370000
  H      8.750000   10.930000   17.220000
  H      8.370000   10.990000   15.780000
  O      9.700000   14.860000   13.650000
  H      9.390000   14.950000   12.730000
  H     10.650000   14.830000   13.670000
  O     12.420000   12.810000   15.900000
  H     11.880000   13.120000   16.610000
  H     12.230000   11.900000   15.670000
  O     10.760000    7.690000   13.460000
  H      9.960000    7.430000   12.970000
  H     10.560000    7.520000   14.400000
  O     15.280000   10.690000    4.430000
  H     15.220000    9.720000    4.590000
  H     14.650000   11.120000    4.990000
  O      8.220000    6.370000    9.700000
  H      8.820000    6.570000    8.950000
  H      7.400000    5.910000    9.350000
  O      8.890000    7.850000   18.260000
  H      8.660000    8.740000   18.450000
  H      8.050000    7.320000   18.200000
  O      9.460000   16.540000   15.830000
  H     10.320000   17.010000   16.030000
  H      9.630000   15.840000   15.190000
  O      5.740000    9.500000   16.160000
  H      6.660000    9.640000   16.290000
  H      5.690000    8.600000   15.760000
  O     13.170000    8.290000    5.140000
  H     13.270000    7.780000    4.290000
  H     13.060000    7.700000    5.890000
  O     12.960000   13.770000   10.050000
  H     13.530000   14.220000   10.670000
  H     13.250000   13.900000    9.160000
  O     12.440000   14.890000   14.020000
  H     12.580000   14.240000   14.720000
  H     13.090000   14.910000   13.350000
  O      8.160000   10.690000    6.720000
  H      9.110000   10.510000    6.820000
  H      7.790000   10.110000    7.320000
  O     14.480000   13.810000   17.520000
  H     15.390000   13.860000   17.230000
  H     13.990000   13.350000   16.850000
  O     10.780000   10.160000    5.230000
  H     11.310000    9.380000    5.300000
  H     10.110000   10.060000    4.550000
  O     10.360000    7.360000    7.870000
  H     10.240000    7.250000    6.910000
  H     10.480000    8.310000    7.980000
  O     14.560000   10.390000   14.760000
  H     14.830000    9.740000   14.090000
  H     14.860000   11.230000   14.370000
  O      5.420000    7.490000   10.830000
  H      4.680000    8.090000   10.770000
  H      5.940000    7.700000   11.600000
  O      8.120000    7.930000   15.130000
  H      8.080000    8.160000   14.180000
  H      8.540000    8.730000   15.480000
  O     15.820000    9.020000    8.810000
  H     15.770000    8.050000    8.690000
  H     15.050000    9.250000    8.210000
  O      6.920000   11.070000   11.090000
  H      7.690000   11.080000   11.760000
  H      7.200000   10.520000   10.360000
  O     10.150000   15.200000   10.670000
  H     11.000000   14.710000   10.800000
  H      9.860000   15.000000    9.810000
  O     14.500000   12.500000    7.670000
  H     14.070000   13.330000    7.420000
  H     15.440000   12.690000    7.810000
  O     12.300000   10.050000   16.360000
  H     13.180000    9.860000   15.980000
  H     11.700000    9.310000   16.240000
  O      6.920000   15.290000   12.250000
  H      7.290000   16.050000   11.760000
  H      7.120000   15.500000   13.130000
  O      7.460000   12.450000   14.530000
  H      7.860000   13.330000   14.470000
  H      6.840000   12.440000   13.800000
  O     10.400000   13.320000   17.880000
  H     10.800000   12.590000   18.390000
  H      9.950000   13.710000   18.640000
  O      8.260000   10.400000   19.370000
  H      7.370000   10.790000   19.530000
  H      8.840000   11.170000   19.630000
  Q     14.140000    7.920000   18.060000
  Q     14.360000    9.340000   18.580000
  Q     14.450000    8.520000   18.600000
  Q      3.690000    9.830000    9.770000
  Q      2.950000    8.550000    9.520000
  Q      3.170000    9.210000    9.950000
  Q     12.630000   14.530000    6.890000
  Q     13.840000   15.540000    6.850000
  Q     13.270000   14.980000    7.220000
  Q     14.920000   17.770000   12.030000
  Q     14.740000   17.110000   10.590000
  Q     15.150000   17.320000   11.340000
  Q      9.220000   16.130000   17.940000
  Q      9.450000   17.060000   19.140000
  Q      9.090000   16.440000   18.730000
  Q      6.980000   12.960000    1.860000
  Q      6.510000   13.070000    3.320000
  Q      7.040000   12.840000    2.700000
  Q     20.610000   12.110000   11.130000
  Q     19.910000   12.580000    9.850000
  Q     20.220000   12.670000   10.630000
  Q      4.910000   11.800000    8.810000
  Q      4.360000   10.970000    7.640000
  Q      4.580000   11.120000    8.440000
  Q     18.620000   10.300000    7.630000
  Q     17.250000    9.800000    7.880000
  Q     17.920000    9.950000    7.420000
  Q      9.130000    4.970000   10.970000
  Q      7.880000    4.110000   11.430000
  Q      8.720000    4.330000   11.410000
  Q      5.100000   12.450000   20.210000
  Q      5.990000   12.470000   18.950000
  Q      5.780000   12.280000   19.730000
  Q     10.650000    4.140000    8.410000
  Q     10.940000    5.620000    8.770000
  Q     11.080000    4.830000    8.780000
  Q     12.520000   17.040000   13.560000
  Q     11.800000   18.180000   12.900000
  Q     12.370000   17.830000   13.380000
  Q     15.600000   19.230000   13.790000
  Q     14.150000   19.220000   13.470000
  Q     14.930000   19.330000   13.280000
  Q      5.890000    2.480000   11.930000
  Q      6.750000    3.360000   12.820000
  Q      6.420000    3.080000   12.090000
  Q     16.380000   18.830000    8.150000
  Q     15.650000   19.750000    7.160000
  Q     15.990000   19.020000    7.440000
  Q      3.330000   11.040000    4.910000
  Q      3.320000   12.310000    5.930000
  Q      3.660000   11.620000    5.480000
  Q     19.960000   10.290000   15.630000
  Q     20.270000   11.820000   15.360000
  Q     20.330000   10.980000   15.240000
  Q      5.600000    8.520000    1.820000
  Q      5.140000    7.190000    1.430000
  Q      5.020000    7.950000    1.760000
  Q     18.250000   17.560000    9.910000
  Q     16.690000   17.830000   10.420000
  Q     17.360000   17.730000    9.840000
  Q     10.510000   14.310000    6.080000
  Q     11.410000   15.020000    4.860000
  Q     11.080000   14.380000    5.380000
  Q     11.760000   16.560000    2.890000
  Q     12.990000   16.180000    3.730000
  Q     12.170000   16.440000    3.610000
  Q      5.460000    3.800000   14.860000
  Q      5.810000    5.270000   15.050000
  Q      5.900000    4.490000   14.690000
  Q     16.680000    9.080000   11.980000
  Q     15.750000    9.310000   10.730000
  Q     16.110000    9.500000   11.460000
  Q     16.280000   10.330000   16.590000
  Q     17.270000   10.500000   17.700000
  Q     16.880000   10.730000   17.020000
  Q     18.460000   13.550000    4.600000
  Q     18.600000   15.070000    4.400000
  Q     18.550000   14.250000    4.170000
  Q     11.630000   17.410000   20.570000
  Q     10.790000   18.480000   21.450000
  Q     11.230000   18.160000   20.740000
  Q     16.140000    7.340000   15.890000
  Q     16.090000    7.950000   17.350000
  Q     16.450000    7.650000   16.620000
  Q      2.690000   14.100000   12.610000
  Q      4.210000   13.810000   12.730000
  Q      3.520000   14.320000   12.730000
  Q      5.410000   17.450000   13.210000
  Q      5.200000   18.890000   12.620000
  Q      5.580000   18.110000   12.710000
  Q      3.050000   14.380000   16.090000
  Q      3.840000   13.960000   14.860000
  Q      3.470000   13.820000   15.590000
  Q     12.720000   12.430000   21.190000
  Q     12.420000   13.430000   22.300000
  Q     12.350000   13.130000   21.500000
  Q      7.830000   10.410000    4.950000
  Q      7.690000   10.990000    3.420000
  Q      7.930000   10.450000    4.070000
  Q      8.020000    4.180000   15.260000
  Q      8.650000    2.800000   15.340000
  Q      8.570000    3.620000   15.540000
  Q     18.220000    9.540000   14.120000
  Q     18.910000    8.330000   13.640000
  Q     18.250000    8.780000   13.790000
  Q      4.560000   15.170000   19.410000
  Q      3.430000   14.320000   19.940000
  Q      3.940000   14.970000   19.940000
  Q      7.390000    9.140000    0.200000
  Q      7.160000   10.630000    0.660000
  Q      6.930000    9.860000    0.360000
  Q     12.190000    9.220000   21.560000
  Q     12.630000    8.150000   20.600000
  Q     12.060000    8.670000   20.920000
  Q      4.290000    5.610000    5.600000
  Q      3.850000    6.860000    4.930000
  Q      3.750000    6.210000    5.460000
  Q     12.170000   18.890000   18.140000
  Q     12.250000   17.340000   17.830000
  Q     11.940000   18.140000   17.760000
  Q     15.290000    7.670000   20.270000
  Q     15.830000    7.820000   21.710000
  Q     15.590000    7.380000   21.020000
  Q     13.040000   12.390000    2.800000
  Q     13.890000   12.250000    1.480000
  Q     13.190000   12.390000    1.950000
  Q     16.050000   12.110000    1.700000
  Q     15.550000   10.980000    2.550000
  Q     15.720000   11.370000    1.810000
  Q     10.220000   20.380000    8.760000
  Q      8.860000   20.480000    7.940000
  Q      9.680000   20.590000    8.110000
  Q      9.380000   21.080000   11.980000
  Q      8.910000   21.990000   13.160000
  Q      8.810000   21.530000   12.460000
  Q     10.400000   15.810000    0.500000
  Q     10.400000   15.150000    1.850000
  Q     10.780000   15.490000    1.170000
  Q     17.040000    4.090000   16.880000
  Q     17.010000    5.570000   16.810000
  Q     17.140000    4.820000   16.490000
  Q     18.020000    9.830000   19.940000
  Q     18.950000   10.740000   19.190000
  Q     18.490000   10.060000   19.280000
  Q      5.800000    7.530000   19.120000
  Q      6.100000    6.080000   19.250000
  Q      6.170000    6.820000   18.890000
  Q      2.500000    9.290000   13.210000
  Q      2.240000    9.200000   11.740000
  Q      2.040000    9.120000   12.530000
  Q     19.280000   15.770000   13.100000
  Q     17.830000   15.830000   13.820000
  Q     18.500000   16.120000   13.380000
  Q     12.080000   19.120000    6.570000
  Q     12.930000   20.060000    7.590000
  Q     12.780000   19.490000    6.970000
  Q      5.210000   17.180000   10.430000
  Q      4.870000   15.990000   11.190000
  Q      5.080000   16.390000   10.500000
  Q     13.130000   16.000000   19.780000
  Q     12.540000   15.050000   20.720000
  Q     12.750000   15.800000   20.500000
  Q     17.320000   13.920000    2.510000
  Q     16.810000   14.270000    1.040000
  Q     16.810000   13.870000    1.810000
  Q      9.330000    0.970000   11.330000
  Q      9.590000    2.440000   11.050000
  Q      9.640000    1.610000   10.910000
  Q      6.990000   12.910000   10.160000
  Q      6.150000   14.150000   10.170000
  Q      6.390000   13.410000    9.900000
  Q      9.270000   19.830000   18.030000
  Q     10.210000   19.270000   19.240000
  Q      9.500000   19.590000   18.870000
  Q     13.250000    6.930000    1.870000
  Q     13.350000    8.480000    2.160000
  Q     13.550000    7.640000    2.230000
  Q     18.390000   12.390000   11.190000
  Q     16.900000   11.610000   11.300000
  Q     17.500000   12.250000   11.150000
  Q     15.230000    4.290000    2.390000
  Q     14.350000    3.770000    3.400000
  Q     14.580000    3.880000    2.620000
  Q     11.900000    4.110000    4.460000
  Q     10.850000    4.320000    3.360000
  Q     11.130000    4.260000    4.140000
  Q      3.220000   14.340000    7.020000
  Q      1.790000   14.050000    6.720000
  Q      2.580000   13.840000    6.870000
  Q      9.460000    2.850000   17.290000
  Q      9.860000    1.390000   17.130000
  Q      9.780000    2.120000   17.550000
  Q      3.410000   17.120000   14.870000
  Q      3.800000   16.030000   13.860000
  Q      3.920000   16.720000   14.360000
  Q     12.180000    5.710000    7.330000
  Q     13.640000    6.180000    7.450000
  Q     12.900000    6.100000    7.070000
  Q      6.540000   13.220000    7.850000
  Q      7.230000   12.220000    6.840000
  Q      6.840000   12.920000    7.120000
  Q      8.750000    7.130000    0.070000
  Q      8.930000    7.740000    1.540000
  Q      8.510000    7.430000    0.850000
  Q     16.710000    7.220000    3.220000
  Q     15.330000    7.700000    3.370000
  Q     16.110000    7.640000    3.600000
  Q      7.440000   20.000000   16.350000
  Q      8.810000   19.980000   15.680000
  Q      8.220000   20.270000   16.260000
  Q     13.100000    7.550000   13.990000
  Q     14.610000    7.130000   13.790000
  Q     13.930000    7.490000   14.180000
  Q      8.430000    2.500000    8.250000
  Q      8.120000    3.930000    7.770000
  Q      8.590000    3.290000    8.030000
  Q      4.570000   10.410000   17.200000
  Q      3.130000   10.380000   17.510000
  Q      3.900000   10.590000   17.650000
  Q      3.860000   13.370000    3.870000
  Q      2.450000   13.530000    3.060000
  Q      3.300000   13.460000    3.130000
  Q      6.670000    7.300000    5.000000
  Q      6.950000    6.300000    6.180000
  Q      6.940000    6.560000    5.360000
  Q      9.440000   18.300000   12.450000
  Q      9.980000   17.250000   11.520000
  Q      9.970000   18.010000   11.890000
  Q      6.680000   13.150000   16.310000
  Q      5.250000   12.930000   16.780000
  Q      6.070000   13.100000   16.880000
  Q     11.280000    1.620000   12.080000
  Q     11.580000    2.470000   13.310000
  Q     11.500000    1.750000   12.870000
  Q     16.490000    3.280000    6.960000
  Q     17.790000    3.010000    6.210000
  Q     17.000000    3.250000    6.290000
  Q      0.380000   12.170000   15.110000
  Q      1.820000   12.690000   15.210000
  Q      1.210000   12.170000   14.940000
  Q     15.600000    5.370000    8.840000
  Q     16.030000    6.180000    7.670000
  Q     15.660000    6.070000    8.400000
  Q     12.790000    4.020000   10.060000
  Q     13.850000    3.370000   10.840000
  Q     13.370000    3.470000   10.190000
  Q     10.490000    7.590000   20.730000
  Q      9.330000    7.210000   19.910000
  Q      9.840000    7.090000   20.540000
  Q     14.600000    3.430000   16.440000
  Q     15.480000    3.190000   15.280000
  Q     14.810000    3.080000   15.720000
  Q     18.760000   12.410000    8.220000
  Q     20.230000   12.130000    7.630000
  Q     19.510000   11.990000    8.140000
  Q     16.870000    5.500000   14.460000
  Q     17.360000    6.950000   13.850000
  Q     16.840000    6.220000   13.980000
  Q     18.700000    4.770000    9.790000
  Q     18.800000    3.920000   11.150000
  Q     18.480000    4.160000   10.380000
  Q      9.980000    4.280000   13.200000
  Q     10.330000    4.510000   14.670000
  Q     10.510000    4.400000   13.840000
  Q     14.010000   15.400000   17.930000
  Q     14.480000   16.870000   18.090000
  Q     13.890000   16.220000   18.070000
  Q     16.840000    6.710000    5.500000
  Q     17.040000    5.200000    5.870000
  Q     16.970000    6.050000    6.000000
  Q     20.720000   14.440000   11.410000
  Q     20.820000   15.940000   11.450000
  Q     20.870000   15.170000   11.780000
  Q     16.370000   18.140000   16.970000
  Q     16.390000   18.000000   18.570000
  Q     16.160000   17.850000   17.730000
  Q      5.490000   17.410000    4.740000
  Q      4.190000   16.800000    5.340000
  Q      5.020000   16.840000    5.210000
  Q      3.790000    5.150000    9.310000
  Q      4.880000    4.520000   10.260000
  Q      4.410000    4.580000    9.550000
  Q      4.660000    6.010000   11.760000
  Q      4.750000    4.730000   12.750000
  Q      4.450000    5.260000   12.090000
  Q     21.190000    9.550000   11.510000
  Q     21.060000    8.140000   11.770000
  Q     21.010000    8.780000   11.290000
  Q     15.010000    4.600000   12.090000
  Q     16.360000    5.140000   11.810000
  Q     15.750000    4.560000   11.740000
  Q      9.420000   17.460000    6.190000
  Q      8.260000   16.870000    5.500000
  Q      8.730000   17.000000    6.160000
  Q      6.120000    9.700000    4.470000
  Q      4.770000    9.260000    5.010000
  Q      5.530000    9.160000    4.720000
  Q      4.330000    6.780000   15.710000
  Q      5.580000    6.680000   16.790000
  Q      5.190000    6.770000   16.010000
  Q     15.170000   17.560000    6.330000
  Q     14.990000   16.810000    4.990000
  Q     15.040000   16.870000    5.850000
  Q     11.410000   19.160000   16.240000
  Q     11.390000   19.090000   14.720000
  Q     11.160000   19.390000   15.470000
  Q     17.220000   14.180000    7.960000
  Q     17.090000   13.140000    9.090000
  Q     17.160000   13.410000    8.290000
  Q     11.430000    9.610000    1.820000
  Q     12.330000   10.920000    1.530000
  Q     12.120000   10.050000    1.510000
  Q      6.940000   16.180000   18.720000
  Q      6.160000   15.000000   17.950000
  Q      6.280000   15.760000   18.350000
  Q     13.880000   17.970000    8.820000
  Q     13.380000   16.550000    8.720000
  Q     13.770000   17.180000    9.090000
  Q     20.390000    7.400000    8.180000
  Q     21.020000    8.350000    9.340000
  Q     21.020000    7.850000    8.600000
  Q      9.200000    8.760000    3.340000
  Q     10.290000    7.870000    3.520000
  Q      9.880000    8.410000    3.100000
  Q     17.320000    1.760000   13.490000
  Q     16.540000    2.930000   12.970000
  Q     16.950000    2.490000   13.550000
  Q     18.180000   11.240000    5.610000
  Q     17.240000   11.380000    4.500000
  Q     17.960000   11.520000    4.860000
  Q     16.490000   10.730000   21.730000
  Q     15.740000   10.960000   20.390000
  Q     16.380000   11.040000   20.940000
  Q      0.460000    9.000000    8.110000
  Q      1.570000   10.030000    8.540000
  Q      1.050000    9.610000    8.010000
  Q     11.520000    6.930000   16.760000
  Q     10.130000    7.490000   16.740000
  Q     10.940000    7.400000   16.460000
  Q     18.380000    4.250000   13.340000
  Q     19.780000    4.230000   14.010000
  Q     19.220000    4.380000   13.400000
  Q     15.100000   15.480000   12.070000
  Q     15.190000   14.140000   12.760000
  Q     14.790000   14.750000   12.340000
  Q     22.560000   10.420000   12.720000
  Q     21.410000   10.990000   13.460000
  Q     21.850000   10.840000   12.760000
  Q      2.080000    6.520000   15.680000
  Q      2.000000    6.740000   14.220000
  Q      2.370000    6.810000   14.950000
  Q     15.620000   15.300000    2.670000
  Q     15.210000   16.720000    2.430000
  Q     15.270000   16.040000    2.880000
  Q      9.140000    3.470000    5.010000
  Q      7.920000    3.520000    4.000000
  Q      8.370000    3.260000    4.680000
  Q      5.730000    4.870000    7.910000
  Q      6.610000    4.280000    6.800000
  Q      6.370000    4.870000    7.380000
  Q     12.220000   12.770000    4.960000
  Q     12.280000   11.290000    4.620000
  Q     12.560000   12.060000    4.570000
  Q     14.310000    4.360000   18.890000
  Q     12.890000    3.850000   18.550000
  Q     13.640000    4.170000   18.400000
  Q      5.360000   17.550000   17.490000
  Q      4.650000   18.520000   16.700000
  Q      5.310000   18.270000   17.120000
  Q     10.880000    1.500000    9.110000
  Q     12.300000    2.200000    9.140000
  Q     11.690000    1.690000    8.850000
  Q     16.940000   15.960000   18.030000
  Q     17.270000   14.660000   18.870000
  Q     17.350000   15.220000   18.230000
  Q     18.470000    8.540000    4.050000
  Q     18.650000    8.570000    5.560000
  Q     18.880000    8.480000    4.770000
  Q      6.110000   15.670000   15.110000
  Q      7.460000   15.730000   15.950000
  Q      6.920000   15.480000   15.340000
  Q     13.100000   11.160000   18.770000
  Q     14.350000   12.050000   18.520000
  Q     13.870000   11.440000   18.920000
  Q      3.330000   10.470000   14.820000
  Q      4.690000    9.960000   14.570000
  Q      3.910000   10.160000   14.350000
  Q      3.200000   12.080000   18.820000
  Q      2.400000   11.810000   20.090000
  Q      2.700000   12.280000   19.460000
  Q     17.610000   19.070000   14.180000
  Q     16.890000   19.900000   15.290000
  Q     17.200000   19.170000   14.920000
  Q      8.980000    6.740000    4.830000
  Q     10.320000    5.810000    4.920000
  Q      9.780000    6.480000    5.050000
  Q     16.520000   15.890000    6.880000
  Q     16.890000   16.550000    8.020000
  Q     17.000000   15.980000    7.490000
  Q     12.910000    4.460000    2.040000
  Q     11.690000    4.630000    1.060000
  Q     12.180000    4.800000    1.760000
  Q     10.450000   19.350000    5.080000
  Q     11.300000   18.080000    4.870000
  Q     10.880000   18.670000    5.330000
  Q     18.160000    9.070000    0.660000
  Q     16.700000    9.140000    1.390000
  Q     17.310000    8.830000    0.880000
  Q     20.100000    5.870000   12.960000
  Q     20.930000    6.830000   13.930000
  Q     20.630000    6.540000   13.190000
  Q     16.500000    3.610000    9.400000
  Q     15.080000    3.070000    9.110000
  Q     15.900000    3.300000    8.930000
  Q      3.080000    6.850000    7.640000
  Q      2.300000    6.320000    8.930000
  Q      2.910000    6.740000    8.490000
  Q      1.030000   10.090000   15.600000
  Q      1.880000    8.730000   15.690000
  Q      1.420000    9.420000   15.990000
  Q     18.680000   18.240000   12.680000
  Q     19.460000   19.580000   12.490000
  Q     18.760000   19.060000   12.620000
  Q     16.780000   13.010000   12.800000
  Q     16.530000   13.200000   14.280000
  Q     16.340000   12.920000   13.520000
  Q      9.470000   14.830000   20.230000
  Q     10.390000   13.640000   20.770000
  Q      9.660000   14.040000   20.460000
  Q      8.620000   13.900000    2.900000
  Q      9.590000   14.000000    3.820000
  Q      9.230000   14.270000    3.200000
  Q      1.510000    7.180000   12.320000
  Q      2.480000    5.930000   12.360000
  Q      1.720000    6.360000   12.320000
  Q      9.360000   15.520000    7.270000
  Q      8.710000   14.060000    7.650000
  Q      9.370000   14.680000    7.510000
  Q      7.820000   17.590000    2.680000
  Q      8.650000   16.310000    3.060000
  Q      8.430000   17.150000    3.070000
  Q     13.760000    3.480000   14.010000
  Q     12.660000    4.190000   13.320000
  Q     13.430000    3.890000   13.380000
  Q      4.620000   11.660000   13.260000
  Q      5.720000   12.110000   12.210000
  Q      5.180000   12.180000   12.880000
  Q     13.390000    4.520000    6.040000
  Q     13.550000    2.990000    5.630000
  Q     13.460000    3.840000    5.490000
  Q      0.590000   14.340000   12.200000
  Q      0.800000   13.040000   12.870000
  Q      1.010000   13.660000   12.350000
  Q      8.340000   17.790000   14.440000
  Q      7.380000   18.420000   13.370000
  Q      8.050000   18.400000   13.910000
  Q      5.390000   14.980000    4.900000
  Q      6.060000   13.720000    5.400000
  Q      5.640000   14.180000    4.820000
  Q     11.200000    9.680000   19.610000
  Q     11.320000   10.230000   18.120000
  Q     11.180000   10.270000   18.950000
  Q      4.470000   16.110000    8.550000
  Q      4.950000   15.840000    7.110000
  Q      4.430000   15.770000    7.760000
  Q      5.890000    9.740000    8.910000
  Q      6.410000    8.480000    9.370000
  Q      6.440000    9.160000    8.920000
  Q      2.330000   17.880000   11.520000
  Q      2.490000   16.370000   12.000000
  Q      2.120000   17.140000   11.930000
  Q      5.540000   19.640000   10.330000
  Q      5.920000   19.060000    9.030000
  Q      5.360000   19.230000    9.630000
  Q      7.570000   18.350000    7.670000
  Q      6.760000   19.370000    7.020000
  Q      7.070000   19.010000    7.680000
  Q     13.670000    5.670000   17.370000
  Q     13.780000    6.770000   16.130000
  Q     13.710000    6.440000   16.950000
  Q      6.940000   12.560000   21.250000
  Q      8.130000   13.550000   21.640000
  Q      7.460000   12.990000   21.780000
  Q     10.210000   19.510000   10.770000
  Q     11.250000   20.460000   10.450000
  Q     10.500000   20.270000   10.650000
  Q      1.940000   12.900000    8.950000
  Q      1.510000   13.250000   10.270000
  Q      1.420000   12.900000    9.540000
  Q      5.400000    9.260000   20.800000
  Q      4.610000    9.620000   19.590000
  Q      4.880000    9.090000   20.180000
  Q     19.500000    9.160000   17.210000
  Q     18.480000    8.290000   16.360000
  Q     19.210000    8.730000   16.530000
  Q     19.980000    5.090000    7.660000
  Q     18.650000    5.910000    7.360000
  Q     19.330000    5.620000    7.820000
  Q     17.370000   14.450000   16.500000
  Q     17.290000   12.940000   16.140000
  Q     17.210000   13.780000   16.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.520871   22.242077   24.282981
   1 H     1.0000    0     1.008   18.519316   23.545988   22.903481
   2 H     1.0000    0     1.008   19.501974   23.205837   26.059323
   3 C     6.0000    0    12.011   22.185385   21.391700   23.262529
   4 H     1.0000    0     1.008   23.640474   22.884583   23.262529
   5 H     1.0000    0     1.008   22.997967   20.106686   24.698721
   6 C     6.0000    0    12.011   22.072001   19.955508   20.749193
   7 H     1.0000    0     1.008   21.202727   18.179165   21.316111
   8 H     1.0000    0     1.008   23.886138   19.256309   20.012200
   9 C     6.0000    0    12.011   20.560220   21.221624   18.670494
  10 H     1.0000    0     1.008   21.429494   22.960173   18.349241
  11 H     1.0000    0     1.008   18.557111   21.523981   19.105131
  12 O     8.0000    0    15.999   20.598015   19.898816   16.213850
  13 H     1.0000    0     1.008   22.355460   19.993302   15.571343
  14 O     8.0000    0    15.999   17.820117   20.144481   24.528645
  15 H     1.0000    0     1.008   18.405933   19.426385   26.153810
  16 O     8.0000    0    15.999   15.287884   15.325679   22.997967
  17 H     1.0000    0     1.008   15.476857   14.361919   21.391700
  18 H     1.0000    0     1.008   16.043775   16.988638   22.846789
  19 O     8.0000    0    15.999   25.945940   18.746083   13.946179
  20 H     1.0000    0     1.008   26.437269   20.446837   13.662720
  21 H     1.0000    0     1.008   25.681378   17.914604   12.302117
  22 O     8.0000    0    15.999   16.535104   19.596460   30.934817
  23 H     1.0000    0     1.008   16.535104   20.654707   32.541084
  24 H     1.0000    0     1.008   15.817008   20.768090   29.819878
  25 O     8.0000    0    15.999   18.330343   28.081330   25.794762
  26 H     1.0000    0     1.008   17.744528   28.251406   24.056214
  27 H     1.0000    0     1.008   20.125583   28.024639   25.832556
  28 O     8.0000    0    15.999   23.470399   24.207392   30.046646
  29 H     1.0000    0     1.008   22.449946   24.793207   31.388351
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  31 O     8.0000    0    15.999   20.333453   14.531994   25.435714
  32 H     1.0000    0     1.008   18.821672   14.040665   24.509748
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 310 Q     0.6645    0     0.000   31.577324   13.643823    6.084918
 311 Q     0.6645    0     0.000   28.969502   14.550891    6.368377
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 332 Q     0.6645    0     0.000   18.859467   32.597776   21.769645
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 335 Q     0.6645    0     0.000    9.921062   24.434159   31.709605
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 337 Q     0.6645    0     0.000   21.316111    3.061356   22.827892
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 349 Q     0.6645    0     0.000   24.169597    7.596699   19.010645
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 359 Q     0.6645    0     0.000   38.229160   22.922378   14.418610
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 368 Q     0.6645    0     0.000   19.520871    8.522665   27.722282
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 406 Q     0.6645    0     0.000   28.667145   33.183591   11.961966
 407 Q     0.6645    0     0.000   28.326995   31.766296    9.429733
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 414 Q    -1.3290    0     0.000   32.427700   25.341227   15.665830
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 416 Q     0.6645    0     0.000   23.300323   20.635809    2.891281
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 419 Q     0.6645    0     0.000   11.640713   28.345892   33.920584
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 431 Q     0.6645    0     0.000   31.256070    5.536898   24.509748
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 437 Q     0.6645    0     0.000   29.744289   20.711398   38.531516
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 478 Q     0.6645    0     0.000   32.011961   30.160029   34.071762
 479 Q     0.6645    0     0.000   32.635570   27.703385   35.659132
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 485 Q     0.6645    0     0.000   14.097357   29.725392   30.141132
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 487 Q     0.6645    0     0.000   24.755412   21.089344   35.470160
 488 Q     0.6645    0     0.000   27.117570   22.771200   34.997728
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 491 Q     0.6645    0     0.000    8.862816   18.821672   27.533310
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 496 Q     0.6645    0     0.000   33.278077   36.037077   26.796317
 497 Q     0.6645    0     0.000   31.917474   37.605550   28.893913
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 500 Q     0.6645    0     0.000   19.501974   10.979309    9.297453
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 503 Q     0.6645    0     0.000   31.917474   31.274968   15.155604
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 505 Q     0.6645    0     0.000   24.396364    8.428179    3.855041
 506 Q     0.6645    0     0.000   22.090899    8.749432    2.003110
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 508 Q     0.6645    0     0.000   19.747638   36.566201    9.599809
 509 Q     0.6645    0     0.000   21.353905   34.166249    9.202966
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 511 Q     0.6645    0     0.000   34.317427   17.139816    1.247219
 512 Q     0.6645    0     0.000   31.558426   17.272097    2.626719
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 514 Q     0.6645    0     0.000   37.983495   11.092692   24.490851
 515 Q     0.6645    0     0.000   39.551968   12.906829   26.323885
 516 Q    -1.3290    0     0.000   38.985050   12.358809   24.925488
 517 Q     0.6645    0     0.000   31.180481    6.821911   17.763426
 518 Q     0.6645    0     0.000   28.497070    5.801459   17.215405
 519 Q    -1.3290    0     0.000   30.046646    6.236096   16.875254
 520 Q     0.6645    0     0.000    5.820356   12.944624   14.437508
 521 Q     0.6645    0     0.000    4.346370   11.943069   16.875254
 522 Q    -1.3290    0     0.000    5.499103   12.736754   16.043775
 523 Q     0.6645    0     0.000    1.946418   19.067337   29.479728
 524 Q     0.6645    0     0.000    3.552685   16.497309   29.649803
 525 Q    -1.3290    0     0.000    2.683411   17.801220   30.216721
 526 Q     0.6645    0     0.000   35.300084   34.468605   23.961727
 527 Q     0.6645    0     0.000   36.774071   37.000838   23.602679
 528 Q    -1.3290    0     0.000   35.451262   36.018180   23.848344
 529 Q     0.6645    0     0.000   31.709605   24.585337   24.188495
 530 Q     0.6645    0     0.000   31.237173   24.944385   26.985289
 531 Q    -1.3290    0     0.000   30.878125   24.415262   25.549097
 532 Q     0.6645    0     0.000   17.895706   28.024639   38.229160
 533 Q     0.6645    0     0.000   19.634255   25.775864   39.249612
 534 Q    -1.3290    0     0.000   18.254754   26.531755   38.663797
 535 Q     0.6645    0     0.000   16.289439   26.267193    5.480206
 536 Q     0.6645    0     0.000   18.122474   26.456166    7.218754
 537 Q    -1.3290    0     0.000   17.442172   26.966392    6.047124
 538 Q     0.6645    0     0.000    2.853486   13.568234   23.281426
 539 Q     0.6645    0     0.000    4.686521   11.206076   23.357015
 540 Q    -1.3290    0     0.000    3.250329   12.018658   23.281426
 541 Q     0.6645    0     0.000   17.687837   29.328550   13.738309
 542 Q     0.6645    0     0.000   16.459515   26.569549   14.456405
 543 Q    -1.3290    0     0.000   17.706734   27.741180   14.191843
 544 Q     0.6645    0     0.000   14.777658   33.240283    5.064466
 545 Q     0.6645    0     0.000   16.346131   30.821433    5.782562
 546 Q    -1.3290    0     0.000   15.930391   32.408803    5.801459
 547 Q     0.6645    0     0.000   26.002632    6.576247   26.475063
 548 Q     0.6645    0     0.000   23.923933    7.917953   25.171152
 549 Q    -1.3290    0     0.000   25.379022    7.351035   25.284536
 550 Q     0.6645    0     0.000    8.730535   22.034207   25.057769
 551 Q     0.6645    0     0.000   10.809233   22.884583   23.073556
 552 Q    -1.3290    0     0.000    9.788781   23.016864   24.339673
 553 Q     0.6645    0     0.000   25.303433    8.541562   11.413946
 554 Q     0.6645    0     0.000   25.605789    5.650281   10.639158
 555 Q    -1.3290    0     0.000   25.435714    7.256548   10.374596
 556 Q     0.6645    0     0.000    1.114938   27.098673   23.054659
 557 Q     0.6645    0     0.000    1.511781   24.642029   24.320775
 558 Q    -1.3290    0     0.000    1.908623   25.813659   23.338118
 559 Q     0.6645    0     0.000   15.760316   33.618228   27.287645
 560 Q     0.6645    0     0.000   13.946179   34.808755   25.265638
 561 Q    -1.3290    0     0.000   15.212295   34.770961   26.286091
 562 Q     0.6645    0     0.000   10.185624   28.308097    9.259658
 563 Q     0.6645    0     0.000   11.451740   25.927043   10.204521
 564 Q    -1.3290    0     0.000   10.658055   26.796317    9.108480
 565 Q     0.6645    0     0.000   21.164933   18.292549   37.057529
 566 Q     0.6645    0     0.000   21.391700   19.331898   34.241838
 567 Q    -1.3290    0     0.000   21.127138   19.407487   35.810310
 568 Q     0.6645    0     0.000    8.447076   30.443488   16.157158
 569 Q     0.6645    0     0.000    9.354144   29.933262   13.435953
 570 Q    -1.3290    0     0.000    8.371487   29.800981   14.664275
 571 Q     0.6645    0     0.000   11.130487   18.405933   16.837460
 572 Q     0.6645    0     0.000   12.113145   16.024878   17.706734
 573 Q    -1.3290    0     0.000   12.169836   17.309891   16.856357
 574 Q     0.6645    0     0.000    4.403062   33.788303   21.769645
 575 Q     0.6645    0     0.000    4.705418   30.934817   22.676714
 576 Q    -1.3290    0     0.000    4.006219   32.389906   22.544433
 577 Q     0.6645    0     0.000   10.469083   37.114221   19.520871
 578 Q     0.6645    0     0.000   11.187179   36.018180   17.064227
 579 Q    -1.3290    0     0.000   10.128932   36.339434   18.198063
 580 Q     0.6645    0     0.000   14.305227   34.676475   14.494199
 581 Q     0.6645    0     0.000   12.774549   36.603995   13.265877
 582 Q    -1.3290    0     0.000   13.360364   35.923694   14.513097
 583 Q     0.6645    0     0.000   25.832556   10.714747   32.824543
 584 Q     0.6645    0     0.000   26.040426   12.793446   30.481283
 585 Q    -1.3290    0     0.000   25.908145   12.169836   32.030858
 586 Q     0.6645    0     0.000   13.114699   23.734960   40.156680
 587 Q     0.6645    0     0.000   15.363473   25.605789   40.893674
 588 Q    -1.3290    0     0.000   14.097357   24.547542   41.158235
 589 Q     0.6645    0     0.000   19.294104   36.868557   20.352350
 590 Q     0.6645    0     0.000   21.259419   38.663797   19.747638
 591 Q    -1.3290    0     0.000   19.842124   38.304749   20.125583
 592 Q     0.6645    0     0.000    3.666069   24.377467   16.913049
 593 Q     0.6645    0     0.000    2.853486   25.038871   19.407487
 594 Q    -1.3290    0     0.000    2.683411   24.377467   18.027987
 595 Q     0.6645    0     0.000   10.204521   17.498864   39.306304
 596 Q     0.6645    0     0.000    8.711637   18.179165   37.019735
 597 Q    -1.3290    0     0.000    9.221864   17.177611   38.134673
 598 Q     0.6645    0     0.000   36.849660   17.309891   32.522187
 599 Q     0.6645    0     0.000   34.922139   15.665830   30.915920
 600 Q    -1.3290    0     0.000   36.301639   16.497309   31.237173
 601 Q     0.6645    0     0.000   37.756728    9.618706   14.475302
 602 Q     0.6645    0     0.000   35.243392   11.168281   13.908384
 603 Q    -1.3290    0     0.000   36.528406   10.620261   14.777658
 604 Q     0.6645    0     0.000   32.824543   27.306543   31.180481
 605 Q     0.6645    0     0.000   32.673365   24.453056   30.500180
 606 Q    -1.3290    0     0.000   32.522187   26.040426   30.235618

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.135737645762     0.00000000     0.00000000
 H      1   2   0     1.069485857784   105.71537240     0.00000000
 C      1   2   3     1.575499920660   111.76866424   232.33366406
 H      4   1   2     1.103177229642   114.84245681    71.66178350
 H      4   1   2     1.106752004742   106.72857887   181.13612397
 C      4   1   2     1.533003587732   113.82433311   299.97968463
 H      7   4   1     1.088668912021   101.85996975   290.19077832
 H      7   4   1     1.100272693472   116.10926505   182.54207295
 C      7   4   1     1.516212386178   115.53107380    50.60817960
 H     10   7   4     1.042544963059   105.98848575    60.13120518
 H     10   7   4     1.096403210502   114.98660686   299.16337493
 O     10   7   4     1.476617756903   114.96652355   176.35278622
 H     13  10   7     0.991463564636   106.90033930   293.54856609
 O      1   2   3     1.434921600646   103.62134930   111.78341766
 H     15   1   2     0.990000000000   100.32453601   200.52101135
 O     15   1   2     2.992356930582   156.28440702    78.06245691
 H     17  15   1     0.996293129556   128.47837133   355.62416841
 H     17  15   1     0.969948452239    20.69232882   321.65690831
 O     14  13  10     2.187509999977   159.11950501   132.24995207
 H     20  14  13     0.948736001214    90.80064378   166.17623680
 H     20  14  13     0.984936546179   111.01353863    55.59724229
 O     16  15   1     2.718289903597   132.98164610   103.24921727
 H     23  16  15     1.017889974408   142.69618952   273.62901236
 H     23  16  15     0.936429388689    65.37368586   345.70186933
 O      3   1   2     2.657141321044   114.76472472   345.46328018
 H     26   3   1     0.974987179403   102.32958001    10.64917033
 H     26   3   1     0.950683964312    74.63815001   263.10800859
 O      3   1   2     3.023739406761   133.66306289   226.52575453
 H     29   3   1     0.944351629426   100.66393885   192.17186402
 H     29   3   1     0.957653381971    61.83956430   301.84794771
 O     16  15   1     2.809430547282   110.49022489   243.55320087
 H     32  16  15     0.973498844375    90.91342686   309.64880821
 H     32  16  15     0.975961064797    87.47280374   204.01663914
 O     22  20  14     2.940510159819   111.05699281   127.00120724
 H     35  22  20     0.984936546179    56.27738955   130.54822343
 H     35  22  20     0.946255779375    52.10086241   303.87044432
 O     18  17  15     2.034256620980   172.06280180   177.11264284
 H     38  18  17     0.981070843517   119.64014420   185.65256648
 H     38  18  17     1.003244735845   122.88858159    41.01621273
 O     23  16  15     3.153109576275   121.01462139   141.41247747
 H     41  23  16     0.938669270830    49.65991456   169.62346062
 H     41  23  16     0.995037687728   110.61385015   266.26244225
 O     26   3   1     2.762679858398   124.69065255   177.54776162
 H     44  26   3     1.000249968758   111.64316793    92.63789066
 H     44  26   3     0.963587048481    11.13148849    15.32823706
 O     25  23  16     3.046539019937    87.01423074   115.62422104
 H     47  25  23     0.939627585802    25.72924574   356.59703543
 H     47  25  23     0.986154146166   116.07378949   289.89284976
 O     22  20  14     1.862632545619   165.27232044   284.82877557
 H     50  22  20     0.996293129556   158.73696107   223.65040940
 H     50  22  20     0.960572745814    81.02242314   351.09517163
 O     11  10   7     2.316117440891   154.41011534     2.25650419
 H     53  11  10     0.954882191686   147.40077038   323.24611899
 H     53  11  10     0.945039681707    99.93926677   126.77142559
 O     28  26   3     1.824883557929   169.47525842   252.35034405
 H     56  28  26     0.965453261427   105.02027930    65.41541410
 H     56  28  26     0.933702308019   123.08787711   200.71990822
 O     13  10   7     3.315539171839   117.37576445   146.36774104
 H     59  13  10     0.972059668950    29.03714366   163.13297129
 H     59  13  10     0.912852671574    86.30594538   286.61069529
 O     29   3   1     2.804995543668   167.30399682    88.99795995
 H     62  29  30     0.956399498118   122.83968098   187.33954150
 H     62  29  30     0.948999473129    16.31099517   164.78170214
 O     60  59  13     2.332273568859   131.10531979   191.59088186
 H     65  60  59     0.945621488758   118.33609485   233.33136795
 H     65  60  59     0.959843737282    89.93089548   347.27184007
 O     39  38  18     2.040122545339   160.95960207    18.48236183
 H     68  39  38     0.973704267219   112.65332648   194.68788071
 H     68  39  38     0.963846460802   114.53400345   313.07532010
 O     31  29   3     2.921831617325   114.05850200   122.98737236
 H     71  31  29     0.971750996912   141.44318718   221.34487167
 H     71  31  29     0.973498844375    85.67514258   325.91553908
 O     18  17  15     2.815155413117    93.99902981   232.29250607
 H     74  18  17     0.954567965103   138.51813081    52.94287931
 H     74  18  17     0.952575456329    46.65075805   344.73750362
 O     48  47  25     2.530079050148   113.63254853   249.95288468
 H     77  48  47     0.978263768112   105.23261652    73.93024145
 H     77  48  47     0.968968523741    61.73871989   167.30172110
 O     20  14  13     2.687563952727   124.56218252   269.99011447
 H     80  20  14     0.978672570373   103.11680833   102.53937379
 H     80  20  14     1.002895807150     7.16480705   127.14078683
 O     19  17  15     2.791290024344   118.27236426   239.71365312
 H     83  19  17     1.020735029280    49.29569169   149.41179866
 H     83  19  17     0.955928867647    71.34269379   282.92877393
 O     27  26   3     2.209909500409   141.32376175   278.28692734
 H     86  27  26     0.989696923305    96.71383984    30.63868640
 H     86  27  26     0.929354614773   136.96537964   153.57044904
 O     21  20  14     1.810000000000   156.82115082    68.58096760
 H     89  21  20     0.967625960793   127.45520764   236.22144174
 H     89  21  20     0.969174906815   119.36451819    86.34807541
 O     31  29   3     1.975727714033   143.02173475   204.85235206
 H     92  31  29     0.977189848494    94.48279633   266.45807155
 H     92  31  29     0.960208310733   130.98334455   142.94427811
 O     27  26   3     2.539074634586   120.00313735   107.91117569
 H     95  27  26     0.977036335046    80.24570818   126.64038184
 H     95  27  26     0.926552750792    68.95020795    18.97393374
 O     25  23  16     2.126546496082   176.92853250   192.30336931
 H     98  25  23     0.968504001024   118.91419517    77.96039045
 H     98  25  23     0.957810002036   135.87577680   239.09331118
 O     30  29   3     1.960433625502   162.21884200    39.79676551
 H    101  30  29     0.976217188949    87.29558669    82.07360729
 H    101  30  29     0.965505049184   154.55481734   177.31340774
 O     42  41  23     1.939587585029   163.33929732   194.77828831
 H    104  42  41     0.984784240329   127.04087597   256.67933436
 H    104  42  41     0.998448796884   131.58633245    91.52305351
 Q     93  92  31     3.001932710772    98.29086357   149.17567394
 Q    107  93  92     1.528136119591    71.41557271   278.42347681
 Q    108 107  93     0.825166649835    25.91171482   190.53642092
 Q     75  74  18     2.237789087470   149.29216444    61.49706283
 Q    110  75  74     1.499499916639    68.22847857   111.70693710
 Q    111 110  75     0.817863069224    24.59709026    80.51056692
 Q     90  89  21     1.947947637900   158.00530215    26.30126395
 Q    113  90  89     1.576642001217    80.45643297   183.29185136
 Q    113  90  89     0.849117188614    70.33927712   159.89361238
 Q     58  56  28     3.642924649234   128.79492764    99.43247296
 Q    116  58  56     1.594239630670    86.87898754   220.15678500
 Q    116  58  56     0.855277732669    90.82203006   196.84969530
 Q     44  26   3     2.162822230328   131.61946529   342.92525732
 Q    119  44  26     1.535512943612   129.12222240   162.42026698
 Q    120 119  44     0.825893455598    24.78020032   149.17979373
 Q     67  65  60     5.044105470745   138.68233877    75.42677540
 Q    122  67  65     1.537725593206    74.00512852   294.16229773
 Q    123 122  67     0.847466813510    25.15294877     9.15700394
 Q     80  20  14     6.154234314681   129.62145757   268.68464693
 Q    125  80  20     1.532742639845    58.91479059   330.28586219
 Q    126 125  80     0.844156383616    24.95265157   127.42506447
 Q    110  75  74     2.508166661129   124.51120491   325.41991204
 Q    128 110  75     1.536326788154    72.12276180   108.78578387
 Q    128 110  75     0.841546195999    48.91970059   100.57237616
 Q     80  20  14     3.297089625715   109.87558603   222.79183363
 Q    131  80  20     1.479662123594    12.05466931   339.93283539
 Q    131  80  20     0.810308583195    36.04442909   314.83365069
 Q     38  18  17     2.097856048446    85.85989932   295.74809288
 Q    134  38  18     1.585465231407   101.28186947    95.83385585
 Q    135 134  38     0.868562030024    24.96588540   180.68050292
 Q    105 104  42     2.893250766871   167.02664512   188.29397932
 Q    137 105 104     1.542757271900    50.42157562    80.66942717
 Q    138 137 105     0.829819257429    23.55932565   343.85794426
 Q     39  38  18     3.089563075906   109.60440183   123.97522724
 Q    140  39  38     1.550516043129    47.11366289   238.58051360
 Q    141 140  39     0.802371485037    25.27411669   146.26794502
 Q     56  28  26     2.200113633429    91.58709414   278.22798359
 Q    143  56  28     1.501199520384   144.74364296   343.21071081
 Q    144 143  56     0.823286098510    24.32460630   167.26748433
 Q    116  58  56     2.385707442249   110.87464682    42.01123647
 Q    146 116  58     1.484924240492    63.80498108   288.09768756
 Q    147 146 116     0.810308583195    27.08387298   300.69709989
 Q    135 134  38     2.620496136231   172.51465452    93.24634839
 Q    149 135 136     1.518584867566    47.25883748    77.11132838
 Q    149 135 136     0.816394512475    24.11178401    92.74561113
 Q    117 116  58     3.406112153174   112.55903646   184.87705242
 Q    152 117 116     1.536033853794   122.36635955   256.46978405
 Q    152 117 116     0.832045671823   120.06023707   227.79117110
 Q    129 128 110     2.918681209039   145.66001100   148.68642876
 Q    155 129 128     1.628926026559    55.60922358   337.31723528
 Q    155 129 128     0.877610391917    43.58510500     3.50719625
 Q    125  80  20     4.897438105786    93.23853848   128.06040393
 Q    158 125  80     1.584266391741    57.21696182   224.02623958
 Q    159 158 125     0.850646812725    23.67817513   322.50669427
 Q    155 129 128     4.588180467244   116.24198230   121.90337844
 Q    161 155 129     1.460342425598   121.61636225    98.07714055
 Q    161 155 129     0.815414005276    94.67919743   107.37846876
 Q    152 117 116     2.864856017324    69.53341413    68.93747978
 Q    164 152 117     1.663309953075    60.27828818   339.60430699
 Q    165 164 152     0.891795940785    22.74312631    19.39714130
 Q    113  90  89     2.280109646486   136.43117137   345.24052755
 Q    167 113  90     1.674066904278    73.62680441   246.24559067
 Q    168 167 113     0.888200427831    21.25095360    80.77787457
 Q    168 167 113     2.524876234591   154.39760607   214.01589421
 Q    170 168 167     1.537172729396    62.21045085   155.38553306
 Q    170 168 167     0.837197706638    46.32629351   129.42670989
 Q    150 149 135     2.453426175779   107.06594799   156.85125101
 Q    173 150 149     1.522990479287    98.97478244   220.61385664
 Q    173 150 149     0.835822947759    72.67090318   215.30717042
 Q     72  71  31     2.882741750487   146.73156153   126.67434052
 Q    176  72  71     1.574896822017    99.70326110   254.49369565
 Q    177 176  72     0.835822947759    23.88542671    49.19917232
 Q     71  31  29     2.512150473200   109.35705858    60.57683495
 Q    179  71  31     1.497030393813   171.97092283   313.35136397
 Q    180 179  71     0.816945530620    25.72270420   322.12514653
 Q     35  22  20     4.280292046111   132.36466728     8.86743203
 Q    182  35  22     1.539480431834   136.23034071   262.82432957
 Q    182  35  22     0.826438140456   128.76994981   231.67812156
 Q    120 119  44     2.630551273022   129.01680194   268.48628175
 Q    185 120 119     1.620154313638    87.33314736   180.34283469
 Q    185 120 119     0.866833317311    80.75338979   157.66477641
 Q    107  93  92     3.007540523418    80.63973602   164.39486096
 Q    188 107  93     1.583098228159    40.47162847   113.57800547
 Q    188 107  93     0.851528038294    63.47036915   117.12599043
 Q     95  27  26     4.408922770927   151.85284087   305.60219394
 Q    191  95  27     1.552063143045    28.01151046   344.88800768
 Q    192 191  95     0.858020978765    26.02222045    27.81214200
 Q     97  95  27     2.594802497301    93.28814423   144.28333387
 Q    194  97  95     1.570286598045   139.96911822   290.20601688
 Q    194  97  95     0.845281018360   115.84908586   294.06917325
 Q    193 192 191     3.393243286297    97.00159776    96.21554213
 Q    197 193 192     1.520986521965    28.64722848     3.70344642
 Q    198 197 193     0.830301150186    26.37689494   227.78793286
 Q    102 101  30     3.398823325800   134.19068708   100.88924042
 Q    200 102 101     1.523843824019   117.25677758    36.84719840
 Q    200 102 101     0.850294066779    90.90408187    31.01437607
 Q     59  13  10     1.822141597132   133.40838037   160.90006594
 Q    203  59  13     1.642224101638   150.01670163   267.64373613
 Q    204 203  59     0.878464569576    21.60310058   135.64273467
 Q    175 173 150     2.217070138719   109.61253951   283.77395917
 Q    206 175 173     1.519111582472   122.48764249    24.57142209
 Q    206 175 173     0.833366666000   144.23459225     5.52271492
 Q    158 125  80     2.422849561983    68.75829570   356.52969204
 Q    209 158 125     1.473295625460    96.94628721    89.22627573
 Q    210 209 158     0.812773031049    26.47248983   156.25085262
 Q    137 105 104     2.886173937932   128.48893853    51.57992834
 Q    212 137 105     1.510066223713    60.80670869   162.09441592
 Q    213 212 137     0.826196102629    25.20776788   119.77561686
 Q    161 155 129     2.492568955917   131.02506596   264.04335442
 Q    215 161 155     1.576261399642    86.59870270   353.99927270
 Q    216 215 161     0.857787852560    24.29036383   306.21466302
 Q    200 102 101     3.274431248324    92.73990392   165.20554532
 Q    218 200 102     1.503362896975   125.32430898    64.18698851
 Q    219 218 200     0.835284382710    27.44570519   261.34708177
 Q    162 161 155     4.539581478507    97.50694817   314.20033112
 Q    221 162 161     1.484924240492    49.30955897    51.53159672
 Q    221 162 161     0.819267965931    73.23456184    66.66283736
 Q    187 185 120     2.859457990599    83.73477866   282.08606361
 Q    224 187 185     1.582719179134    86.82957455    22.77771871
 Q    225 224 187     0.860813568666    24.15855016   110.38666229
 Q    109 108 107     2.053533540023   118.40197047   189.75821980
 Q    227 109 108     1.545218431161   149.38686603     6.43198353
 Q    228 227 109     0.852818855326    25.52212245   171.70486505
 Q     37  35  22     3.000183327732    96.75646854   234.55994249
 Q    230  37  35     1.576229678695   106.51766228   347.20813408
 Q    231 230  37     0.854692927314    23.54862317   163.93071925
 Q    231 230  37     2.175683800556   117.15565289   333.52306129
 Q    233 231 230     1.499799986665    76.98622567    56.00629304
 Q    233 231 230     0.817679643870    70.80197212    83.17691674
 Q    144 143  56     4.947322508186   149.17853915   290.45243771
 Q    236 144 143     1.591225942473   137.06576229    99.14580961
 Q    237 236 144     0.844630096551    22.28644513   186.05539720
 Q    236 144 143     3.400588184418    51.54117995   168.11086768
 Q    239 236 144     1.562497999999   155.40657343   152.32879149
 Q    240 239 236     0.843563868359    24.68694325    75.83582645
 Q    170 168 167     2.850298230010   115.31545501   291.42023213
 Q    242 170 168     1.502697574364    50.37697150     1.16200943
 Q    242 170 168     0.834086326467    37.81613456   326.05561378
 Q    188 107  93     3.514626580449    98.35916360   203.04499215
 Q    245 188 107     1.481958164052    19.61422987   276.05492621
 Q    246 245 188     0.825711814134    26.87579455   297.11309960
 Q    180 179 181     2.455402207379   147.93343411   161.51499495
 Q    248 180 179     1.501832214330    64.41998931   171.76943468
 Q    249 248 180     0.825893455598    26.07600321   306.14756882
 Q     43  41  23     2.439877046082   135.22766262   281.69779475
 Q    251  43  41     1.486405059195    76.28419385   221.52214217
 Q    252 251  43     0.825893455598    26.48245834   330.65750874
 Q    112 111 110     3.329098977201   118.69215200   195.36108693
 Q    254 112 111     1.495526663086    21.72254233   300.77163464
 Q    255 254 112     0.818840643837    25.84603427   164.52537598
 Q    164 152 117     3.800144734086   154.34729591   345.97789166
 Q    257 164 152     1.620030863904    96.49045697   356.89391311
 Q    258 257 164     0.852408352845    23.02661507   315.34877376
 Q    236 144 143     3.137403384967   102.48593226   339.34575357
 Q    260 236 144     1.626806687963    68.90247002   293.05865141
 Q    261 260 236     0.855453096318    21.40114800   169.20408826
 Q    196 194  97     2.490020080240   102.71604644    69.53340628
 Q    263 196 194     1.452342934709    82.04800214     1.04334240
 Q    263 196 194     0.803679040414   108.14463053   353.03092524
 Q    185 120 119     2.205039682183   106.49358740   357.21926148
 Q    266 185 120     1.460890139607    84.86887502   272.76313023
 Q    267 266 185     0.809320702812    28.07569433   328.01406231
 Q    184 182  35     2.092223697409   102.42723015   338.50153169
 Q    269 184 182     1.594835414706   152.21370894   194.74935471
 Q    269 184 182     0.867525215772   174.21094004   160.56520730
 Q    136 135 134     3.415860067392    85.64680600   221.09768473
 Q    272 136 135     1.518848247851    23.49075878   150.32665044
 Q    272 136 135     0.825893455598    46.89745669   135.48518844
 Q     83  19  17     2.062862089428   143.81322954   203.14505023
 Q    275  83  19     1.497765001594   135.75941707   211.35273176
 Q    275  83  19     0.823164625090   131.25813657   177.80611232
 Q    120 119  44     2.989548460888   105.18865863    21.52101088
 Q    278 120 119     1.631349134919    51.08602198   213.98717727
 Q    279 278 120     0.862206471792    23.04635922   274.74924928
 Q     51  50  22     2.565014619841   166.85044774   270.05757045
 Q    281  51  50     1.580063289872    60.08391451    32.26296671
 Q    281  51  50     0.850705589496    47.26760042    56.55665928
 Q    127 126 125     1.934140636045    84.52781541   261.85964714
 Q    284 127 126     1.685407962483   157.27248561    54.05972111
 Q    285 284 127     0.890000000000    19.98337856   234.82528325
 Q    281  51  50     3.340718485596    96.33826204   171.66243442
 Q    287 281  51     1.436975991449    91.85745759    56.93200516
 Q    287 281  51     0.802184517427    88.18239191    84.72565199
 Q    288 287 281     2.691040690885   142.06245385    10.75050550
 Q    290 288 287     1.535122144977   110.96219142    43.50291529
 Q    291 290 288     0.830903123114    24.07297747   182.69246045
 Q    156 155 129     2.306295731254   169.25367546   165.96277493
 Q    293 156 157     1.489630826749    77.00215524   162.00362309
 Q    293 156 157     0.825893455598    54.18890238   175.99379857
 Q    208 206 175     2.108909670896   143.38645738   267.26549168
 Q    296 208 206     1.522235198647   111.95413104   150.72484336
 Q    296 208 206     0.838391316749   137.41977398   150.19252866
 Q    194  97  95     2.620019083900   115.33670226   115.17864168
 Q    299 194  97     1.536326788154    58.60451652   310.18525582
 Q    299 194  97     0.824742384021    36.60714804   326.13599654
 Q    141 140  39     1.902445794234    89.50274462   229.56032088
 Q    302 141 140     1.538473269186   125.02679188   233.05329613
 Q    303 302 141     0.835703296631    25.17305034   215.95693122
 Q    277 275  83     2.064243202726   101.81783924   251.53673288
 Q    305 277 275     1.579936707593   136.45620117    15.64782126
 Q    305 277 275     0.844334057112   156.51204413     3.06336578
 Q    215 161 155     2.430349769066   103.35055673   146.99199274
 Q    308 215 161     1.601686611045    72.47136975   292.26364510
 Q    309 308 215     0.865216735853    22.64195545    54.98611419
 Q     36  35  22     3.216675302234   131.91357937   182.06110300
 Q    311  36  35     1.468774999787    42.88667012   241.52826699
 Q    312 311  36     0.815414005276    26.62055984   334.34610123
 Q    278 120 119     2.490020080240   110.97853453    40.04710182
 Q    314 278 120     1.525188512939    68.61313782   254.83578427
 Q    314 278 120     0.830301150186    53.48194008   228.41781620
 Q     32  16  15     2.403351826096   112.17067571   116.47364753
 Q    317  32  16     1.580031645253   156.64351333   224.31223236
 Q    317  32  16     0.853580693315   179.29631254   155.98876983
 Q    140  39  38     2.764706132666    90.06036972    52.90904249
 Q    320 140  39     1.539935063566    68.21285067    31.14370701
 Q    320 140  39     0.835523787812    45.62105985    35.27743279
 Q     47  25  23     1.810690476034   112.56059129   105.92644028
 Q    323  47  25     1.473295625460   137.91743495   164.09658026
 Q    324 323  47     0.810308583195    26.14218160   162.56235483
 Q    156 155 129     2.378823238494    78.68306657   141.10074381
 Q    326 156 155     1.633952263685   106.08328067    79.33229066
 Q    327 326 156     0.855745289207    25.08152538   205.01652628
 Q    222 221 162     2.854978108498    79.97898366   296.18746896
 Q    329 222 221     1.571877857850    95.52661838   338.23170677
 Q    330 329 222     0.860290648560    24.51174565   103.92171453
 Q    144 143  56     2.405514497982   126.20452402    22.55931592
 Q    332 144 143     1.502997005985    74.24156639   290.37502217
 Q    332 144 143     0.823771813065    58.56036142   267.41472336
 Q     98  25  23     2.065623392586    83.55331560   358.08201034
 Q    335  98  25     1.521249486442   124.90288356   256.83519632
 Q    335  98  25     0.836361166004   147.39834924   273.74348281
 Q    274 272 136     2.014596733840    90.80582485   100.77601660
 Q    338 274 272     1.524926227724   129.15033383   263.57880617
 Q    338 274 272     0.830301150186   140.26828947   295.37456152
 Q    303 302 141     4.095436484674   115.76900509   110.73724415
 Q    341 303 302     1.524926227724   141.02972141   131.94340679
 Q    342 341 303     0.829517932296    24.41892022   311.19193418
 Q    199 198 197     3.535675324461   110.41261209   103.49844983
 Q    344 199 198     1.534275073121     9.15474529    60.35797900
 Q    345 344 199     0.845813218152    25.03391101   191.30330759
 Q    303 302 141     2.535705030164   132.74241280    58.32752506
 Q    347 303 302     1.486573240712    67.54818816   160.23858510
 Q    348 347 303     0.825772365728    26.10983309    66.50939533
 Q    142 141 140     2.284425529537   119.12389004   184.61609427
 Q    350 142 141     1.467821515035   174.46591123   178.14701492
 Q    350 142 141     0.809814793641   150.09840409   210.88011439
 Q    220 219 218     1.915045691361    99.80841726   214.12262974
 Q    353 220 219     1.470510115572   147.96994200   267.87446507
 Q    354 353 220     0.819390017025    28.12961199   167.03314013
 Q    245 188 107     2.565696786450    86.90670590    62.82319730
 Q    356 245 188     1.475669339656    67.01569885    93.78001685
 Q    357 356 245     0.809073544247    25.94440972   159.85285096
 Q    126 125  80     2.002073924709   156.37625483   340.54081653
 Q    359 126 125     1.608539710421    77.78823420   265.69969404
 Q    359 126 125     0.863307592924    67.52626924   288.63537777
 Q    247 246 245     2.157822976984    93.36235770   156.54804887
 Q    362 247 246     1.647634668244   126.04472847    37.12565781
 Q    362 247 246     0.865852181380   141.99081548    15.58429215
 Q    347 303 302     3.297347418760   160.52012448   153.52469957
 Q    365 347 303     1.606891408901   113.49099548   183.59846965
 Q    366 365 347     0.867698104181    23.02699403    37.16719541
 Q    136 135 134     2.189566167075   122.13557078   141.08637962
 Q    368 136 135     1.528495992798   156.14342917   316.65241472
 Q    368 136 135     0.839583229942   169.47605814   226.64453044
 Q     62  29  30     1.707951989958   105.57094062   309.55916996
 Q    371  62  29     1.551579840034   145.42547951   223.15899452
 Q    371  62  29     0.840476055578   170.94417886   240.75080966
 Q    313 312 311     2.237811430840   125.59904664   243.10653355
 Q    374 313 312     1.567482057314   129.96962380    79.41968234
 Q    374 313 312     0.838152730712   152.17089123    68.32303536
 Q    127 126 125     1.997823816056   123.16946970   157.98291220
 Q    377 127 126     1.503861695769   155.60442408     7.29938090
 Q    377 127 126     0.832045671823   174.90007801   110.19145032
 Q    372 371  62     2.537597288775   130.86341005    26.61086862
 Q    380 372 371     1.606237840421    61.70600796   239.89349767
 Q    380 372 371     0.840119039184    40.69399501   247.76562054
 Q    326 156 155     4.442454276636   108.59826964   196.30191900
 Q    383 326 156     1.556309737809    54.02509410   311.75389077
 Q    384 383 326     0.841070746133    25.50548822    63.56797313
 Q     74  18  17     3.231547616855   127.33513319   211.11654650
 Q    386  74  18     1.577181029559    69.96035207    41.26892433
 Q    387 386  74     0.853580693315    24.54476147   218.27364618
 Q     74  18  17     1.906016789013   109.74011786   275.03323435
 Q    389  74  18     1.620678870104   152.76983505     1.94762721
 Q    389  74  18     0.845872330792   167.91221995   307.22711185
 Q    125  80  20     2.652244332636    74.90542979   188.46756618
 Q    392 125  80     1.439652735905   162.07642465   325.94693354
 Q    393 392 125     0.801560977094    27.80845429    78.53952107
 Q    351 350 352     2.102617416460   117.08262449   146.34697106
 Q    395 351 350     1.480709289496   127.15062384   260.14343801
 Q    395 351 350     0.819573059587   102.45643726   246.36695237
 Q    260 236 144     3.158417325180    78.21534715   100.86053233
 Q    398 260 236     1.473024100278   158.44972647   125.91562059
 Q    399 398 260     0.820609529557    26.97166485   178.50680461
 Q    203  59  13     1.912746716113   117.56246965   147.58979984
 Q    401 203  59     1.519111582472   144.36928427     2.53677137
 Q    402 401 203     0.819573059587    23.86216190   258.15339534
 Q    174 173 150     2.214971783116   122.79417776   140.08438474
 Q    404 174 173     1.654962235219    69.42578026   119.45530327
 Q    405 404 174     0.876698351772    22.66036261    51.97816636
 Q    154 152 117     2.009004728715   119.79077463   303.68364423
 Q    407 154 152     1.546124186474   151.50943173   233.42271419
 Q    407 154 152     0.850529246999   164.52863310   298.61370789
 Q    226 225 224     1.905701970404   131.48611463   136.50691220
 Q    410 226 225     1.521742422357   140.87103440   354.62356619
 Q    411 410 226     0.839880943944    25.20458880   162.97669407
 Q     91  89  21     2.326155626780   151.29028353   160.95739977
 Q    413  91  89     1.541233272415    63.28882446   131.80606054
 Q    413  91  89     0.839880943944    51.93350129   157.14933770
 Q    282 281  51     2.253641497665   114.22128730   256.28339398
 Q    416 282 281     1.615611339401    87.65307070   206.63273901
 Q    416 282 281     0.875099994286    68.51872343   222.23084495
 Q    121 120 119     2.165686957988   121.67844321   225.10082692
 Q    419 121 120     1.610496817755   124.81894683   180.09315374
 Q    419 121 120     0.865390085453   144.82315298   168.12757094
 Q    117 116  58     2.147580033433   128.59973746   124.84164915
 Q    422 117 116     1.508774337003    79.07316088   217.94045799
 Q    423 422 117     0.828190799273    25.63049904     5.06116899
 Q    131  80  20     3.441714688931    93.00561384   217.07381113
 Q    425 131  80     1.626345596729    79.68887457   251.61632420
 Q    425 131  80     0.880795095354    90.77683361   230.55537637
 Q     67  65  60     1.995545038329   144.66175044   251.28432584
 Q    428  67  65     1.418661340842    88.93335951   340.65757185
 Q    429 428  67     0.797558775264    27.55723764   258.00220254
 Q    357 356 245     2.938468989117   158.65611979    89.63238682
 Q    431 357 356     1.499233137307    60.37810306   159.23480922
 Q    431 357 356     0.820609529557    40.55463033   180.16466597
 Q    133 131  80     2.237811430840    81.96697616   148.90889388
 Q    434 133 131     1.461266573901   126.50449601   183.63853118
 Q    435 434 133     0.817067928633    27.73294589   186.91233434
 Q    248 180 179     2.520912533191   111.40562624   286.89173659
 Q    437 248 180     1.552739514536    74.52971931    11.93574355
 Q    438 437 248     0.847643793111    24.40153053   301.28053321
 Q    111 110  75     2.896670502491   111.88587249   173.90253821
 Q    440 111 110     1.574134682929    50.39663590     2.12185487
 Q    441 440 111     0.853053339481    22.82168784   122.91066341
 Q     94  92  31     2.442785295518   140.38074483   174.09978553
 Q    443  94  92     1.498699436178    72.62933250   149.28421551
 Q    443  94  92     0.804549563420    53.45756061   170.64348508
 Q    366 365 347     2.254196087300   137.15690726   290.08499421
 Q    446 366 365     1.552191998433   104.44307686   248.12047834
 Q    447 446 366     0.841546195999    23.74102755    33.31066983
 Q    118 116  58     1.980151509355   100.64350000   333.36783117
 Q    449 118 116     1.509900658984   172.58064625   302.85783734
 Q    449 118 116     0.837794724261   159.68798937    77.42686382
 Q    392 125  80     2.024327048676    79.56103679   194.15727602
 Q    452 392 125     1.481553239003    86.47882402    60.68081089
 Q    452 392 125     0.825893455598    70.47034922    37.78891126
 Q    404 174 173     2.265171075217   125.55675763   343.48636356
 Q    455 404 174     1.478648031142    92.85109086   283.20110818
 Q    456 455 404     0.821401241781    27.22604844   338.36835293
 Q    271 269 270     2.049536532975    87.85335268   268.02897441
 Q    458 271 269     1.497364351118   138.88543520   113.67531294
 Q    459 458 271     0.817618492942    26.23061777   192.38917494
 Q    292 291 290     2.311081997680    95.04301456   209.76645924
 Q    461 292 291     1.584613517549   114.34401708   350.96111816
 Q    462 461 292     0.855862138431    22.95655466   158.12530362
 Q    388 387 386     2.125111761767   108.02847370   118.99088405
 Q    464 388 387     1.534470592745   149.54139297    89.06294205
 Q    464 388 387     0.830963296422   166.07592443    32.04721374
 Q    169 168 167     2.016953147696   104.07935055   192.06689081
 Q    467 169 168     1.519736819321   147.80759810   227.33660167
 Q    468 467 169     0.820853214649    27.57242733   147.01453829
 Q    356 245 188     2.636569741160    81.63423588   275.83536915
 Q    470 356 245     1.546641522784    77.31433139   183.19127350
 Q    471 470 356     0.829095893127    23.36056098   329.43172557
 Q    421 419 121     2.188629708288    95.25893877   244.60582408
 Q    473 421 419     1.438436651368   167.11237666   151.20157887
 Q    473 421 419     0.811048703840   158.62624602    40.94287896
 Q    274 272 136     2.188538325001   126.29750194   192.55344754
 Q    476 274 272     1.583445610054   118.05391454   236.63856093
 Q    477 476 274     0.846345083285    23.18603141   165.28093544
 Q    382 380 372     2.066518811915   110.65148473    92.51093752
 Q    479 382 380     1.582561215246   155.10041770   173.83931044
 Q    480 479 382     0.854166260163    23.54828197   199.58228584
 Q    311  36  35     2.351361307839    76.11779669    58.18470081
 Q    482 311  36     1.520986521965   116.74951472    71.48046620
 Q    483 482 311     0.827707677867    23.53609514   128.64540892
 Q     97  95  27     2.229215108508   139.73516845   202.53718746
 Q    485  97  95     1.591131672741    95.01233626   166.63811611
 Q    486 485  97     0.852173691216    22.08867708   320.75371472
 Q    108 107  93     2.221733557383   135.12648219    50.46990324
 Q    488 108 107     1.554702543897    89.95521350   212.72838620
 Q    488 108 107     0.832946576918    76.49715257   191.52744028
 Q    254 112 111     2.161804801549   131.69284396   160.11662300
 Q    491 254 112     1.473838525755    92.23942325   301.16361714
 Q    491 254 112     0.808331615118    68.47689687   313.59197320
 Q    325 324 323     2.019653435617    87.81833363   159.15342527
 Q    494 325 324     1.525057375970   122.25045464    63.26646426
 Q    494 325 324     0.836420946653   145.77761740    52.46413813
 Q    146 116  58     2.053728316988   111.80060500   105.32903823
 Q    497 146 116     1.561857868053    69.04614979   191.07676779
 Q    497 146 116     0.851880273278    71.62545756   218.18841825
 Q    331 330 329     2.115395944026   104.67387268   113.50262650
 Q    500 331 330     1.633585014623   136.78591364    50.79221199
 Q    500 331 330     0.869482604771   142.98290789    20.78695552
 Q    409 407 154     2.052242675709    89.65205292    34.90370766
 Q    503 409 407     1.368247053715   112.50959644    12.88283787
 Q    503 409 407     0.781408983823   141.24117458     5.49952578
 Q    289 287 281     1.860564430489   118.59321222    22.34981481
 Q    506 289 287     1.574071154681   157.43211551    81.87505434
 Q    506 289 287     0.852584306682   174.39359404   339.78916743
 Q    260 236 144     2.220337812136    89.51883482   149.81046446
 Q    509 260 236     1.542562802611    66.51860065   215.24844948
 Q    509 260 236     0.842496290793    48.89607636   236.66434469
 Q    482 311  36     3.445156019689    70.83283859   258.73879649
 Q    512 482 311     1.633829856503    69.35046836    46.99311753
 Q    513 512 482     0.853404944912    22.88160063   246.86792114
 Q    448 447 446     1.785525132839    89.96568206   144.27824945
 Q    515 448 447     1.597310239121   127.44404706   328.71080207
 Q    516 515 448     0.849529281426    23.41679101   173.75600132
 Q    347 303 302     2.054555913087   139.60980055    44.11453327
 Q    518 347 303     1.546641522784    81.12951424   335.69125359
 Q    518 347 303     0.822800097229    81.23500997     0.73985912
 Q    223 221 162     2.368733838995   103.12286276   201.12704414
 Q    521 223 221     1.597936168938   142.31860091   293.65007352
 Q    522 521 223     0.861452262171    23.11870197   142.04194731
 Q    346 345 344     2.189611837747   123.16715495   250.84536455
 Q    524 346 345     1.606300096495   141.04772273   305.34663524
 Q    524 346 345     0.867813343986   146.29685353   344.71100036
 Q    497 146 116     2.020841408919   114.15782669    19.20741817
 Q    527 497 146     1.562081944073    90.13431320   115.84885664
 Q    527 497 146     0.826075057123    72.39158206    98.42750287
 Q    450 449 451     1.951050998821   124.88623185   147.64848668
 Q    530 450 449     1.512944149663    79.20233189   122.49524410
 Q    531 530 450     0.831925477432    26.08017817    65.63083767
 Q    103 101  30     2.003222404028   164.21672437     1.27140596
 Q    533 103 101     1.598155186457    73.37796136   276.13044678
 Q    533 103 101     0.844452485342    68.85207093   251.89942991
 Q    124 123 122     1.913112646971   106.83665635   111.43129185
 Q    536 124 123     1.340634178290   135.28579702    65.83926955
 Q    537 536 124     0.766093989012    29.64698597   192.19412855
 Q    456 455 404     2.010895322984   168.14635625   208.22790311
 Q    539 456 457     1.582719179134    69.75538672   105.36857697
 Q    539 456 457     0.846463230152    74.19165777   129.65129235
 Q    400 399 398     1.954328529188   121.43079831   230.11506241
 Q    542 400 399     1.642711173639   132.60143550   328.29685907
 Q    542 400 399     0.873670418407   152.60068291   350.96142324
 Q    399 398 260     2.943535289410   117.93744477   354.77174899
 Q    545 399 398     1.572164113571    59.36117559    92.70693041
 Q    545 399 398     0.847230783199    47.49448865    66.65847731
 Q    358 357 356     2.046118276151    86.78302402   127.95812374
 Q    548 358 357     1.479932430890   149.86683258   226.46075118
 Q    548 358 357     0.820914124620   160.96068285   287.75475828
 Q    493 491 254     1.985497418785   106.62187633   106.00373937
 Q    551 493 491     1.585875152715   145.67811826   174.28612511
 Q    551 493 491     0.853463531734   159.94512713   133.77252999
 Q    304 303 302     1.948691868921    95.46863145   265.12950700
 Q    554 304 303     1.592042712995   160.15157998    95.17198448
 Q    555 554 304     0.866140866141    24.22560766   150.60002851
 Q    191  95  27     2.153067579060   152.89031863   181.67655257
 Q    557 191  95     1.477497884939    71.15197928   170.79875475
 Q    557 191  95     0.813203541556    50.79615059   150.67845657
 Q     44  26   3     2.179220043961    83.69285756   198.94279723
 Q    560  44  26     1.569522220295   168.36051072    48.40518361
 Q    560  44  26     0.858545281275   167.13594552   248.42218681
 Q    385 384 383     1.921613905029    99.72464521   223.31324159
 Q    563 385 384     1.512117720285   146.98441840   247.57340453
 Q    563 385 384     0.841961994392   172.83738001   219.43275995
 Q    220 219 218     1.864349752595   112.51041613   128.98425038
 Q    566 220 219     1.592796283270   144.05913796   338.58318347
 Q    567 566 220     0.842674314311    23.43416485   229.01144570
 Q    265 263 196     2.062280291328    95.67868006   169.45832114
 Q    569 265 263     1.541719818904   144.57310261    86.00414032
 Q    570 569 265     0.835344240418    25.05297009   143.74513277
 Q    130 128 110     1.959948978928   101.61931211   284.69919590
 Q    572 130 128     1.438610440668   159.22076253   133.01991970
 Q    572 130 128     0.799374755668   166.84187830   238.99396867
 Q    263 196 194     3.157926534928    74.73257944    80.42405415
 Q    575 263 196     1.592513736204    78.59333972   269.32478635
 Q    576 575 263     0.857146428564    23.10774509   174.15584480
 Q    195 194  97     2.433557067340   128.13373509    44.26584413
 Q    578 195 194     1.473363498937   138.15890619     2.94080080
 Q    578 195 194     0.830963296422   127.61668539    39.04541239
 Q    579 578 195     2.253042387528   147.72942944   279.16115362
 Q    581 579 578     1.455678535941    68.97457319   236.09511310
 Q    582 581 579     0.813203541556    27.78278602    26.71338058
 Q    472 471 470     1.819835157370   115.81330996   228.34644881
 Q    584 472 471     1.661234480740   165.77676967   262.61775257
 Q    584 472 471     0.878009111570   173.90511900   110.36337764
 Q    139 138 137     1.932459572669   123.65946027   230.00524124
 Q    587 139 138     1.596339562875   136.84431476    27.42375309
 Q    587 139 138     0.858020978765   157.25956339    51.86809421
 Q    334 332 144     1.887326150934   101.85514722   260.83057033
 Q    590 334 332     1.444472221955   138.22178145   110.57002864
 Q    591 590 334     0.799124520960    27.43417067   228.09154833
 Q    295 293 156     2.370569551817   106.85266641   108.55716164
 Q    593 295 293     1.431712261594   142.47726060    57.56516685
 Q    593 295 293     0.786447709641   146.79977711   104.76259432
 Q    251  43  41     2.444442676767   118.09694417   351.58998800
 Q    596 251  43     1.489227987919    72.51104146   114.21997632
 Q    596 251  43     0.826861536172    56.08712789   137.79367810
 Q    158 125  80     1.996221430603   165.51474390    28.29370543
 Q    599 158 160     1.587387791310    91.97668378   169.44554303
 Q    599 158 160     0.855219270129    74.53939469   184.89946809
 Q    425 131  80     2.403039741661   133.44473149    48.89239163
 Q    602 425 131     1.591005971076    71.81947607   350.21702459
 Q    602 425 131     0.853814968245    59.51109964   328.89849980
 Q    481 480 479     1.893726485003   114.76536453   229.55647732
 Q    605 481 480     1.554380905698   127.30316487   358.53213984
 Q    605 481 480     0.851175657547   148.72758673    16.66409024

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.146233110474     0.00000000     0.00000000
 H      1   2   0     2.021035375314   105.71537240     0.00000000
 C      1   2   3     2.977263374062   111.76866424   232.33366406
 H      4   1   2     2.084702841201   114.84245681    71.66178350
 H      4   1   2     2.091458187130   106.72857887   181.13612397
 C      4   1   2     2.896956943133   113.82433311   299.97968463
 H      7   4   1     2.057286094233   101.85996975   290.19077832
 H      7   4   1     2.079214063294   116.10926505   182.54207295
 C      7   4   1     2.865226170736   115.53107380    50.60817960
 H     10   7   4     1.970124462481   105.98848575    60.13120518
 H     10   7   4     2.071901800202   114.98660686   299.16337493
 O     10   7   4     2.790403165031   114.96652355   176.35278622
 H     13  10   7     1.873594608923   106.90033930   293.54856609
 O      1   2   3     2.711608848869   103.62134930   111.78341766
 H     15   1   2     1.870828872582   100.32453601   200.52101135
 O     15   1   2     5.654735093741   156.28440702    78.06245691
 H     17  15   1     1.882721163968   128.47837133   355.62416841
 H     17  15   1     1.832936938752    20.69232882   321.65690831
 O     14  13  10     4.133794815171   159.11950501   132.24995207
 H     20  14  13     1.792851215687    90.80064378   166.17623680
 H     20  14  13     1.861260331570   111.01353863    55.59724229
 O     16  15   1     5.136823470402   132.98164610   103.24921727
 H     23  16  15     1.923533286095   142.69618952   273.62901236
 H     23  16  15     1.769595088377    65.37368586   345.70186933
 O      3   1   2     5.021269395899   114.76472472   345.46328018
 H     26   3   1     1.842458753156   102.32958001    10.64917033
 H     26   3   1     1.796532332460    74.63815001   263.10800859
 O      3   1   2     5.714039379124   133.66306289   226.52575453
 H     29   3   1     1.784565953738   100.66393885   192.17186402
 H     29   3   1     1.809702623148    61.83956430   301.84794771
 O     16  15   1     5.309054326635   110.49022489   243.55320087
 H     32  16  15     1.839646207558    90.91342686   309.64880821
 H     32  16  15     1.844299129837    87.47280374   204.01663914
 O     22  20  14     5.556758896071   111.05699281   127.00120724
 H     35  22  20     1.861260331570    56.27738955   130.54822343
 H     35  22  20     1.788164275658    52.10086241   303.87044432
 O     18  17  15     3.844187899768   172.06280180   177.11264284
 H     38  18  17     1.853955212223   119.64014420   185.65256648
 H     38  18  17     1.895857796045   122.88858159    41.01621273
 O     23  16  15     5.958513569405   121.01462139   141.41247747
 H     41  23  16     1.773827852196    49.65991456   169.62346062
 H     41  23  16     1.880348722737   110.61385015   266.26244225
 O     26   3   1     5.220708328073   124.69065255   177.54776162
 H     44  26   3     1.890198506416   111.64316793    92.63789066
 H     44  26   3     1.820915627822    11.13148849    15.32823706
 O     25  23  16     5.757124403986    87.01423074   115.62422104
 H     47  25  23     1.775638805043    25.72924574   356.59703543
 H     47  25  23     1.863561262084   116.07378949   289.89284976
 O     22  20  14     3.519865399349   165.27232044   284.82877557
 H     50  22  20     1.882721163968   158.73696107   223.65040940
 H     50  22  20     1.815219421297    81.02242314   351.09517163
 O     11  10   7     4.376827657283   154.41011534     2.25650419
 H     53  11  10     1.804465832446   147.40077038   323.24611899
 H     53  11  10     1.785866184113    99.93926677   126.77142559
 O     28  26   3     3.448530150782   169.47525842   252.35034405
 H     56  28  26     1.824442259198   105.02027930    65.41541410
 H     56  28  26     1.764441652766   123.08787711   200.71990822
 O     13  10   7     6.265461021064   117.37576445   146.36774104
 H     59  13  10     1.836926560146    29.03714366   163.13297129
 H     59  13  10     1.725041549893    86.30594538   286.61069529
 O     29   3   1     5.300673384403   167.30399682    88.99795995
 H     62  29  30     1.807333126062   122.83968098   187.33954150
 H     62  29  30     1.793349105450    16.31099517   164.78170214
 O     60  59  13     4.407358314527   131.10531979   191.59088186
 H     65  60  59     1.786965640103   118.33609485   233.33136795
 H     65  60  59     1.813841794823    89.93089548   347.27184007
 O     39  38  18     3.855272890329   160.95960207    18.48236183
 H     68  39  38     1.840034400474   112.65332648   194.68788071
 H     68  39  38     1.821405846065   114.53400345   313.07532010
 O     31  29   3     5.521461566176   114.05850200   122.98737236
 H     71  31  29     1.836343254529   141.44318718   221.34487167
 H     71  31  29     1.839646207558    85.67514258   325.91553908
 O     18  17  15     5.319872755216    93.99902981   232.29250607
 H     74  18  17     1.803872030258   138.51813081    52.94287931
 H     74  18  17     1.800106734356    46.65075805   344.73750362
 O     48  47  25     4.781156501952   113.63254853   249.95288468
 H     77  48  47     1.848650608469   105.23261652    73.93024145
 H     77  48  47     1.831085142260    61.73871989   167.30172110
 O     20  14  13     5.078759838054   124.56218252   269.99011447
 H     80  20  14     1.849423132785   103.11680833   102.53937379
 H     80  20  14     1.895198416372     7.16480705   127.14078683
 O     19  17  15     5.274773706356   118.27236426   239.71365312
 H     83  19  17     1.928909660640    49.29569169   149.41179866
 H     83  19  17     1.806443763361    71.34269379   282.92877393
 O     27  26   3     4.176123736525   141.32376175   278.28692734
 H     86  27  26     1.870256140632    96.71383984    30.63868640
 H     86  27  26     1.756225703217   136.96537964   153.57044904
 O     21  20  14     3.420404302397   156.82115082    68.58096760
 H     89  21  20     1.828548065971   127.45520764   236.22144174
 H     89  21  20     1.831475149749   119.36451819    86.34807541
 O     31  29   3     3.733584294722   143.02173475   204.85235206
 H     92  31  29     1.846621194502    94.48279633   266.45807155
 H     92  31  29     1.814530738800   130.98334455   142.94427811
 O     27  26   3     4.798155692954   120.00313735   107.91117569
 H     95  27  26     1.846331096127    80.24570818   126.64038184
 H     95  27  26     1.750930947628    68.95020795    18.97393374
 O     25  23  16     4.018590488645   176.92853250   192.30336931
 H     98  25  23     1.830207321543   118.91419517    77.96039045
 H     98  25  23     1.809998592178   135.87577680   239.09331118
 O     30  29   3     3.704682655930   162.21884200    39.79676551
 H    101  30  29     1.844783134341    87.29558669    82.07360729
 H    101  30  29     1.824540123876   154.55481734   177.31340774
 O     42  41  23     3.665289348459   163.33929732   194.77828831
 H    104  42  41     1.860972515223   127.04087597   256.67933436
 H    104  42  41     1.886794784855   131.58633245    91.52305351
 Q     93  92  31     5.672830695818    98.29086357   149.17567394
 Q    107  93  92     2.887758761381    71.41557271   278.42347681
 Q    108 107  93     1.559338983034    25.91171482   190.53642092
 Q     75  74  18     4.228808520796   149.29216444    61.49706283
 Q    110  75  74     2.833644180285    68.22847857   111.70693710
 Q    111 110  75     1.545537215881    24.59709026    80.51056692
 Q     90  89  21     3.681087558850   158.00530215    26.30126395
 Q    113  90  89     2.979421593537    80.45643297   183.29185136
 Q    113  90  89     1.604598942086    70.33927712   159.89361238
 Q     58  56  28     6.884129913564   128.79492764    99.43247296
 Q    116  58  56     3.012676293811    86.87898754   220.15678500
 Q    116  58  56     1.616240683186    90.82203006   196.84969530
 Q     44  26   3     4.087141691676   131.61946529   342.92525732
 Q    119  44  26     2.901698938518   129.12222240   162.42026698
 Q    120 119  44     1.560712446879    24.78020032   149.17979373
 Q     67  65  60     9.531977930322   138.68233877    75.42677540
 Q    122  67  65     2.905880240280    74.00512852   294.16229773
 Q    123 122  67     1.601480185120    25.15294877     9.15700394
 Q     80  20  14    11.629817418728   129.62145757   268.68464693
 Q    125  80  20     2.896463823091    58.91479059   330.28586219
 Q    126 125  80     1.595224379236    24.95265157   127.42506447
 Q    110  75  74     4.739748087766   124.51120491   325.41991204
 Q    128 110  75     2.903236881818    72.12276180   108.78578387
 Q    128 110  75     1.590291839481    48.91970059   100.57237616
 Q     80  20  14     6.230596431595   109.87558603   222.79183363
 Q    131  80  20     2.796156184330    12.05466931   339.93283539
 Q    131  80  20     1.531261306205    36.04442909   314.83365069
 Q     38  18  17     3.964373399953    85.85989932   295.74809288
 Q    134  38  18     2.996095082213   101.28186947    95.83385585
 Q    135 134  38     1.641344367069    24.96588540   180.68050292
 Q    105 104  42     5.467451586144   167.02664512   188.29397932
 Q    137 105 104     2.915388735006    50.42157562    80.66942717
 Q    138 137 105     1.568131137195    23.55932565   343.85794426
 Q     39  38  18     5.838428086937   109.60440183   123.97522724
 Q    140  39  38     2.930050687765    47.11366289   238.58051360
 Q    141 140  39     1.516262364387    25.27411669   146.26794502
 Q     56  28  26     4.157612230687    91.58709414   278.22798359
 Q    143  56  28     2.836855965899   144.74364296   343.21071081
 Q    144 143  56     1.555785256049    24.32460630   167.26748433
 Q    116  58  56     4.508333701507   110.87464682    42.01123647
 Q    146 116  58     2.806100144150    63.80498108   288.09768756
 Q    147 146 116     1.531261306205    27.08387298   300.69709989
 Q    135 134  38     4.952020032475   172.51465452    93.24634839
 Q    149 135 136     2.869709510817    47.25883748    77.11132838
 Q    149 135 136     1.542762045815    24.11178401    92.74561113
 Q    117 116  58     6.436619150920   112.55903646   184.87705242
 Q    152 117 116     2.902683316102   122.36635955   256.46978405
 Q    152 117 116     1.572338450661   120.06023707   227.79117110
 Q    129 128 110     5.515508157307   145.66001100   148.68642876
 Q    155 129 128     3.078224082612    55.60922358   337.31723528
 Q    155 129 128     1.658443293006    43.58510500     3.50719625
 Q    125  80  20     9.254816777765    93.23853848   128.06040393
 Q    158 125  80     2.993829603566    57.21696182   224.02623958
 Q    159 158 125     1.607489512744    23.67817513   322.50669427
 Q    155 129 128     8.670404536098   116.24198230   121.90337844
 Q    161 155 129     2.759647246126   121.61636225    98.07714055
 Q    161 155 129     1.540909155735    94.67919743   107.37846876
 Q    152 117 116     5.413793285860    69.53341413    68.93747978
 Q    164 152 117     3.143200287138    60.27828818   339.60430699
 Q    165 164 152     1.685250095426    22.74312631    19.39714130
 Q    113  90  89     4.308782787171   136.43117137   345.24052755
 Q    167 113  90     3.163527978947    73.62680441   246.24559067
 Q    168 167 113     1.678455560633    21.25095360    80.77787457
 Q    168 167 113     4.771324605422   154.39760607   214.01589421
 Q    170 168 167     2.904835479091    62.21045085   155.38553306
 Q    170 168 167     1.582074385493    46.32629351   129.42670989
 Q    150 149 135     4.636303562017   107.06594799   156.85125101
 Q    173 150 149     2.878034910423    98.97478244   220.61385664
 Q    173 150 149     1.579476467711    72.67090318   215.30717042
 Q     72  71  31     5.447592423241   146.73156153   126.67434052
 Q    176  72  71     2.976123682796    99.70326110   254.49369565
 Q    177 176  72     1.579476467711    23.88542671    49.19917232
 Q     71  31  29     4.747276401549   109.35705858    60.57683495
 Q    179  71  31     2.828977458463   171.97092283   313.35136397
 Q    180 179  71     1.543803319203    25.72270420   322.12514653
 Q     35  22  20     8.088579740351   132.36466728     8.86743203
 Q    182  35  22     2.909196404697   136.23034071   262.82432957
 Q    182  35  22     1.561741752089   128.76994981   231.67812156
 Q    120 119  44     4.971021487250   129.01680194   268.48628175
 Q    185 120 119     3.061647947467    87.33314736   180.34283469
 Q    185 120 119     1.638077573476    80.75338979   157.66477641
 Q    107  93  92     5.683427925930    80.63973602   164.39486096
 Q    188 107  93     2.991622094316    40.47162847   113.57800547
 Q    188 107  93     1.609154787730    63.47036915   117.12599043
 Q     95  27  26     8.331656582662   151.85284087   305.60219394
 Q    191  95  27     2.932974282909    28.01151046   344.88800768
 Q    192 191  95     1.621424667024    26.02222045    27.81214200
 Q     97  95  27     4.903466091514    93.28814423   144.28333387
 Q    194  97  95     2.967411622072   139.96911822   290.20601688
 Q    194  97  95     1.597349630903   115.84908586   294.06917325
 Q    193 192 191     6.412300516868    97.00159776    96.21554213
 Q    197 193 192     2.874247979900    28.64722848     3.70344642
 Q    198 197 193     1.569041782531    26.37689494   227.78793286
 Q    102 101  30     6.422845263345   134.19068708   100.88924042
 Q    200 102 101     2.879647498263   117.25677758    36.84719840
 Q    200 102 101     1.606822919511    90.90408187    31.01437607
 Q     59  13  10     3.443348595806   133.40838037   160.90006594
 Q    203  59  13     3.103353802620   150.01670163   267.64373613
 Q    204 203  59     1.660057454851    21.60310058   135.64273467
 Q    175 173 150     4.189655381874   109.61253951   283.77395917
 Q    206 175 173     2.870704857739   122.48764249    24.57142209
 Q    206 175 173     1.574834767879   144.23459225     5.52271492
 Q    158 125  80     4.578522135838    68.75829570   356.52969204
 Q    209 158 125     2.784125246424    96.94628721    89.22627573
 Q    210 209 158     1.535918437719    26.47248983   156.25085262
 Q    137 105 104     5.454078317553   128.48893853    51.57992834
 Q    212 137 105     2.853611606903    60.80670869   162.09441592
 Q    213 212 137     1.561284366883    25.20776788   119.77561686
 Q    161 155 129     4.710272696597   131.02506596   264.04335442
 Q    215 161 155     2.978702360794    86.59870270   353.99927270
 Q    216 215 161     1.620984122343    24.29036383   306.21466302
 Q    200 102 101     6.187778303686    92.73990392   165.20554532
 Q    218 200 102     2.840944155181   125.32430898    64.18698851
 Q    219 218 200     1.578458727264    27.44570519   261.34708177
 Q    162 161 155     8.578565756999    97.50694817   314.20033112
 Q    221 162 161     2.806100144150    49.30955897    51.53159672
 Q    221 162 161     1.548192085903    73.23456184    66.66283736
 Q    187 185 120     5.403592493685    83.73477866   282.08606361
 Q    224 187 185     2.990905795469    86.82957455    22.77771871
 Q    225 224 187     1.626701897143    24.15855016   110.38666229
 Q    109 108 107     3.880615997466   118.40197047   189.75821980
 Q    227 109 108     2.920039651982   149.38686603     6.43198353
 Q    228 227 109     1.611594078411    25.52212245   171.70486505
 Q     37  35  22     5.669524840970    96.75646854   234.55994249
 Q    230  37  35     2.978642416893   106.51766228   347.20813408
 Q    231 230  37     1.615135561222    23.54862317   163.93071925
 Q    231 230  37     4.111446537059   117.15565289   333.52306129
 Q    233 231 230     2.834211230455    76.98622567    56.00629304
 Q    233 231 230     1.545190592197    70.80197212    83.17691674
 Q    144 143  56     9.349084636655   149.17853915   290.45243771
 Q    236 144 143     3.006981248465   137.06576229    99.14580961
 Q    237 236 144     1.596119566949    22.28644513   186.05539720
 Q    236 144 143     6.426180362798    51.54117995   168.11086768
 Q    239 236 144     2.952693304797   155.40657343   152.32879149
 Q    240 239 236     1.594104687669    24.68694325    75.83582645
 Q    170 168 167     5.386283054720   115.31545501   291.42023213
 Q    242 170 168     2.839686877656    50.37697150     1.16200943
 Q    242 170 168     1.576194729072    37.81613456   326.05561378
 Q    188 107  93     6.641681700049    98.35916360   203.04499215
 Q    245 188 107     2.800495071987    19.61422987   276.05492621
 Q    246 245 188     1.560369194256    26.87579455   297.11309960
 Q    180 179 181     4.640037720571   147.93343411   161.51499495
 Q    248 180 179     2.838051584185    64.41998931   171.76943468
 Q    249 248 180     1.560712446879    26.07600321   306.14756882
 Q     43  41  23     4.610699417537   135.22766262   281.69779475
 Q    251  43  41     2.808898485953    76.28419385   221.52214217
 Q    252 251  43     1.560712446879    26.48245834   330.65750874
 Q    112 111 110     6.291085339627   118.69215200   195.36108693
 Q    254 112 111     2.826135819209    21.72254233   300.77163464
 Q    255 254 112     1.547384564176    25.84603427   164.52537598
 Q    164 152 117     7.181232816685   154.34729591   345.97789166
 Q    257 164 152     3.061414661278    96.49045697   356.89391311
 Q    258 257 164     1.610818341144    23.02661507   315.34877376
 Q    236 144 143     5.928833169224   102.48593226   339.34575357
 Q    260 236 144     3.074219113081    68.90247002   293.05865141
 Q    261 260 236     1.616572072456    21.40114800   169.20408826
 Q    196 194  97     4.705456019619   102.71604644    69.53340628
 Q    263 196 194     2.744530399136    82.04800214     1.04334240
 Q    263 196 194     1.518733285954   108.14463053   353.03092524
 Q    185 120 119     4.166921113754   106.49358740   357.21926148
 Q    266 185 120     2.760682275603    84.86887502   272.76313023
 Q    267 266 185     1.529394482827    28.07569433   328.01406231
 Q    184 182  35     3.953729799003   102.42723015   338.50153169
 Q    269 184 182     3.013802162473   152.21370894   194.74935471
 Q    269 184 182     1.639385072080   174.21094004   160.56520730
 Q    136 135 134     6.455040039168    85.64680600   221.09768473
 Q    272 136 135     2.870207227425    23.49075878   150.32665044
 Q    272 136 135     1.560712446879    46.89745669   135.48518844
 Q     83  19  17     3.898244401068   143.81322954   203.14505023
 Q    275  83  19     2.830365665985   135.75941707   211.35273176
 Q    275  83  19     1.555555704553   131.25813657   177.80611232
 Q    120 119  44     5.649427855165   105.18865863    21.52101088
 Q    278 120 119     3.082803093806    51.08602198   213.98717727
 Q    279 278 120     1.629334102581    23.04635922   274.74924928
 Q     51  50  22     4.847175161004   166.85044774   270.05757045
 Q    281  51  50     2.985886892120    60.08391451    32.26296671
 Q    281  51  50     1.607600584744    47.26760042    56.55665928
 Q    127 126 125     3.654996106613    84.52781541   261.85964714
 Q    284 127 126     3.184959473022   157.27248561    54.05972111
 Q    285 284 127     1.681856259190    19.98337856   234.82528325
 Q    281  51  50     6.313043028304    96.33826204   171.66243442
 Q    287 281  51     2.715491084858    91.85745759    56.93200516
 Q    287 281  51     1.515909046809    88.18239191    84.72565199
 Q    288 287 281     5.085329921011   142.06245385    10.75050550
 Q    290 288 287     2.900960436125   110.96219142    43.50291529
 Q    291 290 288     1.570179346505    24.07297747   182.69246045
 Q    156 155 129     4.358267315902   169.25367546   165.96277493
 Q    293 156 157     2.814994303202    77.00215524   162.00362309
 Q    293 156 157     1.560712446879    54.18890238   175.99379857
 Q    208 206 175     3.985261719172   143.38645738   267.26549168
 Q    296 208 206     2.876607636858   111.95413104   150.72484336
 Q    296 208 206     1.584329981713   137.41977398   150.19252866
 Q    194  97  95     4.951118534218   115.33670226   115.17864168
 Q    299 194  97     2.903236881818    58.60451652   310.18525582
 Q    299 194  97     1.558537236836    36.60714804   326.13599654
 Q    141 140  39     3.595101535733    89.50274462   229.56032088
 Q    302 141 140     2.907293143120   125.02679188   233.05329613
 Q    303 302 141     1.579250359848    25.17305034   215.95693122
 Q    277 275  83     3.900854326960   101.81783924   251.53673288
 Q    305 277 275     2.985647686280   136.45620117    15.64782126
 Q    305 277 275     1.595560133485   156.51204413     3.06336578
 Q    215 161 155     4.592695473174   103.35055673   146.99199274
 Q    308 215 161     3.026749047243    72.47136975   292.26364510
 Q    309 308 215     1.635022677247    22.64195545    54.98611419
 Q     36  35  22     6.078635382970   131.91357937   182.06110300
 Q    311  36  35     2.775582501948    42.88667012   241.52826699
 Q    312 311  36     1.540909155735    26.62055984   334.34610123
 Q    278 120 119     4.705456019619   110.97853453    40.04710182
 Q    314 278 120     2.882188592057    68.61313782   254.83578427
 Q    314 278 120     1.569041782531    53.48194008   228.41781620
 Q     32  16  15     4.541676754781   112.17067571   116.47364753
 Q    317  32  16     2.985827092457   156.64351333   224.31223236
 Q    317  32  16     1.613033743568   179.29631254   155.98876983
 Q    140  39  38     5.224537431511    90.06036972    52.90904249
 Q    320 140  39     2.910055534162    68.21285067    31.14370701
 Q    320 140  39     1.578911137342    45.62105985    35.27743279
 Q     47  25  23     3.421709113004   112.56059129   105.92644028
 Q    323  47  25     2.784125246424   137.91743495   164.09658026
 Q    324 323  47     1.531261306205    26.14218160   162.56235483
 Q    156 155 129     4.495324441762    78.68306657   141.10074381
 Q    326 156 155     3.087722294265   106.08328067    79.33229066
 Q    327 326 156     1.617124236994    25.08152538   205.01652628
 Q    222 221 162     5.395126743401    79.97898366   296.18746896
 Q    329 222 221     2.970418667312    95.52661838   338.23170677
 Q    330 329 222     1.625713721352    24.51174565   103.92171453
 Q    144 143  56     4.545763612362   126.20452402    22.55931592
 Q    332 144 143     2.840252721415    74.24156639   290.37502217
 Q    332 144 143     1.556703123536    58.56036142   267.41472336
 Q     98  25  23     3.903462507810    83.55331560   358.08201034
 Q    335  98  25     2.874744910744   124.90288356   256.83519632
 Q    335  98  25     1.580493552795   147.39834924   273.74348281
 Q    274 272 136     3.807036097250    90.80582485   100.77601660
 Q    338 274 272     2.881692944832   129.15033383   263.57880617
 Q    338 274 272     1.569041782531   140.26828947   295.37456152
 Q    303 302 141     7.739253354903   115.76900509   110.73724415
 Q    341 303 302     2.881692944832   141.02972141   131.94340679
 Q    342 341 303     1.567561715215    24.41892022   311.19193418
 Q    199 198 197     6.681458061694   110.41261209   103.49844983
 Q    344 199 198     2.899359702300     9.15474529    60.35797900
 Q    345 344 199     1.598355342757    25.03391101   191.30330759
 Q    303 302 141     4.791788063417   132.74241280    58.32752506
 Q    347 303 302     2.809216302961    67.54818816   160.23858510
 Q    348 347 303     1.560483620186    26.10983309    66.50939533
 Q    142 141 140     4.316938624163   119.12389004   184.61609427
 Q    350 142 141     2.773780676894   174.46591123   178.14701492
 Q    350 142 141     1.530328179180   150.09840409   210.88011439
 Q    220 219 218     3.618911890618    99.80841726   214.12262974
 Q    353 220 219     2.778861395592   147.96994200   267.87446507
 Q    354 353 220     1.548422729046    28.12961199   167.03314013
 Q    245 188 107     4.848464269072    86.90670590    62.82319730
 Q    356 245 188     2.788610916174    67.01569885    93.78001685
 Q    357 356 245     1.528927420827    25.94440972   159.85285096
 Q    126 125  80     3.783371417565   156.37625483   340.54081653
 Q    359 126 125     3.039699528232    77.78823420   265.69969404
 Q    359 126 125     1.631414919961    67.52626924   288.63537777
 Q    247 246 245     4.077694471982    93.36235770   156.54804887
 Q    362 247 246     3.113578291736   126.04472847    37.12565781
 Q    362 247 246     1.636223495266   141.99081548    15.58429215
 Q    347 303 302     6.231083589848   160.52012448   153.52469957
 Q    365 347 303     3.036584689774   113.49099548   183.59846965
 Q    366 365 347     1.639711783826    23.02699403    37.16719541
 Q    136 135 134     4.137680407872   122.13557078   141.08637962
 Q    368 136 135     2.888438823185   156.14342917   316.65241472
 Q    368 136 135     1.586582371224   169.47605814   226.64453044
 Q     62  29  30     3.227561510906   105.57094062   309.55916996
 Q    371  62  29     2.932060972578   145.42547951   223.15899452
 Q    371  62  29     1.588269567161   170.94417886   240.75080966
 Q    313 312 311     4.228850743647   125.59904664   243.10653355
 Q    374 313 312     2.962111808158   129.96962380    79.41968234
 Q    374 313 312     1.583879119444   152.17089123    68.32303536
 Q    127 126 125     3.775339876171   123.16946970   157.98291220
 Q    377 127 126     2.841886748297   155.60442408     7.29938090
 Q    377 127 126     1.572338450661   174.90007801   110.19145032
 Q    372 371  62     4.795363913966   130.86341005    26.61086862
 Q    380 372 371     3.035349624337    61.70600796   239.89349767
 Q    380 372 371     1.587594903951    40.69399501   247.76562054
 Q    326 156 155     8.395021945309   108.59826964   196.30191900
 Q    383 326 156     2.940999184014    54.02509410   311.75389077
 Q    384 383 326     1.589393369443    25.50548822    63.56797313
 Q     74  18  17     6.106739984581   127.33513319   211.11654650
 Q    386  74  18     2.980440209482    69.96035207    41.26892433
 Q    387 386  74     1.613033743568    24.54476147   218.27364618
 Q     74  18  17     3.601849737891   109.74011786   275.03323435
 Q    389  74  18     3.062639215529   152.76983505     1.94762721
 Q    389  74  18     1.598467049459   167.91221995   307.22711185
 Q    125  80  20     5.012015428927    74.90542979   188.46756618
 Q    392 125  80     2.720549398812   162.07642465   325.94693354
 Q    393 392 125     1.514730726346    27.80845429    78.53952107
 Q    351 350 352     3.973371081522   117.08262449   146.34697106
 Q    395 351 350     2.798135041101   127.15062384   260.14343801
 Q    395 351 350     1.548768629358   102.45643726   246.36695237
 Q    260 236 144     5.968543761223    78.21534715   100.86053233
 Q    398 260 236     2.783612138191   158.44972647   125.91562059
 Q    399 398 260     1.550727273749    26.97166485   178.50680461
 Q    203  59  13     3.614567457010   117.56246965   147.58979984
 Q    401 203  59     2.870704857739   144.36928427     2.53677137
 Q    402 401 203     1.548768629358    23.86216190   258.15339534
 Q    174 173 150     4.185690064452   122.79417776   140.08438474
 Q    404 174 173     3.127425386545    69.42578026   119.45530327
 Q    405 404 174     1.656719786910    22.66036261    51.97816636
 Q    154 152 117     3.796468739024   119.79077463   303.68364423
 Q    407 154 152     2.921751281468   151.50943173   233.42271419
 Q    407 154 152     1.607267345718   164.52863310   298.61370789
 Q    226 225 224     3.601254816937   131.48611463   136.50691220
 Q    410 226 225     2.875676424624   140.87103440   354.62356619
 Q    411 410 226     1.587144969153    25.20458880   162.97669407
 Q     91  89  21     4.395797079494   151.29028353   160.95739977
 Q    413  91  89     2.912508793352    63.28882446   131.80606054
 Q    413  91  89     1.587144969153    51.93350129   157.14933770
 Q    282 281  51     4.258765234628   114.22128730   256.28339398
 Q    416 282 281     3.053062970325    87.65307070   206.63273901
 Q    416 282 281     1.653699328997    68.51872343   222.23084495
 Q    121 120 119     4.092555242403   121.67844321   225.10082692
 Q    419 121 120     3.043397925109   124.81894683   180.09315374
 Q    419 121 120     1.635350260516   144.82315298   168.12757094
 Q    117 116  58     4.058338113866   128.59973746   124.84164915
 Q    422 117 116     2.851170294825    79.07316088   217.94045799
 Q    423 422 117     1.565053797259    25.63049904     5.06116899
 Q    131  80  20     6.503898193173    93.00561384   217.07381113
 Q    425 131  80     3.073347776927    79.68887457   251.61632420
 Q    425 131  80     1.664461510320    90.77683361   230.55537637
 Q     67  65  60     3.771033610347   144.66175044   251.28432584
 Q    428  67  65     2.680881410973    88.93335951   340.65757185
 Q    429 428  67     1.507167660954    27.55723764   258.00220254
 Q    357 356 245     5.552901642451   158.65611979    89.63238682
 Q    431 357 356     2.833140040410    60.37810306   159.23480922
 Q    431 357 356     1.550727273749    40.55463033   180.16466597
 Q    133 131  80     4.228850743647    81.96697616   148.90889388
 Q    434 133 131     2.761393633326   126.50449601   183.63853118
 Q    435 434 133     1.544034617926    27.73294589   186.91233434
 Q    248 180 179     4.763834295301   111.40562624   286.89173659
 Q    437 248 180     2.934252439790    74.52971931    11.93574355
 Q    438 437 248     1.601814628098    24.40153053   301.28053321
 Q    111 110  75     5.473913949916   111.88587249   173.90253821
 Q    440 111 110     2.974683448643    50.39663590     2.12185487
 Q    441 440 111     1.612037189246    22.82168784   122.91066341
 Q     94  92  31     4.616195212499   140.38074483   174.09978553
 Q    443  94  92     2.832131491438    72.62933250   149.28421551
 Q    443  94  92     1.520378336031    53.45756061   170.64348508
 Q    366 365 347     4.259813257154   137.15690726   290.08499421
 Q    446 366 365     2.933217784303   104.44307686   248.12047834
 Q    447 446 366     1.590291839481    23.74102755    33.31066983
 Q    118 116  58     3.741944056351   100.64350000   333.36783117
 Q    449 118 116     2.853298734907   172.58064625   302.85783734
 Q    449 118 116     1.583202585298   159.68798937    77.42686382
 Q    392 125  80     3.825423727486    79.56103679   194.15727602
 Q    452 392 125     2.799729874539    86.47882402    60.68081089
 Q    452 392 125     1.560712446879    70.47034922    37.78891126
 Q    404 174 173     4.280552978640   125.55675763   343.48636356
 Q    455 404 174     2.794239827320    92.85109086   283.20110818
 Q    456 455 404     1.552223393030    27.22604844   338.36835293
 Q    271 269 270     3.873062748790    87.85335268   268.02897441
 Q    458 271 269     2.829608546310   138.88543520   113.67531294
 Q    459 458 271     1.545075033689    26.23061777   192.38917494
 Q    292 291 290     4.367312048651    95.04301456   209.76645924
 Q    461 292 291     2.994485576278   114.34401708   350.96111816
 Q    462 461 292     1.617345050027    22.95655466   158.12530362
 Q    388 387 386     4.015879233714   108.02847370   118.99088405
 Q    464 388 387     2.899729180844   149.54139297    89.06294205
 Q    464 388 387     1.570293057577   166.07592443    32.04721374
 Q    169 168 167     3.811489074095   104.07935055   192.06689081
 Q    467 169 168     2.871886384153   147.80759810   227.33660167
 Q    468 467 169     1.551187771836    27.57242733   147.01453829
 Q    356 245 188     4.982394743776    81.63423588   275.83536915
 Q    470 356 245     2.922728905413    77.31433139   183.19127350
 Q    471 470 356     1.566764176769    23.36056098   329.43172557
 Q    421 419 121     4.135910757228    95.25893877   244.60582408
 Q    473 421 419     2.718251332081   167.11237666   151.20157887
 Q    473 421 419     1.532659931529   158.62624602    40.94287896
 Q    274 272 136     4.135738067843   126.29750194   192.55344754
 Q    476 274 272     2.992278550962   118.05391454   236.63856093
 Q    477 476 274     1.599360422199    23.18603141   165.28093544
 Q    382 380 372     3.905154605116   110.65148473    92.51093752
 Q    479 382 380     2.990607286980   155.10041770   173.83931044
 Q    480 479 382     1.614140304543    23.54828197   199.58228584
 Q    311  36  35     4.443428913714    76.11779669    58.18470081
 Q    482 311  36     2.874247979900   116.74951472    71.48046620
 Q    483 482 311     1.564140830113    23.53609514   128.64540892
 Q     97  95  27     4.212606048680   139.73516845   202.53718746
 Q    485  97  95     3.006803104489    95.01233626   166.63811611
 Q    486 485  97     1.610374894930    22.08867708   320.75371472
 Q    108 107  93     4.198467965996   135.12648219    50.46990324
 Q    488 108 107     2.937962027676    89.95521350   212.72838620
 Q    488 108 107     1.574040914563    76.49715257   191.52744028
 Q    254 112 111     4.085219029923   131.69284396   160.11662300
 Q    491 254 112     2.785151179299    92.23942325   301.16361714
 Q    491 254 112     1.527525377964    68.47689687   313.59197320
 Q    325 324 323     3.816591878749    87.81833363   159.15342527
 Q    494 325 324     2.881940779100   122.25045464    63.26646426
 Q    494 325 324     1.580606521849   145.77761740    52.46413813
 Q    146 116  58     3.880984072587   111.80060500   105.32903823
 Q    497 146 116     2.951483630731    69.04614979   191.07676779
 Q    497 146 116     1.609820415385    71.62545756   218.18841825
 Q    331 330 329     3.997518999016   104.67387268   113.50262650
 Q    500 331 330     3.087028294115   136.78591364    50.79221199
 Q    500 331 330     1.643084001226   142.98290789    20.78695552
 Q    409 407 154     3.878176617435    89.65205292    34.90370766
 Q    503 409 407     2.585612215066   112.50959644    12.88283787
 Q    503 409 407     1.476648978012   141.24117458     5.49952578
 Q    289 287 281     3.515957228139   118.59321222    22.34981481
 Q    506 289 287     2.974563397653   157.43211551    81.87505434
 Q    506 289 287     1.611150845708   174.39359404   339.78916743
 Q    260 236 144     4.195830389727    89.51883482   149.81046446
 Q    509 260 236     2.915021241309    66.51860065   215.24844948
 Q    509 260 236     1.592087258443    48.89607636   236.66434469
 Q    482 311  36     6.510401365843    70.83283859   258.73879649
 Q    512 482 311     3.087490978214    69.35046836    46.99311753
 Q    513 512 482     1.612701627218    22.88160063   246.86792114
 Q    448 447 446     3.374153506299    89.96568206   144.27824945
 Q    515 448 447     3.018478902846   127.44404706   328.71080207
 Q    516 515 448     1.605377684642    23.41679101   173.75600132
 Q    347 303 302     3.882548002563   139.60980055    44.11453327
 Q    518 347 303     2.922728905413    81.12951424   335.69125359
 Q    518 347 303     1.554866846727    81.23500997     0.73985912
 Q    223 221 162     4.476258239852   103.12286276   201.12704414
 Q    521 223 221     3.019661738780   142.31860091   293.65007352
 Q    522 521 223     1.627908852951    23.11870197   142.04194731
 Q    346 345 344     4.137766712933   123.16715495   250.84536455
 Q    524 346 345     3.035467271267   141.04772273   305.34663524
 Q    524 346 345     1.639929555496   146.29685353   344.71100036
 Q    497 146 116     3.818836822944   114.15782669    19.20741817
 Q    527 497 146     2.951907073042    90.13431320   115.84885664
 Q    527 497 146     1.561055624025    72.39158206    98.42750287
 Q    450 449 451     3.686952061085   124.88623185   147.64848668
 Q    530 450 449     2.859050098782    79.20233189   122.49524410
 Q    531 530 450     1.572111316178    26.08017817    65.63083767
 Q    103 101  30     3.785541728948   164.21672437     1.27140596
 Q    533 103 101     3.020075621910    73.37796136   276.13044678
 Q    533 103 101     1.595783930405    68.85207093   251.89942991
 Q    124 123 122     3.615258966116   106.83665635   111.43129185
 Q    536 124 123     2.533431442743   135.28579702    65.83926955
 Q    537 536 124     1.447707832076    29.64698597   192.19412855
 Q    456 455 404     3.800041444423   168.14635625   208.22790311
 Q    539 456 457     2.990905795469    69.75538672   105.36857697
 Q    539 456 457     1.599583687422    74.19165777   129.65129235
 Q    400 399 398     3.693145695875   121.43079831   230.11506241
 Q    542 400 399     3.104274235311   132.60143550   328.29685907
 Q    542 400 399     1.650997822098   152.60068291   350.96142324
 Q    399 398 260     5.562475562517   117.93744477   354.77174899
 Q    545 399 398     2.970959612228    59.36117559    92.70693041
 Q    545 399 398     1.601034152474    47.49448865    66.65847731
 Q    358 357 356     3.866603179537    86.78302402   127.95812374
 Q    548 358 357     2.796666991090   149.86683258   226.46075118
 Q    548 358 357     1.551302874999   160.96068285   287.75475828
 Q    493 491 254     3.752046361110   106.62187633   106.00373937
 Q    551 493 491     2.996869721223   145.67811826   174.28612511
 Q    551 493 491     1.612812340267   159.94512713   133.77252999
 Q    304 303 302     3.682493951660    95.46863145   265.12950700
 Q    554 304 303     3.008524721065   160.15157998    95.17198448
 Q    555 554 304     1.636769030404    24.22560766   150.60002851
 Q    191  95  27     4.068708072249   152.89031863   181.67655257
 Q    557 191  95     2.792066365983    71.15197928   170.79875475
 Q    557 191  95     1.536731984677    50.79615059   150.67845657
 Q     44  26   3     4.118129068638    83.69285756   198.94279723
 Q    560  44  26     2.965967157462   168.36051072    48.40518361
 Q    560  44  26     1.622415455181   167.13594552   248.42218681
 Q    385 384 383     3.631324015639    99.72464521   223.31324159
 Q    563 385 384     2.857488373588   146.98441840   247.57340453
 Q    563 385 384     1.591077584570   172.83738001   219.43275995
 Q    220 219 218     3.523110450248   112.51041613   128.98425038
 Q    566 220 219     3.009948762509   144.05913796   338.58318347
 Q    567 566 220     1.592423674138    23.43416485   229.01144570
 Q    265 263 196     3.897144961993    95.67868006   169.45832114
 Q    569 265 263     2.913428232966   144.57310261    86.00414032
 Q    570 569 265     1.578571841939    25.05297009   143.74513277
 Q    130 128 110     3.703766806632   101.61931211   284.69919590
 Q    572 130 128     2.718579746263   159.22076253   133.01991970
 Q    572 130 128     1.510599366584   166.84187830   238.99396867
 Q    263 196 194     5.967616302056    74.73257944    80.42405415
 Q    575 263 196     3.009414825934    78.59333972   269.32478635
 Q    576 575 263     1.619772006655    23.10774509   174.15584480
 Q    195 194  97     4.598756388541   128.13373509    44.26584413
 Q    578 195 194     2.784253508707   138.15890619     2.94080080
 Q    578 195 194     1.570293057577   127.61668539    39.04541239
 Q    579 578 195     4.257633080545   147.72942944   279.16115362
 Q    581 579 578     2.750833771956    68.97457319   236.09511310
 Q    582 581 579     1.536731984677    27.78278602    26.71338058
 Q    472 471 470     3.438990056311   115.81330996   228.34644881
 Q    584 472 471     3.139278212826   165.77676967   262.61775257
 Q    584 472 471     1.659196763955   173.90511900   110.36337764
 Q    139 138 137     3.651819357219   123.65946027   230.00524124
 Q    587 139 138     3.016644590577   136.84431476    27.42375309
 Q    587 139 138     1.621424667024   157.25956339    51.86809421
 Q    334 332 144     3.566529550653   101.85514722   260.83057033
 Q    590 334 332     2.729656907552   138.22178145   110.57002864
 Q    591 590 334     1.510126491516    27.43417067   228.09154833
 Q    295 293 156     4.479727234346   106.85266641   108.55716164
 Q    593 295 293     2.705544076991   142.47726060    57.56516685
 Q    593 295 293     1.486170789872   146.79977711   104.76259432
 Q    251  43  41     4.619327209159   118.09694417   351.58998800
 Q    596 251  43     2.814233048137    72.51104146   114.21997632
 Q    596 251  43     1.562541854038    56.08712789   137.79367810
 Q    158 125  80     3.772311806505   165.51474390    28.29370543
 Q    599 158 160     2.999728193906    91.97668378   169.44554303
 Q    599 158 160     1.616130204996    74.53939469   184.89946809
 Q    425 131  80     4.541087000667   133.44473149    48.89239163
 Q    602 425 131     3.006565562767    71.81947607   350.21702459
 Q    602 425 131     1.613476459027    59.51109964   328.89849980
 Q    481 480 479     3.578624429208   114.76536453   229.55647732
 Q    605 481 480     2.937354219567   127.30316487   358.53213984
 Q    605 481 480     1.608488884624   148.72758673    16.66409024

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
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

-------------------------------------
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 final016.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    607
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   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 = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    246670
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    292450
          la=0 lb=0:  64947 shell pairs
          la=1 lb=0:  71161 shell pairs
          la=1 lb=1:  19469 shell pairs
          la=2 lb=0:  36710 shell pairs
          la=2 lb=1:  20949 shell pairs
          la=2 lb=2:   5477 shell pairs
          la=3 lb=0:  14367 shell pairs
          la=3 lb=1:   8398 shell pairs
          la=3 lb=2:   4286 shell pairs
          la=3 lb=3:    906 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5333.105332184839 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 352.5 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final016.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5333.1053321848 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                        ... 3.874e-06
Time for diagonalization                   ...    1.147 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.287 sec
Total time needed                          ...    2.480 sec

Time for model grid setup =    1.956 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.967120984
     EX              =   -303.420655496
     EC              =    -11.909943605
     EX+EC           =   -315.330599102
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.4 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   451966
Total number of batches                      ...     7248
Average number of points per batch           ...       62
Average number of grid points per atom       ...      745
Time for grid setup =    6.706 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                  ...    57521
Total number of batches                      ...     1125
Average number of points per batch           ...       51
Average number of grid points per atom       ...       95
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                  ...   125430
Total number of batches                      ...     2138
Average number of points per batch           ...       58
Average number of grid points per atom       ...      207
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                  ...   268054
Total number of batches                      ...     4372
Average number of points per batch           ...       61
Average number of grid points per atom       ...      442
UseSFitting                                  ... on

Time for X-Grid setup             =   12.824 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.200 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2760.8377870128   0.000000000000 0.62455209  0.00078003  0.3956612 0.7000
  1  -2762.4618106568  -1.624023644035 0.48415243  0.00055345  0.1532180 0.7000
                               ***Turning on DIIS***
  2  -2762.9722428921  -0.510432235240 0.15515450  0.00050054  0.0333619 0.0000
  3  -2763.9046988438  -0.932455951722 0.47229799  0.00046593  0.0896108 0.0000
  4  -2764.0772190413  -0.172520197497 0.11711159  0.00012459  0.0163534 0.0000
  5  -2764.0828162010  -0.005597159704 0.03557726  0.00003470  0.0042374 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  -2764.08317559  -0.0003593881  0.000169  0.000169  0.006601  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2764.08331672  -0.0001411344  0.000091  0.000291  0.012416  0.000029
  8  -2764.08331875  -0.0000020284  0.000101  0.000092  0.002874  0.000006
  9  -2764.08332496  -0.0000062039  0.000017  0.000050  0.003375  0.000007
 10  -2764.08332511  -0.0000001512  0.000016  0.000013  0.000784  0.000001
 11  -2764.08332523  -0.0000001183  0.000004  0.000013  0.001101  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.667864692 Eh
New exchange energy                            =    -61.667913159 Eh
Exchange energy change after final integration =     -0.000048467 Eh
Total energy after final integration           =  -2764.083373749 Eh
Final COS-X integration done in                =    92.515 sec

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

Total Energy       :        -2764.08337375 Eh          -75214.53243 eV

Components:
Nuclear Repulsion  :         5333.10533218 Eh          145121.17391 eV
Electronic Energy  :        -8097.18870593 Eh         -220335.70634 eV
One Electron Energy:       -14542.64374943 Eh         -395725.45472 eV
Two Electron Energy:         6445.45504349 Eh          175389.74838 eV
Max COSX asymmetry :            0.00003065 Eh               0.00083 eV

Virial components:
Potential Energy   :        -5351.09648751 Eh         -145610.73813 eV
Kinetic Energy     :         2587.01311376 Eh           70396.20570 eV
Virial Ratio       :            2.06844583


DFT components:
N(Alpha)           :      175.000100518136 electrons
N(Beta)            :      175.000100518136 electrons
N(Total)           :      350.000201036272 electrons
E(X)               :     -245.628879893896 Eh       
E(C)               :      -14.152339106903 Eh       
E(XC)              :     -259.781219000799 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -5.7016e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.2297e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4737e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7817e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final016.orca.gbw) ****
             **** DENSITY final016.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final016.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final016.orca.gbw) ****
             **** DENSITY final016.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.180312      -521.9228 
   1   2.0000     -19.174702      -521.7702 
   2   2.0000     -19.162764      -521.4453 
   3   2.0000     -19.160223      -521.3762 
   4   2.0000     -19.159071      -521.3448 
   5   2.0000     -19.158664      -521.3337 
   6   2.0000     -19.158380      -521.3260 
   7   2.0000     -19.156900      -521.2858 
   8   2.0000     -19.156390      -521.2719 
   9   2.0000     -19.155926      -521.2592 
  10   2.0000     -19.155504      -521.2478 
  11   2.0000     -19.154240      -521.2134 
  12   2.0000     -19.154159      -521.2112 
  13   2.0000     -19.153321      -521.1884 
  14   2.0000     -19.150396      -521.1088 
  15   2.0000     -19.148458      -521.0560 
  16   2.0000     -19.148295      -521.0516 
  17   2.0000     -19.147461      -521.0289 
  18   2.0000     -19.146517      -521.0032 
  19   2.0000     -19.136051      -520.7184 
  20   2.0000     -19.134919      -520.6876 
  21   2.0000     -19.134218      -520.6685 
  22   2.0000     -19.130297      -520.5619 
  23   2.0000     -19.129013      -520.5269 
  24   2.0000     -19.126611      -520.4615 
  25   2.0000     -19.126067      -520.4468 
  26   2.0000     -19.124940      -520.4161 
  27   2.0000     -19.124754      -520.4110 
  28   2.0000     -19.120934      -520.3071 
  29   2.0000     -19.114437      -520.1303 
  30   2.0000     -19.113633      -520.1084 
  31   2.0000     -19.099246      -519.7169 
  32   2.0000     -10.231294      -278.4077 
  33   2.0000     -10.207271      -277.7540 
  34   2.0000     -10.173746      -276.8417 
  35   2.0000     -10.158691      -276.4320 
  36   2.0000      -1.069543       -29.1038 
  37   2.0000      -1.054315       -28.6894 
  38   2.0000      -1.051160       -28.6035 
  39   2.0000      -1.048722       -28.5372 
  40   2.0000      -1.046430       -28.4748 
  41   2.0000      -1.044792       -28.4302 
  42   2.0000      -1.043208       -28.3871 
  43   2.0000      -1.041199       -28.3325 
  44   2.0000      -1.038861       -28.2688 
  45   2.0000      -1.035824       -28.1862 
  46   2.0000      -1.034931       -28.1619 
  47   2.0000      -1.034318       -28.1452 
  48   2.0000      -1.029834       -28.0232 
  49   2.0000      -1.027796       -27.9677 
  50   2.0000      -1.027682       -27.9647 
  51   2.0000      -1.026755       -27.9394 
  52   2.0000      -1.026222       -27.9249 
  53   2.0000      -1.026163       -27.9233 
  54   2.0000      -1.025023       -27.8923 
  55   2.0000      -1.019717       -27.7479 
  56   2.0000      -1.014968       -27.6187 
  57   2.0000      -1.013654       -27.5829 
  58   2.0000      -1.013219       -27.5711 
  59   2.0000      -1.011801       -27.5325 
  60   2.0000      -1.003741       -27.3132 
  61   2.0000      -1.002618       -27.2826 
  62   2.0000      -1.001982       -27.2653 
  63   2.0000      -0.999762       -27.2049 
  64   2.0000      -0.999044       -27.1854 
  65   2.0000      -0.997935       -27.1552 
  66   2.0000      -0.988782       -26.9061 
  67   2.0000      -0.970980       -26.4217 
  68   2.0000      -0.784623       -21.3507 
  69   2.0000      -0.704959       -19.1829 
  70   2.0000      -0.647511       -17.6197 
  71   2.0000      -0.597370       -16.2553 
  72   2.0000      -0.582412       -15.8482 
  73   2.0000      -0.580920       -15.8076 
  74   2.0000      -0.576428       -15.6854 
  75   2.0000      -0.570450       -15.5227 
  76   2.0000      -0.567580       -15.4446 
  77   2.0000      -0.564855       -15.3705 
  78   2.0000      -0.564385       -15.3577 
  79   2.0000      -0.560370       -15.2484 
  80   2.0000      -0.557568       -15.1722 
  81   2.0000      -0.556950       -15.1554 
  82   2.0000      -0.554064       -15.0768 
  83   2.0000      -0.553646       -15.0655 
  84   2.0000      -0.550437       -14.9782 
  85   2.0000      -0.549180       -14.9440 
  86   2.0000      -0.547719       -14.9042 
  87   2.0000      -0.541794       -14.7430 
  88   2.0000      -0.541383       -14.7318 
  89   2.0000      -0.539514       -14.6809 
  90   2.0000      -0.537650       -14.6302 
  91   2.0000      -0.536801       -14.6071 
  92   2.0000      -0.536643       -14.6028 
  93   2.0000      -0.532095       -14.4790 
  94   2.0000      -0.531360       -14.4590 
  95   2.0000      -0.530083       -14.4243 
  96   2.0000      -0.527453       -14.3527 
  97   2.0000      -0.524367       -14.2687 
  98   2.0000      -0.521375       -14.1873 
  99   2.0000      -0.521050       -14.1785 
 100   2.0000      -0.518375       -14.1057 
 101   2.0000      -0.510451       -13.8901 
 102   2.0000      -0.502196       -13.6654 
 103   2.0000      -0.479276       -13.0418 
 104   2.0000      -0.464455       -12.6385 
 105   2.0000      -0.459138       -12.4938 
 106   2.0000      -0.456503       -12.4221 
 107   2.0000      -0.447083       -12.1658 
 108   2.0000      -0.445653       -12.1268 
 109   2.0000      -0.444558       -12.0970 
 110   2.0000      -0.435979       -11.8636 
 111   2.0000      -0.435483       -11.8501 
 112   2.0000      -0.433899       -11.8070 
 113   2.0000      -0.430047       -11.7022 
 114   2.0000      -0.429455       -11.6861 
 115   2.0000      -0.426719       -11.6116 
 116   2.0000      -0.425736       -11.5849 
 117   2.0000      -0.424689       -11.5564 
 118   2.0000      -0.422718       -11.5028 
 119   2.0000      -0.422138       -11.4870 
 120   2.0000      -0.421794       -11.4776 
 121   2.0000      -0.417662       -11.3652 
 122   2.0000      -0.413164       -11.2428 
 123   2.0000      -0.409297       -11.1375 
 124   2.0000      -0.404632       -11.0106 
 125   2.0000      -0.402790       -10.9605 
 126   2.0000      -0.400345       -10.8939 
 127   2.0000      -0.399113       -10.8604 
 128   2.0000      -0.397275       -10.8104 
 129   2.0000      -0.393051       -10.6955 
 130   2.0000      -0.392778       -10.6880 
 131   2.0000      -0.392530       -10.6813 
 132   2.0000      -0.388478       -10.5710 
 133   2.0000      -0.386447       -10.5158 
 134   2.0000      -0.385179       -10.4812 
 135   2.0000      -0.382735       -10.4147 
 136   2.0000      -0.382150       -10.3988 
 137   2.0000      -0.377467       -10.2714 
 138   2.0000      -0.374904       -10.2016 
 139   2.0000      -0.370818       -10.0905 
 140   2.0000      -0.368816       -10.0360 
 141   2.0000      -0.364727        -9.9247 
 142   2.0000      -0.363101        -9.8805 
 143   2.0000      -0.360942        -9.8217 
 144   2.0000      -0.359004        -9.7690 
 145   2.0000      -0.354793        -9.6544 
 146   2.0000      -0.353493        -9.6190 
 147   2.0000      -0.351769        -9.5721 
 148   2.0000      -0.350582        -9.5398 
 149   2.0000      -0.347967        -9.4687 
 150   2.0000      -0.346143        -9.4190 
 151   2.0000      -0.341317        -9.2877 
 152   2.0000      -0.340915        -9.2768 
 153   2.0000      -0.339503        -9.2383 
 154   2.0000      -0.339055        -9.2261 
 155   2.0000      -0.338736        -9.2175 
 156   2.0000      -0.336957        -9.1691 
 157   2.0000      -0.336566        -9.1584 
 158   2.0000      -0.335559        -9.1310 
 159   2.0000      -0.331985        -9.0338 
 160   2.0000      -0.331656        -9.0248 
 161   2.0000      -0.330592        -8.9959 
 162   2.0000      -0.329965        -8.9788 
 163   2.0000      -0.329140        -8.9563 
 164   2.0000      -0.320366        -8.7176 
 165   2.0000      -0.318866        -8.6768 
 166   2.0000      -0.317790        -8.6475 
 167   2.0000      -0.313115        -8.5203 
 168   2.0000      -0.310942        -8.4612 
 169   2.0000      -0.308674        -8.3994 
 170   2.0000      -0.302520        -8.2320 
 171   2.0000      -0.301344        -8.2000 
 172   2.0000      -0.295572        -8.0429 
 173   2.0000      -0.291583        -7.9344 
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 1511   0.0000       3.448790        93.8463 
 1512   0.0000       3.451318        93.9151 
 1513   0.0000       3.454336        93.9973 
 1514   0.0000       3.456545        94.0574 
 1515   0.0000       3.459004        94.1243 
 1516   0.0000       3.460285        94.1591 
 1517   0.0000       3.461590        94.1947 
 1518   0.0000       3.462940        94.2314 
 1519   0.0000       3.467322        94.3506 
 1520   0.0000       3.471257        94.4577 
 1521   0.0000       3.472698        94.4969 
 1522   0.0000       3.474101        94.5351 
 1523   0.0000       3.477010        94.6142 
 1524   0.0000       3.478918        94.6662 
 1525   0.0000       3.480822        94.7180 
 1526   0.0000       3.482147        94.7540 
 1527   0.0000       3.483455        94.7896 
 1528   0.0000       3.485676        94.8501 
 1529   0.0000       3.488150        94.9174 
 1530   0.0000       3.492648        95.0398 
 1531   0.0000       3.494387        95.0871 
 1532   0.0000       3.498494        95.1989 
 1533   0.0000       3.502760        95.3150 
 1534   0.0000       3.506926        95.4283 
 1535   0.0000       3.509390        95.4953 
 1536   0.0000       3.514026        95.6215 
 1537   0.0000       3.515598        95.6643 
 1538   0.0000       3.517959        95.7285 
 1539   0.0000       3.519809        95.7789 
 1540   0.0000       3.525744        95.9404 
 1541   0.0000       3.528556        96.0169 
 1542   0.0000       3.532300        96.1188 
 1543   0.0000       3.532878        96.1345 
 1544   0.0000       3.534593        96.1812 
 1545   0.0000       3.539605        96.3175 
 1546   0.0000       3.542531        96.3972 
 1547   0.0000       3.546477        96.5045 
 1548   0.0000       3.550529        96.6148 
 1549   0.0000       3.557292        96.7988 
 1550   0.0000       3.559674        96.8636 
 1551   0.0000       3.563477        96.9671 
 1552   0.0000       3.566158        97.0401 
 1553   0.0000       3.568663        97.1083 
 1554   0.0000       3.571907        97.1965 
 1555   0.0000       3.573189        97.2314 
 1556   0.0000       3.576700        97.3270 
 1557   0.0000       3.577928        97.3604 
 1558   0.0000       3.585537        97.5674 
 1559   0.0000       3.586229        97.5863 
 1560   0.0000       3.587063        97.6089 
 1561   0.0000       3.590518        97.7030 
 1562   0.0000       3.592768        97.7642 
 1563   0.0000       3.594109        97.8007 
 1564   0.0000       3.600980        97.9876 
 1565   0.0000       3.606427        98.1359 
 1566   0.0000       3.609145        98.2098 
 1567   0.0000       3.612297        98.2956 
 1568   0.0000       3.612777        98.3087 
 1569   0.0000       3.613979        98.3414 
 1570   0.0000       3.620860        98.5286 
 1571   0.0000       3.623133        98.5905 
 1572   0.0000       3.626942        98.6941 
 1573   0.0000       3.628810        98.7449 
 1574   0.0000       3.629801        98.7719 
 1575   0.0000       3.631524        98.8188 
 1576   0.0000       3.633032        98.8598 
 1577   0.0000       3.634603        98.9026 
 1578   0.0000       3.639653        99.0400 
 1579   0.0000       3.641664        99.0947 
 1580   0.0000       3.645689        99.2042 
 1581   0.0000       3.647429        99.2516 
 1582   0.0000       3.652519        99.3901 
 1583   0.0000       3.653816        99.4254 
 1584   0.0000       3.658701        99.5583 
 1585   0.0000       3.659201        99.5719 
 1586   0.0000       3.661039        99.6219 
 1587   0.0000       3.665190        99.7349 
 1588   0.0000       3.669533        99.8531 
 1589   0.0000       3.671103        99.8958 
 1590   0.0000       3.673850        99.9705 
 1591   0.0000       3.675996       100.0289 
 1592   0.0000       3.678939       100.1090 
 1593   0.0000       3.681020       100.1657 
 1594   0.0000       3.683985       100.2463 
 1595   0.0000       3.685733       100.2939 
 1596   0.0000       3.688086       100.3579 
 1597   0.0000       3.690735       100.4300 
 1598   0.0000       3.693648       100.5093 
 1599   0.0000       3.694651       100.5366 
 1600   0.0000       3.699074       100.6569 
 1601   0.0000       3.704042       100.7921 
 1602   0.0000       3.704867       100.8146 
 1603   0.0000       3.710204       100.9598 
 1604   0.0000       3.714232       101.0694 
 1605   0.0000       3.716993       101.1445 
 1606   0.0000       3.719753       101.2196 
 1607   0.0000       3.723651       101.3257 
 1608   0.0000       3.727025       101.4175 
 1609   0.0000       3.729392       101.4819 
 1610   0.0000       3.731973       101.5521 
 1611   0.0000       3.732920       101.5779 
 1612   0.0000       3.734729       101.6271 
 1613   0.0000       3.738238       101.7226 
 1614   0.0000       3.742205       101.8306 
 1615   0.0000       3.746910       101.9586 
 1616   0.0000       3.753607       102.1408 
 1617   0.0000       3.755643       102.1963 
 1618   0.0000       3.759668       102.3058 
 1619   0.0000       3.760726       102.3346 
 1620   0.0000       3.765423       102.4624 
 1621   0.0000       3.769570       102.5752 
 1622   0.0000       3.769914       102.5846 
 1623   0.0000       3.773686       102.6872 
 1624   0.0000       3.776489       102.7635 
 1625   0.0000       3.780411       102.8702 
 1626   0.0000       3.783269       102.9480 
 1627   0.0000       3.784883       102.9919 
 1628   0.0000       3.786580       103.0381 
 1629   0.0000       3.788391       103.0874 
 1630   0.0000       3.790710       103.1505 
 1631   0.0000       3.792854       103.2088 
 1632   0.0000       3.796908       103.3191 
 1633   0.0000       3.799099       103.3787 
 1634   0.0000       3.802787       103.4791 
 1635   0.0000       3.805588       103.5553 
 1636   0.0000       3.810167       103.6799 
 1637   0.0000       3.810618       103.6922 
 1638   0.0000       3.815787       103.8328 
 1639   0.0000       3.817721       103.8855 
 1640   0.0000       3.820918       103.9725 
 1641   0.0000       3.826841       104.1336 
 1642   0.0000       3.827778       104.1591 
 1643   0.0000       3.830526       104.2339 
 1644   0.0000       3.832896       104.2984 
 1645   0.0000       3.834587       104.3444 
 1646   0.0000       3.838324       104.4461 
 1647   0.0000       3.841512       104.5328 
 1648   0.0000       3.843133       104.5770 
 1649   0.0000       3.848723       104.7291 
 1650   0.0000       3.849890       104.7608 
 1651   0.0000       3.853131       104.8490 
 1652   0.0000       3.853657       104.8634 
 1653   0.0000       3.855755       104.9204 
 1654   0.0000       3.859792       105.0303 
 1655   0.0000       3.861019       105.0637 
 1656   0.0000       3.863164       105.1220 
 1657   0.0000       3.865523       105.1862 
 1658   0.0000       3.867930       105.2517 
 1659   0.0000       3.869412       105.2920 
 1660   0.0000       3.870603       105.3245 
 1661   0.0000       3.871126       105.3387 
 1662   0.0000       3.876246       105.4780 
 1663   0.0000       3.879118       105.5562 
 1664   0.0000       3.880850       105.6033 
 1665   0.0000       3.882741       105.6547 
 1666   0.0000       3.884746       105.7093 
 1667   0.0000       3.887645       105.7882 
 1668   0.0000       3.889775       105.8461 
 1669   0.0000       3.892671       105.9250 
 1670   0.0000       3.894457       105.9736 
 1671   0.0000       3.896002       106.0156 
 1672   0.0000       3.898171       106.0746 
 1673   0.0000       3.899809       106.1192 
 1674   0.0000       3.901890       106.1758 
 1675   0.0000       3.906214       106.2935 
 1676   0.0000       3.908330       106.3511 
 1677   0.0000       3.909401       106.3802 
 1678   0.0000       3.911330       106.4327 
 1679   0.0000       3.913982       106.5049 
 1680   0.0000       3.915757       106.5532 
 1681   0.0000       3.920325       106.6775 
 1682   0.0000       3.920895       106.6930 
 1683   0.0000       3.923334       106.7594 
 1684   0.0000       3.924294       106.7855 
 1685   0.0000       3.925341       106.8140 
 1686   0.0000       3.926923       106.8570 
 1687   0.0000       3.928723       106.9060 
 1688   0.0000       3.931143       106.9719 
 1689   0.0000       3.931417       106.9793 
 1690   0.0000       3.935240       107.0833 
 1691   0.0000       3.937763       107.1520 
 1692   0.0000       3.939702       107.2047 
 1693   0.0000       3.942234       107.2736 
 1694   0.0000       3.944609       107.3383 
 1695   0.0000       3.945262       107.3560 
 1696   0.0000       3.949123       107.4611 
 1697   0.0000       3.950096       107.4876 
 1698   0.0000       3.951941       107.5378 
 1699   0.0000       3.954291       107.6017 
 1700   0.0000       3.956960       107.6744 
 1701   0.0000       3.958347       107.7121 
 1702   0.0000       3.961260       107.7914 
 1703   0.0000       3.964247       107.8727 
 1704   0.0000       3.965949       107.9190 
 1705   0.0000       3.967909       107.9723 
 1706   0.0000       3.969702       108.0211 
 1707   0.0000       3.970329       108.0381 
 1708   0.0000       3.972761       108.1043 
 1709   0.0000       3.973095       108.1134 
 1710   0.0000       3.978498       108.2604 
 1711   0.0000       3.979453       108.2864 
 1712   0.0000       3.979987       108.3009 
 1713   0.0000       3.982646       108.3733 
 1714   0.0000       3.984417       108.4215 
 1715   0.0000       3.985369       108.4474 
 1716   0.0000       3.987529       108.5062 
 1717   0.0000       3.989203       108.5517 
 1718   0.0000       3.990630       108.5906 
 1719   0.0000       3.993494       108.6685 
 1720   0.0000       3.994394       108.6930 
 1721   0.0000       3.997576       108.7796 
 1722   0.0000       3.998228       108.7973 
 1723   0.0000       4.003055       108.9287 
 1724   0.0000       4.004627       108.9714 
 1725   0.0000       4.007875       109.0598 
 1726   0.0000       4.008547       109.0781 
 1727   0.0000       4.009221       109.0965 
 1728   0.0000       4.012203       109.1776 
 1729   0.0000       4.015449       109.2659 
 1730   0.0000       4.016414       109.2922 
 1731   0.0000       4.017714       109.3276 
 1732   0.0000       4.020462       109.4023 
 1733   0.0000       4.020942       109.4154 
 1734   0.0000       4.023284       109.4791 
 1735   0.0000       4.024026       109.4993 
 1736   0.0000       4.026236       109.5594 
 1737   0.0000       4.027570       109.5957 
 1738   0.0000       4.029662       109.6527 
 1739   0.0000       4.030947       109.6877 
 1740   0.0000       4.032937       109.7418 
 1741   0.0000       4.036302       109.8334 
 1742   0.0000       4.038505       109.8933 
 1743   0.0000       4.040041       109.9351 
 1744   0.0000       4.043101       110.0184 
 1745   0.0000       4.045420       110.0815 
 1746   0.0000       4.046208       110.1029 
 1747   0.0000       4.048586       110.1676 
 1748   0.0000       4.050480       110.2192 
 1749   0.0000       4.051471       110.2461 
 1750   0.0000       4.052182       110.2655 
 1751   0.0000       4.055140       110.3460 
 1752   0.0000       4.057608       110.4131 
 1753   0.0000       4.059602       110.4674 
 1754   0.0000       4.060224       110.4843 
 1755   0.0000       4.061384       110.5159 
 1756   0.0000       4.066355       110.6511 
 1757   0.0000       4.067595       110.6849 
 1758   0.0000       4.069439       110.7351 
 1759   0.0000       4.070432       110.7621 
 1760   0.0000       4.070983       110.7771 
 1761   0.0000       4.072189       110.8099 
 1762   0.0000       4.074419       110.8706 
 1763   0.0000       4.076542       110.9283 
 1764   0.0000       4.079657       111.0131 
 1765   0.0000       4.081433       111.0614 
 1766   0.0000       4.083540       111.1188 
 1767   0.0000       4.085816       111.1807 
 1768   0.0000       4.087043       111.2141 
 1769   0.0000       4.088356       111.2498 
 1770   0.0000       4.089256       111.2743 
 1771   0.0000       4.092512       111.3629 
 1772   0.0000       4.093323       111.3850 
 1773   0.0000       4.098000       111.5122 
 1774   0.0000       4.098651       111.5300 
 1775   0.0000       4.101057       111.5954 
 1776   0.0000       4.104708       111.6948 
 1777   0.0000       4.107174       111.7619 
 1778   0.0000       4.110452       111.8511 
 1779   0.0000       4.113635       111.9377 
 1780   0.0000       4.114494       111.9611 
 1781   0.0000       4.117455       112.0416 
 1782   0.0000       4.119119       112.0869 
 1783   0.0000       4.121939       112.1637 
 1784   0.0000       4.123763       112.2133 
 1785   0.0000       4.128558       112.3438 
 1786   0.0000       4.128802       112.3504 
 1787   0.0000       4.129452       112.3681 
 1788   0.0000       4.131818       112.4325 
 1789   0.0000       4.135244       112.5257 
 1790   0.0000       4.137377       112.5838 
 1791   0.0000       4.139950       112.6538 
 1792   0.0000       4.143078       112.7389 
 1793   0.0000       4.145681       112.8097 
 1794   0.0000       4.149678       112.9185 
 1795   0.0000       4.155753       113.0838 
 1796   0.0000       4.157788       113.1392 
 1797   0.0000       4.158908       113.1697 
 1798   0.0000       4.160514       113.2133 
 1799   0.0000       4.162825       113.2762 
 1800   0.0000       4.164482       113.3213 
 1801   0.0000       4.167989       113.4168 
 1802   0.0000       4.169300       113.4524 
 1803   0.0000       4.173197       113.5585 
 1804   0.0000       4.177102       113.6647 
 1805   0.0000       4.177228       113.6682 
 1806   0.0000       4.181287       113.7786 
 1807   0.0000       4.182399       113.8089 
 1808   0.0000       4.183322       113.8340 
 1809   0.0000       4.183979       113.8519 
 1810   0.0000       4.186273       113.9143 
 1811   0.0000       4.187927       113.9593 
 1812   0.0000       4.190343       114.0250 
 1813   0.0000       4.193424       114.1089 
 1814   0.0000       4.195640       114.1692 
 1815   0.0000       4.199330       114.2696 
 1816   0.0000       4.201243       114.3216 
 1817   0.0000       4.203114       114.3725 
 1818   0.0000       4.206291       114.4590 
 1819   0.0000       4.207292       114.4862 
 1820   0.0000       4.211754       114.6077 
 1821   0.0000       4.213630       114.6587 
 1822   0.0000       4.216020       114.7237 
 1823   0.0000       4.218582       114.7934 
 1824   0.0000       4.220870       114.8557 
 1825   0.0000       4.224942       114.9665 
 1826   0.0000       4.227812       115.0446 
 1827   0.0000       4.230265       115.1114 
 1828   0.0000       4.235685       115.2588 
 1829   0.0000       4.236787       115.2888 
 1830   0.0000       4.237845       115.3176 
 1831   0.0000       4.246631       115.5567 
 1832   0.0000       4.250196       115.6537 
 1833   0.0000       4.251028       115.6763 
 1834   0.0000       4.254405       115.7682 
 1835   0.0000       4.257591       115.8549 
 1836   0.0000       4.258087       115.8684 
 1837   0.0000       4.262786       115.9963 
 1838   0.0000       4.267636       116.1283 
 1839   0.0000       4.273735       116.2943 
 1840   0.0000       4.276205       116.3615 
 1841   0.0000       4.276459       116.3684 
 1842   0.0000       4.279875       116.4613 
 1843   0.0000       4.282111       116.5222 
 1844   0.0000       4.284646       116.5912 
 1845   0.0000       4.286072       116.6300 
 1846   0.0000       4.290987       116.7637 
 1847   0.0000       4.297407       116.9384 
 1848   0.0000       4.300599       117.0252 
 1849   0.0000       4.303638       117.1079 
 1850   0.0000       4.305076       117.1471 
 1851   0.0000       4.308145       117.2306 
 1852   0.0000       4.310971       117.3075 
 1853   0.0000       4.312080       117.3377 
 1854   0.0000       4.316109       117.4473 
 1855   0.0000       4.324264       117.6692 
 1856   0.0000       4.325575       117.7049 
 1857   0.0000       4.329008       117.7983 
 1858   0.0000       4.333864       117.9304 
 1859   0.0000       4.337538       118.0304 
 1860   0.0000       4.339753       118.0907 
 1861   0.0000       4.347406       118.2989 
 1862   0.0000       4.352355       118.4336 
 1863   0.0000       4.355224       118.5117 
 1864   0.0000       4.358676       118.6056 
 1865   0.0000       4.360546       118.6565 
 1866   0.0000       4.366880       118.8288 
 1867   0.0000       4.371261       118.9481 
 1868   0.0000       4.376602       119.0934 
 1869   0.0000       4.379878       119.1825 
 1870   0.0000       4.382877       119.2641 
 1871   0.0000       4.386392       119.3598 
 1872   0.0000       4.392752       119.5329 
 1873   0.0000       4.400099       119.7328 
 1874   0.0000       4.402615       119.8012 
 1875   0.0000       4.407555       119.9357 
 1876   0.0000       4.410358       120.0119 
 1877   0.0000       4.411482       120.0425 
 1878   0.0000       4.417613       120.2094 
 1879   0.0000       4.420075       120.2763 
 1880   0.0000       4.431348       120.5831 
 1881   0.0000       4.438693       120.7830 
 1882   0.0000       4.442023       120.8736 
 1883   0.0000       4.445976       120.9812 
 1884   0.0000       4.450503       121.1043 
 1885   0.0000       4.460137       121.3665 
 1886   0.0000       4.467151       121.5574 
 1887   0.0000       4.470513       121.6488 
 1888   0.0000       4.472926       121.7145 
 1889   0.0000       4.480960       121.9331 
 1890   0.0000       4.483459       122.0011 
 1891   0.0000       4.485558       122.0582 
 1892   0.0000       4.493455       122.2731 
 1893   0.0000       4.495667       122.3333 
 1894   0.0000       4.498193       122.4020 
 1895   0.0000       4.507623       122.6587 
 1896   0.0000       4.512013       122.7781 
 1897   0.0000       4.517548       122.9287 
 1898   0.0000       4.526000       123.1587 
 1899   0.0000       4.529319       123.2490 
 1900   0.0000       4.531217       123.3007 
 1901   0.0000       4.533243       123.3558 
 1902   0.0000       4.542465       123.6068 
 1903   0.0000       4.551184       123.8440 
 1904   0.0000       4.556311       123.9835 
 1905   0.0000       4.561223       124.1172 
 1906   0.0000       4.571051       124.3846 
 1907   0.0000       4.580094       124.6307 
 1908   0.0000       4.588011       124.8461 
 1909   0.0000       4.591657       124.9453 
 1910   0.0000       4.599560       125.1604 
 1911   0.0000       4.605427       125.3200 
 1912   0.0000       4.609641       125.4347 
 1913   0.0000       4.614041       125.5544 
 1914   0.0000       4.620337       125.7258 
 1915   0.0000       4.626194       125.8851 
 1916   0.0000       4.634251       126.1044 
 1917   0.0000       4.639138       126.2374 
 1918   0.0000       4.642389       126.3258 
 1919   0.0000       4.651759       126.5808 
 1920   0.0000       4.656863       126.7197 
 1921   0.0000       4.666781       126.9896 
 1922   0.0000       4.667560       127.0108 
 1923   0.0000       4.673887       127.1829 
 1924   0.0000       4.679112       127.3251 
 1925   0.0000       4.681807       127.3985 
 1926   0.0000       4.682214       127.4095 
 1927   0.0000       4.683904       127.4555 
 1928   0.0000       4.687705       127.5589 
 1929   0.0000       4.690479       127.6344 
 1930   0.0000       4.691109       127.6516 
 1931   0.0000       4.692720       127.6954 
 1932   0.0000       4.695110       127.7604 
 1933   0.0000       4.698468       127.8518 
 1934   0.0000       4.701287       127.9285 
 1935   0.0000       4.706679       128.0752 
 1936   0.0000       4.711772       128.2138 
 1937   0.0000       4.712771       128.2410 
 1938   0.0000       4.717600       128.3724 
 1939   0.0000       4.719930       128.4358 
 1940   0.0000       4.723261       128.5265 
 1941   0.0000       4.724677       128.5650 
 1942   0.0000       4.730409       128.7210 
 1943   0.0000       4.731135       128.7407 
 1944   0.0000       4.736036       128.8741 
 1945   0.0000       4.738261       128.9346 
 1946   0.0000       4.739492       128.9681 
 1947   0.0000       4.741134       129.0128 
 1948   0.0000       4.746430       129.1569 
 1949   0.0000       4.749495       129.2403 
 1950   0.0000       4.750981       129.2808 
 1951   0.0000       4.752302       129.3167 
 1952   0.0000       4.754746       129.3832 
 1953   0.0000       4.756092       129.4198 
 1954   0.0000       4.756837       129.4401 
 1955   0.0000       4.759676       129.5174 
 1956   0.0000       4.761340       129.5626 
 1957   0.0000       4.764374       129.6452 
 1958   0.0000       4.767615       129.7334 
 1959   0.0000       4.771322       129.8343 
 1960   0.0000       4.773763       129.9007 
 1961   0.0000       4.776421       129.9730 
 1962   0.0000       4.779067       130.0450 
 1963   0.0000       4.781830       130.1202 
 1964   0.0000       4.783703       130.1712 
 1965   0.0000       4.784155       130.1835 
 1966   0.0000       4.788038       130.2891 
 1967   0.0000       4.790870       130.3662 
 1968   0.0000       4.792313       130.4055 
 1969   0.0000       4.796876       130.5296 
 1970   0.0000       4.798191       130.5654 
 1971   0.0000       4.799746       130.6077 
 1972   0.0000       4.803378       130.7066 
 1973   0.0000       4.806138       130.7817 
 1974   0.0000       4.809213       130.8653 
 1975   0.0000       4.811477       130.9270 
 1976   0.0000       4.815819       131.0451 
 1977   0.0000       4.819589       131.1477 
 1978   0.0000       4.821720       131.2057 
 1979   0.0000       4.824614       131.2844 
 1980   0.0000       4.825913       131.3198 
 1981   0.0000       4.826959       131.3482 
 1982   0.0000       4.829417       131.4151 
 1983   0.0000       4.831979       131.4848 
 1984   0.0000       4.833082       131.5148 
 1985   0.0000       4.835998       131.5942 
 1986   0.0000       4.838732       131.6686 
 1987   0.0000       4.842857       131.7808 
 1988   0.0000       4.847256       131.9005 
 1989   0.0000       4.848922       131.9459 
 1990   0.0000       4.852700       132.0487 
 1991   0.0000       4.853351       132.0664 
 1992   0.0000       4.855506       132.1250 
 1993   0.0000       4.857555       132.1808 
 1994   0.0000       4.859733       132.2401 
 1995   0.0000       4.863528       132.3433 
 1996   0.0000       4.866060       132.4122 
 1997   0.0000       4.869163       132.4967 
 1998   0.0000       4.870966       132.5457 
 1999   0.0000       4.872948       132.5996 
 2000   0.0000       4.877666       132.7280 
 2001   0.0000       4.880504       132.8053 
 2002   0.0000       4.883231       132.8795 
 2003   0.0000       4.885524       132.9419 
 2004   0.0000       4.886055       132.9563 
 2005   0.0000       4.893161       133.1497 
 2006   0.0000       4.896927       133.2522 
 2007   0.0000       4.902331       133.3992 
 2008   0.0000       4.907536       133.5408 
 2009   0.0000       4.910122       133.6112 
 2010   0.0000       4.912482       133.6754 
 2011   0.0000       4.915131       133.7475 
 2012   0.0000       4.919569       133.8683 
 2013   0.0000       4.926164       134.0477 
 2014   0.0000       4.928221       134.1037 
 2015   0.0000       4.928853       134.1209 
 2016   0.0000       4.933264       134.2409 
 2017   0.0000       4.936299       134.3235 
 2018   0.0000       4.939582       134.4129 
 2019   0.0000       4.941041       134.4526 
 2020   0.0000       4.948068       134.6438 
 2021   0.0000       4.950214       134.7022 
 2022   0.0000       4.953078       134.7801 
 2023   0.0000       4.958089       134.9165 
 2024   0.0000       4.961864       135.0192 
 2025   0.0000       4.963185       135.0551 
 2026   0.0000       4.966750       135.1521 
 2027   0.0000       4.969443       135.2254 
 2028   0.0000       4.973988       135.3491 
 2029   0.0000       4.977038       135.4321 
 2030   0.0000       4.980486       135.5259 
 2031   0.0000       4.982882       135.5911 
 2032   0.0000       4.988894       135.7547 
 2033   0.0000       4.991029       135.8128 
 2034   0.0000       4.996775       135.9692 
 2035   0.0000       4.999075       136.0317 
 2036   0.0000       4.999911       136.0545 
 2037   0.0000       5.004624       136.1827 
 2038   0.0000       5.007995       136.2745 
 2039   0.0000       5.010453       136.3414 
 2040   0.0000       5.011545       136.3711 
 2041   0.0000       5.013836       136.4334 
 2042   0.0000       5.019096       136.5766 
 2043   0.0000       5.020632       136.6183 
 2044   0.0000       5.025272       136.7446 
 2045   0.0000       5.029055       136.8475 
 2046   0.0000       5.035865       137.0328 
 2047   0.0000       5.039287       137.1260 
 2048   0.0000       5.049388       137.4008 
 2049   0.0000       5.052690       137.4907 
 2050   0.0000       5.055156       137.5578 
 2051   0.0000       5.062592       137.7601 
 2052   0.0000       5.065207       137.8313 
 2053   0.0000       5.071463       138.0015 
 2054   0.0000       5.072960       138.0423 
 2055   0.0000       5.077045       138.1534 
 2056   0.0000       5.078400       138.1903 
 2057   0.0000       5.080752       138.2543 
 2058   0.0000       5.083464       138.3281 
 2059   0.0000       5.088919       138.4765 
 2060   0.0000       5.090250       138.5128 
 2061   0.0000       5.092676       138.5788 
 2062   0.0000       5.096210       138.6749 
 2063   0.0000       5.099815       138.7730 
 2064   0.0000       5.104837       138.9097 
 2065   0.0000       5.105589       138.9301 
 2066   0.0000       5.111485       139.0906 
 2067   0.0000       5.116900       139.2379 
 2068   0.0000       5.119004       139.2952 
 2069   0.0000       5.121651       139.3672 
 2070   0.0000       5.124033       139.4320 
 2071   0.0000       5.130303       139.6026 
 2072   0.0000       5.136430       139.7694 
 2073   0.0000       5.138324       139.8209 
 2074   0.0000       5.144277       139.9829 
 2075   0.0000       5.149309       140.1198 
 2076   0.0000       5.151442       140.1779 
 2077   0.0000       5.153917       140.2452 
 2078   0.0000       5.154836       140.2702 
 2079   0.0000       5.159648       140.4011 
 2080   0.0000       5.162581       140.4810 
 2081   0.0000       5.168323       140.6372 
 2082   0.0000       5.173718       140.7840 
 2083   0.0000       5.177350       140.8829 
 2084   0.0000       5.187663       141.1635 
 2085   0.0000       5.198032       141.4456 
 2086   0.0000       5.203736       141.6009 
 2087   0.0000       5.205584       141.6512 
 2088   0.0000       5.207339       141.6989 
 2089   0.0000       5.212391       141.8364 
 2090   0.0000       5.223864       142.1486 
 2091   0.0000       5.230952       142.3414 
 2092   0.0000       5.233781       142.4184 
 2093   0.0000       5.246609       142.7675 
 2094   0.0000       5.247736       142.7982 
 2095   0.0000       5.255332       143.0048 
 2096   0.0000       5.258481       143.0905 
 2097   0.0000       5.266190       143.3003 
 2098   0.0000       5.271145       143.4351 
 2099   0.0000       5.288861       143.9172 
 2100   0.0000       5.291352       143.9850 
 2101   0.0000       5.303946       144.3277 
 2102   0.0000       5.310155       144.4967 
 2103   0.0000       5.315247       144.6352 
 2104   0.0000       5.321254       144.7987 
 2105   0.0000       5.327732       144.9750 
 2106   0.0000       5.329503       145.0231 
 2107   0.0000       5.332917       145.1160 
 2108   0.0000       5.337043       145.2283 
 2109   0.0000       5.340787       145.3302 
 2110   0.0000       5.352937       145.6608 
 2111   0.0000       5.357652       145.7891 
 2112   0.0000       5.374743       146.2542 
 2113   0.0000       5.379317       146.3786 
 2114   0.0000       5.385304       146.5416 
 2115   0.0000       5.390752       146.6898 
 2116   0.0000       5.398592       146.9032 
 2117   0.0000       5.404501       147.0639 
 2118   0.0000       5.411456       147.2532 
 2119   0.0000       5.414436       147.3343 
 2120   0.0000       5.430257       147.7648 
 2121   0.0000       5.457081       148.4947 
 2122   0.0000       5.459464       148.5596 
 2123   0.0000       5.464643       148.7005 
 2124   0.0000       5.471556       148.8886 
 2125   0.0000       5.497298       149.5891 
 2126   0.0000       5.511751       149.9824 
 2127   0.0000       5.520226       150.2130 
 2128   0.0000       5.544586       150.8759 
 2129   0.0000       5.549135       150.9996 
 2130   0.0000       5.562392       151.3604 
 2131   0.0000       5.574776       151.6974 
 2132   0.0000       5.577257       151.7649 
 2133   0.0000       5.580045       151.8407 
 2134   0.0000       5.602796       152.4598 
 2135   0.0000       5.620630       152.9451 
 2136   0.0000       5.629699       153.1919 
 2137   0.0000       5.647493       153.6761 
 2138   0.0000       5.657359       153.9446 
 2139   0.0000       5.658958       153.9881 
 2140   0.0000       5.663134       154.1017 
 2141   0.0000       5.666849       154.2028 
 2142   0.0000       5.681395       154.5986 
 2143   0.0000       5.686361       154.7337 
 2144   0.0000       5.688236       154.7848 
 2145   0.0000       5.689393       154.8163 
 2146   0.0000       5.695753       154.9893 
 2147   0.0000       5.701660       155.1501 
 2148   0.0000       5.705419       155.2524 
 2149   0.0000       5.712434       155.4432 
 2150   0.0000       5.719142       155.6258 
 2151   0.0000       5.722504       155.7173 
 2152   0.0000       5.733469       156.0156 
 2153   0.0000       5.740433       156.2051 
 2154   0.0000       5.745521       156.3436 
 2155   0.0000       5.754805       156.5962 
 2156   0.0000       5.764844       156.8694 
 2157   0.0000       5.766080       156.9030 
 2158   0.0000       5.766868       156.9244 
 2159   0.0000       5.781339       157.3182 
 2160   0.0000       5.784301       157.3988 
 2161   0.0000       5.788338       157.5087 
 2162   0.0000       5.793941       157.6611 
 2163   0.0000       5.813114       158.1829 
 2164   0.0000       5.817240       158.2951 
 2165   0.0000       5.825355       158.5160 
 2166   0.0000       5.831904       158.6942 
 2167   0.0000       5.859395       159.4422 
 2168   0.0000       5.889208       160.2535 
 2169   0.0000       5.900381       160.5575 
 2170   0.0000       5.907890       160.7619 
 2171   0.0000       5.915939       160.9809 
 2172   0.0000       5.923239       161.1795 
 2173   0.0000       5.927417       161.2932 
 2174   0.0000       5.951299       161.9431 
 2175   0.0000       5.959145       162.1566 
 2176   0.0000       5.962145       162.2382 
 2177   0.0000       5.964739       162.3088 
 2178   0.0000       5.972579       162.5221 
 2179   0.0000       5.975432       162.5998 
 2180   0.0000       5.977157       162.6467 
 2181   0.0000       5.983221       162.8117 
 2182   0.0000       5.986431       162.8991 
 2183   0.0000       5.989326       162.9779 
 2184   0.0000       5.992511       163.0645 
 2185   0.0000       6.003167       163.3545 
 2186   0.0000       6.005247       163.4111 
 2187   0.0000       6.006092       163.4341 
 2188   0.0000       6.011841       163.5905 
 2189   0.0000       6.013530       163.6365 
 2190   0.0000       6.014971       163.6757 
 2191   0.0000       6.019008       163.7855 
 2192   0.0000       6.023110       163.8972 
 2193   0.0000       6.026251       163.9826 
 2194   0.0000       6.030756       164.1052 
 2195   0.0000       6.036283       164.2556 
 2196   0.0000       6.039099       164.3322 
 2197   0.0000       6.044041       164.4667 
 2198   0.0000       6.047359       164.5570 
 2199   0.0000       6.048345       164.5838 
 2200   0.0000       6.050960       164.6550 
 2201   0.0000       6.056019       164.7927 
 2202   0.0000       6.057218       164.8253 
 2203   0.0000       6.059801       164.8956 
 2204   0.0000       6.065866       165.0606 
 2205   0.0000       6.066767       165.0851 
 2206   0.0000       6.068007       165.1189 
 2207   0.0000       6.073919       165.2797 
 2208   0.0000       6.079535       165.4326 
 2209   0.0000       6.085175       165.5860 
 2210   0.0000       6.087898       165.6601 
 2211   0.0000       6.098190       165.9402 
 2212   0.0000       6.107891       166.2042 
 2213   0.0000       6.113335       166.3523 
 2214   0.0000       6.117284       166.4598 
 2215   0.0000       6.121153       166.5651 
 2216   0.0000       6.122492       166.6015 
 2217   0.0000       6.126967       166.7232 
 2218   0.0000       6.130741       166.8259 
 2219   0.0000       6.132763       166.8810 
 2220   0.0000       6.136578       166.9848 
 2221   0.0000       6.143600       167.1758 
 2222   0.0000       6.149535       167.3374 
 2223   0.0000       6.155320       167.4948 
 2224   0.0000       6.164472       167.7438 
 2225   0.0000       6.173072       167.9778 
 2226   0.0000       6.180087       168.1687 
 2227   0.0000       6.184082       168.2774 
 2228   0.0000       6.187556       168.3720 
 2229   0.0000       6.197793       168.6505 
 2230   0.0000       6.200090       168.7130 
 2231   0.0000       6.211450       169.0222 
 2232   0.0000       6.221291       169.2899 
 2233   0.0000       6.224090       169.3661 
 2234   0.0000       6.227725       169.4650 
 2235   0.0000       6.230285       169.5347 
 2236   0.0000       6.236971       169.7166 
 2237   0.0000       6.242442       169.8655 
 2238   0.0000       6.246238       169.9688 
 2239   0.0000       6.279272       170.8677 
 2240   0.0000       6.281676       170.9331 
 2241   0.0000       6.282915       170.9668 
 2242   0.0000       6.285476       171.0365 
 2243   0.0000       6.287337       171.0871 
 2244   0.0000       6.290335       171.1687 
 2245   0.0000       6.292203       171.2195 
 2246   0.0000       6.298642       171.3948 
 2247   0.0000       6.307112       171.6252 
 2248   0.0000       6.309246       171.6833 
 2249   0.0000       6.318686       171.9402 
 2250   0.0000       6.326808       172.1612 
 2251   0.0000       6.330386       172.2586 
 2252   0.0000       6.337388       172.4491 
 2253   0.0000       6.352723       172.8664 
 2254   0.0000       6.359255       173.0441 
 2255   0.0000       6.363520       173.1602 
 2256   0.0000       6.367808       173.2769 
 2257   0.0000       6.374951       173.4712 
 2258   0.0000       6.376485       173.5130 
 2259   0.0000       6.380397       173.6194 
 2260   0.0000       6.390572       173.8963 
 2261   0.0000       6.398095       174.1010 
 2262   0.0000       6.408318       174.3792 
 2263   0.0000       6.412515       174.4934 
 2264   0.0000       6.419159       174.6742 
 2265   0.0000       6.421666       174.7424 
 2266   0.0000       6.422625       174.7685 
 2267   0.0000       6.424430       174.8176 
 2268   0.0000       6.432571       175.0392 
 2269   0.0000       6.450514       175.5274 
 2270   0.0000       6.453339       175.6043 
 2271   0.0000       6.460215       175.7914 
 2272   0.0000       6.465094       175.9241 
 2273   0.0000       6.477542       176.2629 
 2274   0.0000       6.486778       176.5142 
 2275   0.0000       6.496098       176.7678 
 2276   0.0000       6.510500       177.1597 
 2277   0.0000       6.513464       177.2404 
 2278   0.0000       6.516285       177.3171 
 2279   0.0000       6.520180       177.4231 
 2280   0.0000       6.522980       177.4993 
 2281   0.0000       6.524737       177.5471 
 2282   0.0000       6.527675       177.6271 
 2283   0.0000       6.529493       177.6765 
 2284   0.0000       6.536470       177.8664 
 2285   0.0000       6.539453       177.9476 
 2286   0.0000       6.544523       178.0855 
 2287   0.0000       6.549393       178.2180 
 2288   0.0000       6.553385       178.3267 
 2289   0.0000       6.555993       178.3976 
 2290   0.0000       6.556774       178.4189 
 2291   0.0000       6.563216       178.5942 
 2292   0.0000       6.566782       178.6912 
 2293   0.0000       6.569906       178.7762 
 2294   0.0000       6.570221       178.7848 
 2295   0.0000       6.573444       178.8725 
 2296   0.0000       6.575172       178.9195 
 2297   0.0000       6.577150       178.9734 
 2298   0.0000       6.579716       179.0432 
 2299   0.0000       6.580910       179.0757 
 2300   0.0000       6.581951       179.1040 
 2301   0.0000       6.584290       179.1677 
 2302   0.0000       6.585897       179.2114 
 2303   0.0000       6.595171       179.4637 
 2304   0.0000       6.595277       179.4666 
 2305   0.0000       6.596329       179.4952 
 2306   0.0000       6.600232       179.6014 
 2307   0.0000       6.601056       179.6239 
 2308   0.0000       6.603264       179.6839 
 2309   0.0000       6.605851       179.7544 
 2310   0.0000       6.608128       179.8163 
 2311   0.0000       6.609751       179.8605 
 2312   0.0000       6.612862       179.9451 
 2313   0.0000       6.614239       179.9826 
 2314   0.0000       6.619199       180.1176 
 2315   0.0000       6.620234       180.1457 
 2316   0.0000       6.621592       180.1827 
 2317   0.0000       6.622555       180.2089 
 2318   0.0000       6.623924       180.2461 
 2319   0.0000       6.627989       180.3567 
 2320   0.0000       6.629039       180.3853 
 2321   0.0000       6.630089       180.4139 
 2322   0.0000       6.630469       180.4242 
 2323   0.0000       6.632360       180.4757 
 2324   0.0000       6.636295       180.5828 
 2325   0.0000       6.639253       180.6633 
 2326   0.0000       6.640780       180.7048 
 2327   0.0000       6.641729       180.7306 
 2328   0.0000       6.643297       180.7733 
 2329   0.0000       6.644650       180.8101 
 2330   0.0000       6.646836       180.8696 
 2331   0.0000       6.649204       180.9340 
 2332   0.0000       6.649818       180.9507 
 2333   0.0000       6.653652       181.0551 
 2334   0.0000       6.655569       181.1072 
 2335   0.0000       6.656021       181.1195 
 2336   0.0000       6.657869       181.1698 
 2337   0.0000       6.658784       181.1947 
 2338   0.0000       6.660967       181.2541 
 2339   0.0000       6.663980       181.3361 
 2340   0.0000       6.665091       181.3664 
 2341   0.0000       6.666267       181.3983 
 2342   0.0000       6.668617       181.4623 
 2343   0.0000       6.670720       181.5195 
 2344   0.0000       6.671812       181.5492 
 2345   0.0000       6.674861       181.6322 
 2346   0.0000       6.675901       181.6605 
 2347   0.0000       6.676856       181.6865 
 2348   0.0000       6.679510       181.7587 
 2349   0.0000       6.682275       181.8340 
 2350   0.0000       6.686067       181.9371 
 2351   0.0000       6.687307       181.9709 
 2352   0.0000       6.689893       182.0412 
 2353   0.0000       6.691489       182.0847 
 2354   0.0000       6.694331       182.1620 
 2355   0.0000       6.697021       182.2352 
 2356   0.0000       6.698909       182.2866 
 2357   0.0000       6.700544       182.3311 
 2358   0.0000       6.700944       182.3419 
 2359   0.0000       6.701400       182.3544 
 2360   0.0000       6.703144       182.4018 
 2361   0.0000       6.706627       182.4966 
 2362   0.0000       6.708586       182.5499 
 2363   0.0000       6.710163       182.5928 
 2364   0.0000       6.710729       182.6082 
 2365   0.0000       6.713528       182.6844 
 2366   0.0000       6.715266       182.7317 
 2367   0.0000       6.715789       182.7459 
 2368   0.0000       6.719153       182.8374 
 2369   0.0000       6.720204       182.8660 
 2370   0.0000       6.721659       182.9056 
 2371   0.0000       6.725159       183.0009 
 2372   0.0000       6.727768       183.0719 
 2373   0.0000       6.728879       183.1021 
 2374   0.0000       6.733308       183.2226 
 2375   0.0000       6.735626       183.2857 
 2376   0.0000       6.737910       183.3479 
 2377   0.0000       6.739218       183.3835 
 2378   0.0000       6.740659       183.4227 
 2379   0.0000       6.742070       183.4610 
 2380   0.0000       6.744618       183.5304 
 2381   0.0000       6.746695       183.5869 
 2382   0.0000       6.747879       183.6191 
 2383   0.0000       6.750364       183.6868 
 2384   0.0000       6.753880       183.7824 
 2385   0.0000       6.757727       183.8871 
 2386   0.0000       6.758706       183.9137 
 2387   0.0000       6.761544       183.9910 
 2388   0.0000       6.762218       184.0093 
 2389   0.0000       6.766522       184.1264 
 2390   0.0000       6.769210       184.1996 
 2391   0.0000       6.770412       184.2323 
 2392   0.0000       6.773520       184.3168 
 2393   0.0000       6.775719       184.3767 
 2394   0.0000       6.777839       184.4344 
 2395   0.0000       6.779854       184.4892 
 2396   0.0000       6.782795       184.5692 
 2397   0.0000       6.784638       184.6194 
 2398   0.0000       6.786116       184.6596 
 2399   0.0000       6.787910       184.7084 
 2400   0.0000       6.789649       184.7557 
 2401   0.0000       6.791154       184.7967 
 2402   0.0000       6.793415       184.8582 
 2403   0.0000       6.794935       184.8996 
 2404   0.0000       6.799019       185.0107 
 2405   0.0000       6.799807       185.0322 
 2406   0.0000       6.802423       185.1034 
 2407   0.0000       6.804362       185.1561 
 2408   0.0000       6.805486       185.1867 
 2409   0.0000       6.806479       185.2137 
 2410   0.0000       6.811542       185.3515 
 2411   0.0000       6.815432       185.4573 
 2412   0.0000       6.817362       185.5099 
 2413   0.0000       6.818412       185.5384 
 2414   0.0000       6.820576       185.5973 
 2415   0.0000       6.821730       185.6287 
 2416   0.0000       6.826858       185.7682 
 2417   0.0000       6.828484       185.8125 
 2418   0.0000       6.829068       185.8284 
 2419   0.0000       6.831396       185.8917 
 2420   0.0000       6.833429       185.9470 
 2421   0.0000       6.836507       186.0308 
 2422   0.0000       6.838871       186.0951 
 2423   0.0000       6.839840       186.1215 
 2424   0.0000       6.843087       186.2099 
 2425   0.0000       6.844397       186.2455 
 2426   0.0000       6.848265       186.3508 
 2427   0.0000       6.849370       186.3808 
 2428   0.0000       6.854607       186.5233 
 2429   0.0000       6.860231       186.6764 
 2430   0.0000       6.860916       186.6950 
 2431   0.0000       6.865493       186.8196 
 2432   0.0000       6.869819       186.9373 
 2433   0.0000       6.870131       186.9458 
 2434   0.0000       6.871885       186.9935 
 2435   0.0000       6.872422       187.0081 
 2436   0.0000       6.877077       187.1348 
 2437   0.0000       6.878283       187.1676 
 2438   0.0000       6.878960       187.1860 
 2439   0.0000       6.882845       187.2917 
 2440   0.0000       6.884622       187.3401 
 2441   0.0000       6.887599       187.4211 
 2442   0.0000       6.889351       187.4688 
 2443   0.0000       6.890807       187.5084 
 2444   0.0000       6.894265       187.6025 
 2445   0.0000       6.899681       187.7499 
 2446   0.0000       6.901803       187.8076 
 2447   0.0000       6.906302       187.9300 
 2448   0.0000       6.907201       187.9545 
 2449   0.0000       6.912323       188.0939 
 2450   0.0000       6.912791       188.1066 
 2451   0.0000       6.918541       188.2631 
 2452   0.0000       6.920076       188.3049 
 2453   0.0000       6.928586       188.5364 
 2454   0.0000       6.931001       188.6021 
 2455   0.0000       6.936681       188.7567 
 2456   0.0000       6.939259       188.8268 
 2457   0.0000       6.943501       188.9423 
 2458   0.0000       6.947726       189.0572 
 2459   0.0000       6.951096       189.1489 
 2460   0.0000       6.952452       189.1858 
 2461   0.0000       6.956692       189.3012 
 2462   0.0000       6.960523       189.4055 
 2463   0.0000       6.961950       189.4443 
 2464   0.0000       6.966523       189.5687 
 2465   0.0000       6.974056       189.7737 
 2466   0.0000       6.982283       189.9976 
 2467   0.0000       6.987464       190.1385 
 2468   0.0000       6.994770       190.3374 
 2469   0.0000       6.998562       190.4406 
 2470   0.0000       7.005778       190.6369 
 2471   0.0000       7.009194       190.7299 
 2472   0.0000       7.011356       190.7887 
 2473   0.0000       7.012052       190.8076 
 2474   0.0000       7.017187       190.9474 
 2475   0.0000       7.025115       191.1631 
 2476   0.0000       7.028307       191.2499 
 2477   0.0000       7.035478       191.4451 
 2478   0.0000       7.038665       191.5318 
 2479   0.0000       7.045713       191.7236 
 2480   0.0000       7.052944       191.9204 
 2481   0.0000       7.060954       192.1383 
 2482   0.0000       7.066388       192.2862 
 2483   0.0000       7.074977       192.5199 
 2484   0.0000       7.084992       192.7924 
 2485   0.0000       7.091369       192.9660 
 2486   0.0000       7.096819       193.1143 
 2487   0.0000       7.107520       193.4055 
 2488   0.0000       7.122514       193.8135 
 2489   0.0000       7.132547       194.0865 
 2490   0.0000       7.144210       194.4039 
 2491   0.0000       7.146049       194.4539 
 2492   0.0000       7.157788       194.7733 
 2493   0.0000       7.161036       194.8617 
 2494   0.0000       7.178995       195.3504 
 2495   0.0000       7.191838       195.6999 
 2496   0.0000       7.202141       195.9802 
 2497   0.0000       7.211751       196.2417 
 2498   0.0000       7.217257       196.3916 
 2499   0.0000       7.229752       196.7315 
 2500   0.0000       7.232407       196.8038 
 2501   0.0000       7.241257       197.0446 
 2502   0.0000       7.253836       197.3869 
 2503   0.0000       7.268926       197.7975 
 2504   0.0000       7.275060       197.9644 
 2505   0.0000       7.279747       198.0920 
 2506   0.0000       7.280148       198.1029 
 2507   0.0000       7.283724       198.2002 
 2508   0.0000       7.285186       198.2400 
 2509   0.0000       7.293736       198.4726 
 2510   0.0000       7.297712       198.5809 
 2511   0.0000       7.299925       198.6411 
 2512   0.0000       7.302497       198.7111 
 2513   0.0000       7.309024       198.8886 
 2514   0.0000       7.316297       199.0866 
 2515   0.0000       7.322356       199.2514 
 2516   0.0000       7.325738       199.3435 
 2517   0.0000       7.327120       199.3811 
 2518   0.0000       7.328452       199.4173 
 2519   0.0000       7.335873       199.6192 
 2520   0.0000       7.337035       199.6509 
 2521   0.0000       7.344312       199.8489 
 2522   0.0000       7.345768       199.8885 
 2523   0.0000       7.356120       200.1702 
 2524   0.0000       7.360617       200.2926 
 2525   0.0000       7.367054       200.4677 
 2526   0.0000       7.368418       200.5049 
 2527   0.0000       7.377504       200.7521 
 2528   0.0000       7.380211       200.8258 
 2529   0.0000       7.382740       200.8946 
 2530   0.0000       7.384498       200.9424 
 2531   0.0000       7.389897       201.0893 
 2532   0.0000       7.391929       201.1446 
 2533   0.0000       7.395190       201.2333 
 2534   0.0000       7.397810       201.3046 
 2535   0.0000       7.400761       201.3850 
 2536   0.0000       7.413373       201.7281 
 2537   0.0000       7.416841       201.8225 
 2538   0.0000       7.419292       201.8892 
 2539   0.0000       7.423749       202.0105 
 2540   0.0000       7.426972       202.0982 
 2541   0.0000       7.430722       202.2002 
 2542   0.0000       7.433261       202.2693 
 2543   0.0000       7.435230       202.3229 
 2544   0.0000       7.440321       202.4614 
 2545   0.0000       7.443189       202.5395 
 2546   0.0000       7.448466       202.6831 
 2547   0.0000       7.451049       202.7533 
 2548   0.0000       7.454505       202.8474 
 2549   0.0000       7.459518       202.9838 
 2550   0.0000       7.462960       203.0775 
 2551   0.0000       7.468832       203.2372 
 2552   0.0000       7.474362       203.3877 
 2553   0.0000       7.474774       203.3989 
 2554   0.0000       7.479750       203.5343 
 2555   0.0000       7.482738       203.6156 
 2556   0.0000       7.483923       203.6479 
 2557   0.0000       7.524730       204.7583 
 2558   0.0000       7.536797       205.0867 
 2559   0.0000       7.543275       205.2629 
 2560   0.0000       7.551457       205.4856 
 2561   0.0000       7.576441       206.1654 
 2562   0.0000       7.615455       207.2271 
 2563   0.0000       7.619929       207.3488 
 2564   0.0000       7.650195       208.1724 
 2565   0.0000       7.658956       208.4108 
 2566   0.0000       7.672122       208.7690 
 2567   0.0000       7.704702       209.6556 
 2568   0.0000       7.962036       216.6580 
 2569   0.0000       7.972135       216.9328 
 2570   0.0000       8.018553       218.1959 
 2571   0.0000       8.075597       219.7482 
 2572   0.0000       8.092060       220.1962 
 2573   0.0000       8.107892       220.6270 
 2574   0.0000       8.117302       220.8830 
 2575   0.0000       8.136879       221.4157 
 2576   0.0000       8.143793       221.6039 
 2577   0.0000       8.152091       221.8297 
 2578   0.0000       8.155078       221.9109 
 2579   0.0000       8.161261       222.0792 
 2580   0.0000       8.167708       222.2546 
 2581   0.0000       8.172486       222.3846 
 2582   0.0000       8.174845       222.4488 
 2583   0.0000       8.176828       222.5028 
 2584   0.0000       8.183226       222.6769 
 2585   0.0000       8.195093       222.9998 
 2586   0.0000       8.197281       223.0593 
 2587   0.0000       8.219777       223.6715 
 2588   0.0000       8.223449       223.7714 
 2589   0.0000       8.238872       224.1911 
 2590   0.0000       8.244760       224.3513 
 2591   0.0000       8.247587       224.4283 
 2592   0.0000       8.256018       224.6577 
 2593   0.0000       8.283096       225.3945 
 2594   0.0000       8.290545       225.5972 
 2595   0.0000       8.295474       225.7313 
 2596   0.0000       8.320861       226.4221 
 2597   0.0000       8.344295       227.0598 
 2598   0.0000       8.370826       227.7818 
 2599   0.0000       8.425750       229.2763 
 2600   0.0000      12.916496       351.4757 
 2601   0.0000      13.107781       356.6809 
 2602   0.0000      13.117338       356.9409 
 2603   0.0000      13.201081       359.2197 
 2604   0.0000      13.270681       361.1136 
 2605   0.0000      13.293697       361.7399 
 2606   0.0000      13.464729       366.3939 
 2607   0.0000      13.485527       366.9599 
 2608   0.0000      13.489271       367.0617 
 2609   0.0000      13.516990       367.8160 
 2610   0.0000      13.561325       369.0224 
 2611   0.0000      13.614224       370.4619 
 2612   0.0000      13.655901       371.5959 
 2613   0.0000      13.674615       372.1052 
 2614   0.0000      13.735155       373.7526 
 2615   0.0000      13.754678       374.2838 
 2616   0.0000      13.810332       375.7982 
 2617   0.0000      13.835812       376.4916 
 2618   0.0000      13.894696       378.0939 
 2619   0.0000      13.918405       378.7391 
 2620   0.0000      13.952704       379.6724 
 2621   0.0000      13.964518       379.9939 
 2622   0.0000      14.007572       381.1654 
 2623   0.0000      14.137365       384.6973 
 2624   0.0000      14.459657       393.4673 
 2625   0.0000      14.513984       394.9456 
 2626   0.0000      14.592264       397.0757 
 2627   0.0000      14.643171       398.4610 
 2628   0.0000      14.756019       401.5317 
 2629   0.0000      14.793533       402.5525 
 2630   0.0000      14.967598       407.2890 
 2631   0.0000      15.229322       414.4109 
 2632   0.0000      15.426927       419.7880 
 2633   0.0000      15.624671       425.1689 
 2634   0.0000      15.903324       432.7514 
 2635   0.0000      16.924394       460.5362 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.126723
   1 H :    0.164225
   2 H :    0.201056
   3 C :   -0.390515
   4 H :    0.153520
   5 H :    0.193579
   6 C :   -0.191782
   7 H :    0.116381
   8 H :    0.185714
   9 C :   -0.287104
  10 H :    0.215485
  11 H :    0.129848
  12 O :   -0.488000
  13 H :    0.271112
  14 O :   -0.410516
  15 H :    0.202852
  16 O :   -0.611394
  17 H :    0.317262
  18 H :    0.296045
  19 O :   -0.603288
  20 H :    0.265905
  21 H :    0.287260
  22 O :   -0.508254
  23 H :    0.254342
  24 H :    0.241914
  25 O :   -0.518547
  26 H :    0.239689
  27 H :    0.278211
  28 O :   -0.567234
  29 H :    0.253328
  30 H :    0.297778
  31 O :   -0.557297
  32 H :    0.215733
  33 H :    0.327470
  34 O :   -0.501927
  35 H :    0.272408
  36 H :    0.251143
  37 O :   -0.543689
  38 H :    0.274596
  39 H :    0.272268
  40 O :   -0.583595
  41 H :    0.273550
  42 H :    0.321534
  43 O :   -0.617581
  44 H :    0.284561
  45 H :    0.313419
  46 O :   -0.636649
  47 H :    0.255710
  48 H :    0.372909
  49 O :   -0.593802
  50 H :    0.300387
  51 H :    0.326241
  52 O :   -0.486999
  53 H :    0.263202
  54 H :    0.231660
  55 O :   -0.608987
  56 H :    0.299962
  57 H :    0.324148
  58 O :   -0.537435
  59 H :    0.283668
  60 H :    0.244058
  61 O :   -0.575759
  62 H :    0.266865
  63 H :    0.290963
  64 O :   -0.501528
  65 H :    0.230418
  66 H :    0.267400
  67 O :   -0.582315
  68 H :    0.331069
  69 H :    0.254976
  70 O :   -0.480476
  71 H :    0.238181
  72 H :    0.274303
  73 O :   -0.567906
  74 H :    0.289896
  75 H :    0.276696
  76 O :   -0.575521
  77 H :    0.269319
  78 H :    0.279575
  79 O :   -0.676202
  80 H :    0.315082
  81 H :    0.328437
  82 O :   -0.582304
  83 H :    0.335236
  84 H :    0.260264
  85 O :   -0.504581
  86 H :    0.289940
  87 H :    0.215449
  88 O :   -0.561820
  89 H :    0.286691
  90 H :    0.318284
  91 O :   -0.589079
  92 H :    0.243450
  93 H :    0.345771
  94 O :   -0.466883
  95 H :    0.224944
  96 H :    0.245543
  97 O :   -0.595774
  98 H :    0.328293
  99 H :    0.302255
 100 O :   -0.532050
 101 H :    0.249427
 102 H :    0.303769
 103 O :   -0.497767
 104 H :    0.276074
 105 H :    0.248581
 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
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.680956
   1 H :    0.185926
   2 H :    0.127530
   3 C :   -0.375658
   4 H :    0.165271
   5 H :    0.174530
   6 C :   -0.384816
   7 H :    0.175841
   8 H :    0.176254
   9 C :   -0.607383
  10 H :    0.124255
  11 H :    0.158841
  12 O :    0.260342
  13 H :   -0.009731
  14 O :    0.239977
  15 H :    0.022009
  16 O :    0.213007
  17 H :   -0.086299
  18 H :   -0.116239
  19 O :    0.306154
  20 H :   -0.188650
  21 H :   -0.112995
  22 O :    0.219940
  23 H :   -0.023765
  24 H :   -0.179057
  25 O :    0.263793
  26 H :   -0.102647
  27 H :   -0.185198
  28 O :    0.329583
  29 H :   -0.158035
  30 H :   -0.126262
  31 O :    0.207730
  32 H :   -0.119080
  33 H :   -0.088376
  34 O :    0.208591
  35 H :   -0.075539
  36 H :   -0.138787
  37 O :    0.167280
  38 H :   -0.122470
  39 H :   -0.047302
  40 O :    0.197905
  41 H :   -0.194410
  42 H :   -0.046151
  43 O :    0.157697
  44 H :   -0.051593
  45 H :   -0.177995
  46 O :    0.177880
  47 H :   -0.169218
  48 H :   -0.051148
  49 O :    0.234803
  50 H :   -0.042523
  51 H :   -0.096104
  52 O :    0.318039
  53 H :   -0.110276
  54 H :   -0.137357
  55 O :    0.324246
  56 H :   -0.148452
  57 H :   -0.143700
  58 O :    0.245508
  59 H :   -0.083481
  60 H :   -0.185804
  61 O :    0.223456
  62 H :   -0.116411
  63 H :   -0.176767
  64 O :    0.260676
  65 H :   -0.164777
  66 H :   -0.105885
  67 O :    0.236030
  68 H :   -0.077106
  69 H :   -0.113466
  70 O :    0.245327
  71 H :   -0.083693
  72 H :   -0.081607
  73 O :    0.239180
  74 H :   -0.115649
  75 H :   -0.141708
  76 O :    0.210872
  77 H :   -0.120294
  78 H :   -0.155597
  79 O :    0.115266
  80 H :   -0.085133
  81 H :   -0.146603
  82 O :    0.160534
  83 H :   -0.031119
  84 H :   -0.124766
  85 O :    0.242726
  86 H :   -0.066611
  87 H :   -0.165134
  88 O :    0.292044
  89 H :   -0.094686
  90 H :   -0.075376
  91 O :    0.218738
  92 H :   -0.122296
  93 H :   -0.101764
  94 O :    0.265889
  95 H :   -0.084225
  96 H :   -0.170597
  97 O :    0.255452
  98 H :   -0.093521
  99 H :   -0.103200
 100 O :    0.233475
 101 H :   -0.089910
 102 H :   -0.089444
 103 O :    0.213252
 104 H :   -0.075274
 105 H :   -0.055768
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.587971  s :     2.587971
      pz      :     0.902271  p :     2.548200
      px      :     0.866273
      py      :     0.779656
      dz2     :     0.149888  d :     1.066975
      dxz     :     0.165819
      dyz     :     0.222055
      dx2y2   :     0.248223
      dxy     :     0.280990
      f0      :     0.046758  f :     0.477810
      f+1     :     0.055722
      f-1     :     0.043499
      f+2     :     0.029441
      f-2     :     0.085051
      f+3     :     0.089594
      f-3     :     0.127745
  1 H s       :     0.659807  s :     0.659807
      pz      :     0.050131  p :     0.130197
      px      :     0.038791
      py      :     0.041275
      dz2     :     0.006077  d :     0.024070
      dxz     :     0.004475
      dyz     :     0.005513
      dx2y2   :     0.003469
      dxy     :     0.004536
  2 H s       :     0.683998  s :     0.683998
      pz      :     0.071975  p :     0.158656
      px      :     0.039420
      py      :     0.047260
      dz2     :     0.009789  d :     0.029816
      dxz     :     0.006887
      dyz     :     0.008907
      dx2y2   :     0.001981
      dxy     :     0.002252
  3 C s       :     2.579584  s :     2.579584
      pz      :     0.883526  p :     2.613416
      px      :     0.857348
      py      :     0.872542
      dz2     :     0.183880  d :     0.843901
      dxz     :     0.186858
      dyz     :     0.177277
      dx2y2   :     0.102149
      dxy     :     0.193738
      f0      :     0.055316  f :     0.338757
      f+1     :     0.067129
      f-1     :     0.038752
      f+2     :     0.046104
      f-2     :     0.055861
      f+3     :     0.034029
      f-3     :     0.041565
  4 H s       :     0.658166  s :     0.658166
      pz      :     0.038685  p :     0.149452
      px      :     0.052985
      py      :     0.057783
      dz2     :     0.002693  d :     0.027110
      dxz     :     0.003531
      dyz     :     0.005077
      dx2y2   :     0.008150
      dxy     :     0.007660
  5 H s       :     0.648970  s :     0.648970
      pz      :     0.053058  p :     0.149213
      px      :     0.042506
      py      :     0.053649
      dz2     :     0.006942  d :     0.027287
      dxz     :     0.004685
      dyz     :     0.006573
      dx2y2   :     0.004362
      dxy     :     0.004725
  6 C s       :     2.568951  s :     2.568951
      pz      :     0.886270  p :     2.600884
      px      :     0.861394
      py      :     0.853220
      dz2     :     0.205768  d :     0.861607
      dxz     :     0.182860
      dyz     :     0.205784
      dx2y2   :     0.139640
      dxy     :     0.127555
      f0      :     0.086485  f :     0.353373
      f+1     :     0.054758
      f-1     :     0.047866
      f+2     :     0.061998
      f-2     :     0.055635
      f+3     :     0.024574
      f-3     :     0.022058
  7 H s       :     0.638529  s :     0.638529
      pz      :     0.044079  p :     0.156344
      px      :     0.048717
      py      :     0.063549
      dz2     :     0.003256  d :     0.029286
      dxz     :     0.002678
      dyz     :     0.007776
      dx2y2   :     0.008461
      dxy     :     0.007114
  8 H s       :     0.652008  s :     0.652008
      pz      :     0.037939  p :     0.144387
      px      :     0.063338
      py      :     0.043110
      dz2     :     0.003662  d :     0.027351
      dxz     :     0.006989
      dyz     :     0.002445
      dx2y2   :     0.006161
      dxy     :     0.008094
  9 C s       :     2.573298  s :     2.573298
      pz      :     0.783101  p :     2.531946
      px      :     0.891486
      py      :     0.857359
      dz2     :     0.297601  d :     1.031086
      dxz     :     0.194914
      dyz     :     0.233272
      dx2y2   :     0.185985
      dxy     :     0.119314
      f0      :     0.111449  f :     0.471054
      f+1     :     0.089667
      f-1     :     0.083906
      f+2     :     0.076745
      f-2     :     0.061102
      f+3     :     0.024974
      f-3     :     0.023211
 10 H s       :     0.666289  s :     0.666289
      pz      :     0.040359  p :     0.176526
      px      :     0.057330
      py      :     0.078838
      dz2     :     0.003422  d :     0.032930
      dxz     :     0.001932
      dyz     :     0.008269
      dx2y2   :     0.010570
      dxy     :     0.008736
 11 H s       :     0.674569  s :     0.674569
      pz      :     0.033202  p :     0.139743
      px      :     0.068888
      py      :     0.037653
      dz2     :     0.003369  d :     0.026847
      dxz     :     0.007031
      dyz     :     0.000818
      dx2y2   :     0.007074
      dxy     :     0.008554
 12 O s       :     3.160422  s :     3.160422
      pz      :     1.352145  p :     4.234293
      px      :     1.357968
      py      :     1.524180
      dz2     :     0.075228  d :     0.280543
      dxz     :     0.080419
      dyz     :     0.059367
      dx2y2   :     0.046153
      dxy     :     0.019376
      f0      :     0.017200  f :     0.064400
      f+1     :     0.011256
      f-1     :     0.010102
      f+2     :     0.009813
      f-2     :     0.009362
      f+3     :     0.004728
      f-3     :     0.001940
 13 H s       :     0.568424  s :     0.568424
      pz      :     0.081686  p :     0.350831
      px      :     0.178657
      py      :     0.090488
      dz2     :     0.012822  d :     0.090475
      dxz     :     0.023934
      dyz     :     0.003748
      dx2y2   :     0.023501
      dxy     :     0.026470
 14 O s       :     3.133661  s :     3.133661
      pz      :     1.351974  p :     4.222340
      px      :     1.477868
      py      :     1.392498
      dz2     :     0.037491  d :     0.328533
      dxz     :     0.040513
      dyz     :     0.090438
      dx2y2   :     0.090272
      dxy     :     0.069820
      f0      :     0.010818  f :     0.075488
      f+1     :     0.007218
      f-1     :     0.006698
      f+2     :     0.003821
      f-2     :     0.015514
      f+3     :     0.012833
      f-3     :     0.018587
 15 H s       :     0.558821  s :     0.558821
      pz      :     0.142232  p :     0.326694
      px      :     0.095820
      py      :     0.088643
      dz2     :     0.031658  d :     0.092475
      dxz     :     0.023970
      dyz     :     0.022624
      dx2y2   :     0.006534
      dxy     :     0.007689
 16 O s       :     3.200362  s :     3.200362
      pz      :     1.479207  p :     4.464057
      px      :     1.620496
      py      :     1.364354
      dz2     :     0.037566  d :     0.105188
      dxz     :     0.008057
      dyz     :     0.022749
      dx2y2   :     0.019752
      dxy     :     0.017063
      f0      :     0.002798  f :     0.017386
      f+1     :     0.001016
      f-1     :     0.006275
      f+2     :     0.001136
      f-2     :     0.001346
      f+3     :     0.003855
      f-3     :     0.000959
 17 H s       :     0.606184  s :     0.606184
      pz      :     0.187035  p :     0.390298
      px      :     0.100017
      py      :     0.103245
      dz2     :     0.030365  d :     0.089817
      dxz     :     0.022147
      dyz     :     0.021633
      dx2y2   :     0.006844
      dxy     :     0.008829
 18 H s       :     0.618783  s :     0.618783
      pz      :     0.095142  p :     0.398752
      px      :     0.131258
      py      :     0.172352
      dz2     :     0.007951  d :     0.098704
      dxz     :     0.004891
      dyz     :     0.026303
      dx2y2   :     0.029530
      dxy     :     0.030029
 19 O s       :     3.164511  s :     3.164511
      pz      :     1.451045  p :     4.385723
      px      :     1.579199
      py      :     1.355479
      dz2     :     0.025650  d :     0.122532
      dxz     :     0.022108
      dyz     :     0.027752
      dx2y2   :     0.027807
      dxy     :     0.019214
      f0      :     0.004157  f :     0.021080
      f+1     :     0.000899
      f-1     :     0.006778
      f+2     :     0.002120
      f-2     :     0.002035
      f+3     :     0.002143
      f-3     :     0.002948
 20 H s       :     0.614357  s :     0.614357
      pz      :     0.102800  p :     0.468331
      px      :     0.127702
      py      :     0.237830
      dz2     :     0.008110  d :     0.105962
      dxz     :     0.003579
      dyz     :     0.032331
      dx2y2   :     0.028516
      dxy     :     0.033427
 21 H s       :     0.606148  s :     0.606148
      pz      :     0.203403  p :     0.413736
      px      :     0.106284
      py      :     0.104049
      dz2     :     0.031968  d :     0.093111
      dxz     :     0.025235
      dyz     :     0.022138
      dx2y2   :     0.006628
      dxy     :     0.007142
 22 O s       :     3.203863  s :     3.203863
      pz      :     1.321171  p :     4.448803
      px      :     1.628506
      py      :     1.499126
      dz2     :     0.018997  d :     0.107163
      dxz     :     0.008759
      dyz     :     0.051763
      dx2y2   :     0.016817
      dxy     :     0.010827
      f0      :     0.002566  f :     0.020231
      f+1     :     0.000666
      f-1     :     0.007320
      f+2     :     0.004081
      f-2     :     0.003268
      f+3     :     0.001139
      f-3     :     0.001190
 23 H s       :     0.598243  s :     0.598243
      pz      :     0.132861  p :     0.340313
      px      :     0.092213
      py      :     0.115238
      dz2     :     0.022504  d :     0.085209
      dxz     :     0.019964
      dyz     :     0.027296
      dx2y2   :     0.007574
      dxy     :     0.007870
 24 H s       :     0.630757  s :     0.630757
      pz      :     0.125567  p :     0.438713
      px      :     0.143861
      py      :     0.169286
      dz2     :     0.025106  d :     0.109586
      dxz     :     0.017871
      dyz     :     0.023828
      dx2y2   :     0.022094
      dxy     :     0.020687
 25 O s       :     3.165232  s :     3.165232
      pz      :     1.410187  p :     4.438598
      px      :     1.388134
      py      :     1.640277
      dz2     :     0.043229  d :     0.113361
      dxz     :     0.015082
      dyz     :     0.018006
      dx2y2   :     0.032491
      dxy     :     0.004553
      f0      :     0.004725  f :     0.019017
      f+1     :     0.005918
      f-1     :     0.002653
      f+2     :     0.000869
      f-2     :     0.000281
      f+3     :     0.003693
      f-3     :     0.000878
 26 H s       :     0.621331  s :     0.621331
      pz      :     0.188855  p :     0.384351
      px      :     0.083848
      py      :     0.111648
      dz2     :     0.034705  d :     0.096965
      dxz     :     0.023988
      dyz     :     0.030649
      dx2y2   :     0.003771
      dxy     :     0.003852
 27 H s       :     0.612953  s :     0.612953
      pz      :     0.091281  p :     0.467865
      px      :     0.256784
      py      :     0.119800
      dz2     :     0.008844  d :     0.104379
      dxz     :     0.030679
      dyz     :     0.000092
      dx2y2   :     0.026043
      dxy     :     0.038721
 28 O s       :     3.140053  s :     3.140053
      pz      :     1.466657  p :     4.392718
      px      :     1.546442
      py      :     1.379619
      dz2     :     0.013483  d :     0.117782
      dxz     :     0.027770
      dyz     :     0.029338
      dx2y2   :     0.033988
      dxy     :     0.013204
      f0      :     0.001293  f :     0.019865
      f+1     :     0.003209
      f-1     :     0.003083
      f+2     :     0.003696
      f-2     :     0.003082
      f+3     :     0.002198
      f-3     :     0.003304
 29 H s       :     0.621258  s :     0.621258
      pz      :     0.174691  p :     0.430840
      px      :     0.161594
      py      :     0.094556
      dz2     :     0.033280  d :     0.105936
      dxz     :     0.025618
      dyz     :     0.018029
      dx2y2   :     0.016122
      dxy     :     0.012888
 30 H s       :     0.609672  s :     0.609672
      pz      :     0.095067  p :     0.413706
      px      :     0.108103
      py      :     0.210536
      dz2     :     0.012290  d :     0.102884
      dxz     :     0.003616
      dyz     :     0.029984
      dx2y2   :     0.025329
      dxy     :     0.031664
 31 O s       :     3.212499  s :     3.212499
      pz      :     1.318165  p :     4.492195
      px      :     1.522844
      py      :     1.651185
      dz2     :     0.024697  d :     0.070486
      dxz     :     0.024810
      dyz     :     0.004946
      dx2y2   :     0.011267
      dxy     :     0.004766
      f0      :     0.005462  f :     0.017090
      f+1     :     0.002838
      f-1     :     0.001730
      f+2     :     0.002799
      f-2     :     0.001967
      f+3     :     0.001059
      f-3     :     0.001235
 32 H s       :     0.625566  s :     0.625566
      pz      :     0.095171  p :     0.396311
      px      :     0.180982
      py      :     0.120159
      dz2     :     0.018573  d :     0.097203
      dxz     :     0.020975
      dyz     :     0.010803
      dx2y2   :     0.022433
      dxy     :     0.024418
 33 H s       :     0.620737  s :     0.620737
      pz      :     0.155986  p :     0.371269
      px      :     0.101271
      py      :     0.114012
      dz2     :     0.029490  d :     0.096370
      dxz     :     0.030538
      dyz     :     0.032251
      dx2y2   :     0.002291
      dxy     :     0.001798
 34 O s       :     3.205768  s :     3.205768
      pz      :     1.602938  p :     4.503323
      px      :     1.581914
      py      :     1.318470
      dz2     :     0.010138  d :     0.066256
      dxz     :     0.011002
      dyz     :     0.010070
      dx2y2   :     0.023619
      dxy     :     0.011427
      f0      :     0.000990  f :     0.016062
      f+1     :     0.001360
      f-1     :     0.001944
      f+2     :     0.002895
      f-2     :     0.003450
      f+3     :     0.000821
      f-3     :     0.004602
 35 H s       :     0.623012  s :     0.623012
      pz      :     0.102816  p :     0.359515
      px      :     0.097268
      py      :     0.159430
      dz2     :     0.008601  d :     0.093012
      dxz     :     0.000553
      dyz     :     0.030779
      dx2y2   :     0.022982
      dxy     :     0.030098
 36 H s       :     0.637490  s :     0.637490
      pz      :     0.147719  p :     0.396214
      px      :     0.154541
      py      :     0.093953
      dz2     :     0.025759  d :     0.105083
      dxz     :     0.023227
      dyz     :     0.015446
      dx2y2   :     0.023937
      dxy     :     0.016715
 37 O s       :     3.224102  s :     3.224102
      pz      :     1.518770  p :     4.512370
      px      :     1.378034
      py      :     1.615566
      dz2     :     0.010666  d :     0.078856
      dxz     :     0.029699
      dyz     :     0.014602
      dx2y2   :     0.008932
      dxy     :     0.014957
      f0      :     0.002471  f :     0.017392
      f+1     :     0.004666
      f-1     :     0.001568
      f+2     :     0.002474
      f-2     :     0.002776
      f+3     :     0.001090
      f-3     :     0.002348
 38 H s       :     0.621398  s :     0.621398
      pz      :     0.170309  p :     0.406728
      px      :     0.127414
      py      :     0.109004
      dz2     :     0.026190  d :     0.094345
      dxz     :     0.023828
      dyz     :     0.019486
      dx2y2   :     0.012263
      dxy     :     0.012577
 39 H s       :     0.620125  s :     0.620125
      pz      :     0.099036  p :     0.339164
      px      :     0.126676
      py      :     0.113452
      dz2     :     0.009178  d :     0.088013
      dxz     :     0.022522
      dyz     :     0.009199
      dx2y2   :     0.024557
      dxy     :     0.022556
 40 O s       :     3.200787  s :     3.200787
      pz      :     1.669437  p :     4.511734
      px      :     1.498712
      py      :     1.343585
      dz2     :     0.012202  d :     0.073213
      dxz     :     0.003416
      dyz     :     0.009280
      dx2y2   :     0.022506
      dxy     :     0.025809
      f0      :     0.001652  f :     0.016362
      f+1     :     0.001339
      f-1     :     0.002131
      f+2     :     0.000802
      f-2     :     0.000459
      f+3     :     0.003299
      f-3     :     0.006679
 41 H s       :     0.630306  s :     0.630306
      pz      :     0.134938  p :     0.455494
      px      :     0.116031
      py      :     0.204525
      dz2     :     0.011419  d :     0.108611
      dxz     :     0.003723
      dyz     :     0.036835
      dx2y2   :     0.023349
      dxy     :     0.033284
 42 H s       :     0.610770  s :     0.610770
      pz      :     0.102059  p :     0.345299
      px      :     0.157392
      py      :     0.085848
      dz2     :     0.008248  d :     0.090081
      dxz     :     0.022437
      dyz     :     0.008942
      dx2y2   :     0.028506
      dxy     :     0.021948
 43 O s       :     3.223684  s :     3.223684
      pz      :     1.571143  p :     4.533482
      px      :     1.496520
      py      :     1.465820
      dz2     :     0.009289  d :     0.068788
      dxz     :     0.005884
      dyz     :     0.024933
      dx2y2   :     0.012699
      dxy     :     0.015984
      f0      :     0.000788  f :     0.016349
      f+1     :     0.001909
      f-1     :     0.003181
      f+2     :     0.003129
      f-2     :     0.001454
      f+3     :     0.001175
      f-3     :     0.004713
 44 H s       :     0.620239  s :     0.620239
      pz      :     0.090728  p :     0.342863
      px      :     0.156995
      py      :     0.095140
      dz2     :     0.010115  d :     0.088491
      dxz     :     0.020734
      dyz     :     0.007337
      dx2y2   :     0.027379
      dxy     :     0.022926
 45 H s       :     0.617877  s :     0.617877
      pz      :     0.189142  p :     0.459014
      px      :     0.101740
      py      :     0.168131
      dz2     :     0.029070  d :     0.101104
      dxz     :     0.014552
      dyz     :     0.024033
      dx2y2   :     0.015249
      dxy     :     0.018200
 46 O s       :     3.204433  s :     3.204433
      pz      :     1.631659  p :     4.530835
      px      :     1.453272
      py      :     1.445904
      dz2     :     0.006827  d :     0.070082
      dxz     :     0.007247
      dyz     :     0.010235
      dx2y2   :     0.032269
      dxy     :     0.013503
      f0      :     0.001538  f :     0.016770
      f+1     :     0.001801
      f-1     :     0.000810
      f+2     :     0.003308
      f-2     :     0.000220
      f+3     :     0.004960
      f-3     :     0.004133
 47 H s       :     0.635037  s :     0.635037
      pz      :     0.120139  p :     0.426529
      px      :     0.206820
      py      :     0.099570
      dz2     :     0.010094  d :     0.107651
      dxz     :     0.036173
      dyz     :     0.001676
      dx2y2   :     0.028692
      dxy     :     0.031016
 48 H s       :     0.604139  s :     0.604139
      pz      :     0.114681  p :     0.353787
      px      :     0.078425
      py      :     0.160681
      dz2     :     0.015158  d :     0.093222
      dxz     :     0.004531
      dyz     :     0.028662
      dx2y2   :     0.022588
      dxy     :     0.022283
 49 O s       :     3.196867  s :     3.196867
      pz      :     1.274019  p :     4.454623
      px      :     1.658742
      py      :     1.521862
      dz2     :     0.021595  d :     0.097008
      dxz     :     0.004021
      dyz     :     0.055225
      dx2y2   :     0.005946
      dxy     :     0.010222
      f0      :     0.000292  f :     0.016698
      f+1     :     0.001275
      f-1     :     0.008499
      f+2     :     0.004593
      f-2     :     0.000867
      f+3     :     0.000581
      f-3     :     0.000591
 50 H s       :     0.609604  s :     0.609604
      pz      :     0.124825  p :     0.343271
      px      :     0.102006
      py      :     0.116440
      dz2     :     0.023823  d :     0.089648
      dxz     :     0.022940
      dyz     :     0.027688
      dx2y2   :     0.006802
      dxy     :     0.008394
 51 H s       :     0.616960  s :     0.616960
      pz      :     0.123777  p :     0.377783
      px      :     0.116122
      py      :     0.137884
      dz2     :     0.025169  d :     0.101361
      dxz     :     0.022460
      dyz     :     0.027763
      dx2y2   :     0.011479
      dxy     :     0.014490
 52 O s       :     3.162197  s :     3.162197
      pz      :     1.285331  p :     4.425523
      px      :     1.547797
      py      :     1.592394
      dz2     :     0.023207  d :     0.078186
      dxz     :     0.024189
      dyz     :     0.014222
      dx2y2   :     0.002347
      dxy     :     0.014222
      f0      :     0.003114  f :     0.016055
      f+1     :     0.004713
      f-1     :     0.001933
      f+2     :     0.000587
      f-2     :     0.004332
      f+3     :     0.000516
      f-3     :     0.000859
 53 H s       :     0.625983  s :     0.625983
      pz      :     0.103949  p :     0.382610
      px      :     0.143566
      py      :     0.135095
      dz2     :     0.023178  d :     0.101683
      dxz     :     0.021028
      dyz     :     0.018982
      dx2y2   :     0.021035
      dxy     :     0.017460
 54 H s       :     0.633886  s :     0.633886
      pz      :     0.157988  p :     0.397877
      px      :     0.121777
      py      :     0.118112
      dz2     :     0.029894  d :     0.105594
      dxz     :     0.033829
      dyz     :     0.034463
      dx2y2   :     0.003992
      dxy     :     0.003416
 55 O s       :     3.147239  s :     3.147239
      pz      :     1.368616  p :     4.422748
      px      :     1.493211
      py      :     1.560921
      dz2     :     0.009876  d :     0.088759
      dxz     :     0.023537
      dyz     :     0.024368
      dx2y2   :     0.028119
      dxy     :     0.002858
      f0      :     0.001683  f :     0.017009
      f+1     :     0.003354
      f-1     :     0.002231
      f+2     :     0.004922
      f-2     :     0.001710
      f+3     :     0.002441
      f-3     :     0.000668
 56 H s       :     0.609524  s :     0.609524
      pz      :     0.157199  p :     0.440360
      px      :     0.098604
      py      :     0.184557
      dz2     :     0.026274  d :     0.098568
      dxz     :     0.018754
      dyz     :     0.024168
      dx2y2   :     0.015228
      dxy     :     0.014143
 57 H s       :     0.632940  s :     0.632940
      pz      :     0.132425  p :     0.401777
      px      :     0.157730
      py      :     0.111622
      dz2     :     0.029340  d :     0.108983
      dxz     :     0.025994
      dyz     :     0.019941
      dx2y2   :     0.016395
      dxy     :     0.017314
 58 O s       :     3.179865  s :     3.179865
      pz      :     1.571802  p :     4.489339
      px      :     1.335375
      py      :     1.582163
      dz2     :     0.010346  d :     0.067971
      dxz     :     0.013233
      dyz     :     0.011055
      dx2y2   :     0.022246
      dxy     :     0.011092
      f0      :     0.000550  f :     0.017316
      f+1     :     0.002857
      f-1     :     0.002291
      f+2     :     0.002809
      f-2     :     0.002933
      f+3     :     0.003416
      f-3     :     0.002460
 59 H s       :     0.609148  s :     0.609148
      pz      :     0.102643  p :     0.376725
      px      :     0.169337
      py      :     0.104745
      dz2     :     0.008455  d :     0.097608
      dxz     :     0.032667
      dyz     :     0.000885
      dx2y2   :     0.023172
      dxy     :     0.032430
 60 H s       :     0.640038  s :     0.640038
      pz      :     0.162686  p :     0.429267
      px      :     0.103667
      py      :     0.162915
      dz2     :     0.033473  d :     0.116498
      dxz     :     0.017267
      dyz     :     0.025022
      dx2y2   :     0.023999
      dxy     :     0.016737
 61 O s       :     3.186652  s :     3.186652
      pz      :     1.559518  p :     4.501825
      px      :     1.321455
      py      :     1.620852
      dz2     :     0.007722  d :     0.071291
      dxz     :     0.022503
      dyz     :     0.010537
      dx2y2   :     0.020960
      dxy     :     0.009569
      f0      :     0.001943  f :     0.016777
      f+1     :     0.002806
      f-1     :     0.001478
      f+2     :     0.003457
      f-2     :     0.003114
      f+3     :     0.003134
      f-3     :     0.000846
 62 H s       :     0.632680  s :     0.632680
      pz      :     0.115546  p :     0.382117
      px      :     0.155699
      py      :     0.110872
      dz2     :     0.010880  d :     0.101614
      dxz     :     0.032882
      dyz     :     0.003273
      dx2y2   :     0.022754
      dxy     :     0.031825
 63 H s       :     0.620107  s :     0.620107
      pz      :     0.178837  p :     0.451961
      px      :     0.128032
      py      :     0.145092
      dz2     :     0.029244  d :     0.104699
      dxz     :     0.019875
      dyz     :     0.022482
      dx2y2   :     0.018851
      dxy     :     0.014247
 64 O s       :     3.178643  s :     3.178643
      pz      :     1.523549  p :     4.469883
      px      :     1.436806
      py      :     1.509527
      dz2     :     0.012271  d :     0.074652
      dxz     :     0.024537
      dyz     :     0.002065
      dx2y2   :     0.011633
      dxy     :     0.024146
      f0      :     0.000220  f :     0.016146
      f+1     :     0.003543
      f-1     :     0.002296
      f+2     :     0.003217
      f-2     :     0.001360
      f+3     :     0.004506
      f-3     :     0.001005
 65 H s       :     0.637526  s :     0.637526
      pz      :     0.105420  p :     0.421960
      px      :     0.133261
      py      :     0.183280
      dz2     :     0.009268  d :     0.105291
      dxz     :     0.011813
      dyz     :     0.022852
      dx2y2   :     0.035879
      dxy     :     0.025478
 66 H s       :     0.628552  s :     0.628552
      pz      :     0.149184  p :     0.377071
      px      :     0.129655
      py      :     0.098232
      dz2     :     0.029872  d :     0.100262
      dxz     :     0.024572
      dyz     :     0.015369
      dx2y2   :     0.013531
      dxy     :     0.016919
 67 O s       :     3.202563  s :     3.202563
      pz      :     1.400767  p :     4.473736
      px      :     1.656750
      py      :     1.416220
      dz2     :     0.030392  d :     0.070077
      dxz     :     0.007406
      dyz     :     0.008395
      dx2y2   :     0.018129
      dxy     :     0.005755
      f0      :     0.006902  f :     0.017594
      f+1     :     0.000910
      f-1     :     0.004130
      f+2     :     0.000510
      f-2     :     0.000443
      f+3     :     0.000832
      f-3     :     0.003867
 68 H s       :     0.613993  s :     0.613993
      pz      :     0.173777  p :     0.366551
      px      :     0.110341
      py      :     0.082432
      dz2     :     0.034833  d :     0.096562
      dxz     :     0.033571
      dyz     :     0.026006
      dx2y2   :     0.001190
      dxy     :     0.000962
 69 H s       :     0.622260  s :     0.622260
      pz      :     0.086221  p :     0.391837
      px      :     0.115926
      py      :     0.189690
      dz2     :     0.010402  d :     0.099368
      dxz     :     0.001033
      dyz     :     0.026954
      dx2y2   :     0.026387
      dxy     :     0.034593
 70 O s       :     3.203614  s :     3.203614
      pz      :     1.530315  p :     4.451512
      px      :     1.629721
      py      :     1.291475
      dz2     :     0.005757  d :     0.079826
      dxz     :     0.016959
      dyz     :     0.029399
      dx2y2   :     0.015410
      dxy     :     0.012300
      f0      :     0.002186  f :     0.019722
      f+1     :     0.000885
      f-1     :     0.003589
      f+2     :     0.005248
      f-2     :     0.004221
      f+3     :     0.003003
      f-3     :     0.000590
 71 H s       :     0.620528  s :     0.620528
      pz      :     0.145820  p :     0.365645
      px      :     0.115958
      py      :     0.103867
      dz2     :     0.025538  d :     0.097521
      dxz     :     0.017194
      dyz     :     0.023197
      dx2y2   :     0.013878
      dxy     :     0.017715
 72 H s       :     0.618659  s :     0.618659
      pz      :     0.116811  p :     0.366028
      px      :     0.117384
      py      :     0.131834
      dz2     :     0.012761  d :     0.096919
      dxz     :     0.007217
      dyz     :     0.028253
      dx2y2   :     0.021321
      dxy     :     0.027368
 73 O s       :     3.188047  s :     3.188047
      pz      :     1.501120  p :     4.487439
      px      :     1.408259
      py      :     1.578060
      dz2     :     0.015986  d :     0.068870
      dxz     :     0.020960
      dyz     :     0.002694
      dx2y2   :     0.006566
      dxy     :     0.022665
      f0      :     0.000724  f :     0.016463
      f+1     :     0.004812
      f-1     :     0.002329
      f+2     :     0.000933
      f-2     :     0.002924
      f+3     :     0.001882
      f-3     :     0.002859
 74 H s       :     0.628856  s :     0.628856
      pz      :     0.096962  p :     0.384813
      px      :     0.140249
      py      :     0.147602
      dz2     :     0.009239  d :     0.101980
      dxz     :     0.020050
      dyz     :     0.011863
      dx2y2   :     0.034103
      dxy     :     0.026725
 75 H s       :     0.633461  s :     0.633461
      pz      :     0.167978  p :     0.404690
      px      :     0.120700
      py      :     0.116012
      dz2     :     0.035004  d :     0.103557
      dxz     :     0.022849
      dyz     :     0.022593
      dx2y2   :     0.009834
      dxy     :     0.013278
 76 O s       :     3.214733  s :     3.214733
      pz      :     1.351177  p :     4.467706
      px      :     1.608729
      py      :     1.507800
      dz2     :     0.036980  d :     0.088334
      dxz     :     0.008114
      dyz     :     0.018092
      dx2y2   :     0.010771
      dxy     :     0.014376
      f0      :     0.006427  f :     0.018356
      f+1     :     0.000711
      f-1     :     0.004620
      f+2     :     0.001402
      f-2     :     0.001792
      f+3     :     0.002769
      f-3     :     0.000635
 77 H s       :     0.615113  s :     0.615113
      pz      :     0.193855  p :     0.409398
      px      :     0.108475
      py      :     0.107068
      dz2     :     0.029680  d :     0.095783
      dxz     :     0.031401
      dyz     :     0.031831
      dx2y2   :     0.001273
      dxy     :     0.001598
 78 H s       :     0.614666  s :     0.614666
      pz      :     0.100806  p :     0.440971
      px      :     0.133660
      py      :     0.206506
      dz2     :     0.016392  d :     0.099960
      dxz     :     0.008852
      dyz     :     0.019803
      dx2y2   :     0.028669
      dxy     :     0.026244
 79 O s       :     3.248954  s :     3.248954
      pz      :     1.616519  p :     4.548485
      px      :     1.552205
      py      :     1.379761
      dz2     :     0.008645  d :     0.069263
      dxz     :     0.021469
      dyz     :     0.004724
      dx2y2   :     0.027249
      dxy     :     0.007176
      f0      :     0.000923  f :     0.018033
      f+1     :     0.002026
      f-1     :     0.002043
      f+2     :     0.004495
      f-2     :     0.001588
      f+3     :     0.001761
      f-3     :     0.005197
 80 H s       :     0.616872  s :     0.616872
      pz      :     0.107397  p :     0.372205
      px      :     0.099827
      py      :     0.164980
      dz2     :     0.008363  d :     0.096056
      dxz     :     0.000230
      dyz     :     0.032466
      dx2y2   :     0.023660
      dxy     :     0.031337
 81 H s       :     0.587868  s :     0.587868
      pz      :     0.163046  p :     0.467861
      px      :     0.212661
      py      :     0.092154
      dz2     :     0.021676  d :     0.090874
      dxz     :     0.024258
      dyz     :     0.009761
      dx2y2   :     0.019710
      dxy     :     0.015469
 82 O s       :     3.231386  s :     3.231386
      pz      :     1.373618  p :     4.529045
      px      :     1.535138
      py      :     1.620289
      dz2     :     0.006867  d :     0.062376
      dxz     :     0.027940
      dyz     :     0.013795
      dx2y2   :     0.010386
      dxy     :     0.003388
      f0      :     0.001748  f :     0.016659
      f+1     :     0.002867
      f-1     :     0.002507
      f+2     :     0.004569
      f-2     :     0.003011
      f+3     :     0.001756
      f-3     :     0.000201
 83 H s       :     0.596660  s :     0.596660
      pz      :     0.108676  p :     0.351476
      px      :     0.153958
      py      :     0.088842
      dz2     :     0.018761  d :     0.082983
      dxz     :     0.022546
      dyz     :     0.012269
      dx2y2   :     0.014813
      dxy     :     0.014595
 84 H s       :     0.631556  s :     0.631556
      pz      :     0.133612  p :     0.390411
      px      :     0.114365
      py      :     0.142435
      dz2     :     0.028180  d :     0.102799
      dxz     :     0.023315
      dyz     :     0.024407
      dx2y2   :     0.014233
      dxy     :     0.012663
 85 O s       :     3.189409  s :     3.189409
      pz      :     1.437456  p :     4.476936
      px      :     1.425056
      py      :     1.614424
      dz2     :     0.032644  d :     0.074203
      dxz     :     0.013269
      dyz     :     0.005068
      dx2y2   :     0.008514
      dxy     :     0.014708
      f0      :     0.003317  f :     0.016726
      f+1     :     0.004514
      f-1     :     0.002906
      f+2     :     0.000060
      f-2     :     0.001535
      f+3     :     0.000501
      f-3     :     0.003894
 86 H s       :     0.610489  s :     0.610489
      pz      :     0.078725  p :     0.364709
      px      :     0.159357
      py      :     0.126627
      dz2     :     0.009846  d :     0.091413
      dxz     :     0.019809
      dyz     :     0.006548
      dx2y2   :     0.028517
      dxy     :     0.026692
 87 H s       :     0.642161  s :     0.642161
      pz      :     0.179758  p :     0.412519
      px      :     0.103941
      py      :     0.128821
      dz2     :     0.038073  d :     0.110454
      dxz     :     0.028077
      dyz     :     0.033434
      dx2y2   :     0.005045
      dxy     :     0.005824
 88 O s       :     3.182644  s :     3.182644
      pz      :     1.642445  p :     4.417786
      px      :     1.336980
      py      :     1.438361
      dz2     :     0.013675  d :     0.087902
      dxz     :     0.004890
      dyz     :     0.010258
      dx2y2   :     0.034841
      dxy     :     0.024237
      f0      :     0.001748  f :     0.019623
      f+1     :     0.002078
      f-1     :     0.001366
      f+2     :     0.001300
      f-2     :     0.001082
      f+3     :     0.008144
      f-3     :     0.003906
 89 H s       :     0.623362  s :     0.623362
      pz      :     0.118621  p :     0.373008
      px      :     0.088609
      py      :     0.165779
      dz2     :     0.011936  d :     0.098316
      dxz     :     0.008400
      dyz     :     0.026845
      dx2y2   :     0.029343
      dxy     :     0.021792
 90 H s       :     0.611710  s :     0.611710
      pz      :     0.110574  p :     0.365955
      px      :     0.161934
      py      :     0.093446
      dz2     :     0.009722  d :     0.097711
      dxz     :     0.032682
      dyz     :     0.002021
      dx2y2   :     0.023047
      dxy     :     0.030238
 91 O s       :     3.186877  s :     3.186877
      pz      :     1.651704  p :     4.488294
      px      :     1.333945
      py      :     1.502646
      dz2     :     0.013350  d :     0.089046
      dxz     :     0.015560
      dyz     :     0.005425
      dx2y2   :     0.029594
      dxy     :     0.025117
      f0      :     0.001770  f :     0.017045
      f+1     :     0.000849
      f-1     :     0.001339
      f+2     :     0.003100
      f-2     :     0.001989
      f+3     :     0.004857
      f-3     :     0.003140
 92 H s       :     0.608721  s :     0.608721
      pz      :     0.138313  p :     0.416712
      px      :     0.180925
      py      :     0.097474
      dz2     :     0.015979  d :     0.096863
      dxz     :     0.028376
      dyz     :     0.005407
      dx2y2   :     0.019479
      dxy     :     0.027622
 93 H s       :     0.622320  s :     0.622320
      pz      :     0.113811  p :     0.378464
      px      :     0.105201
      py      :     0.159452
      dz2     :     0.009137  d :     0.100979
      dxz     :     0.014836
      dyz     :     0.020937
      dx2y2   :     0.032287
      dxy     :     0.023782
 94 O s       :     3.197022  s :     3.197022
      pz      :     1.320042  p :     4.454870
      px      :     1.625297
      py      :     1.509531
      dz2     :     0.022020  d :     0.064738
      dxz     :     0.008842
      dyz     :     0.020250
      dx2y2   :     0.007247
      dxy     :     0.006378
      f0      :     0.004899  f :     0.017481
      f+1     :     0.002400
      f-1     :     0.003181
      f+2     :     0.001491
      f-2     :     0.003316
      f+3     :     0.001715
      f-3     :     0.000479
 95 H s       :     0.627053  s :     0.627053
      pz      :     0.087438  p :     0.361995
      px      :     0.121199
      py      :     0.153359
      dz2     :     0.018750  d :     0.095177
      dxz     :     0.011627
      dyz     :     0.019307
      dx2y2   :     0.023241
      dxy     :     0.022252
 96 H s       :     0.639318  s :     0.639318
      pz      :     0.164217  p :     0.419532
      px      :     0.133146
      py      :     0.122169
      dz2     :     0.030898  d :     0.111747
      dxz     :     0.037678
      dyz     :     0.036723
      dx2y2   :     0.003735
      dxy     :     0.002714
 97 O s       :     3.192173  s :     3.192173
      pz      :     1.524304  p :     4.460632
      px      :     1.489268
      py      :     1.447059
      dz2     :     0.012241  d :     0.073864
      dxz     :     0.023311
      dyz     :     0.007159
      dx2y2   :     0.013689
      dxy     :     0.017463
      f0      :     0.000459  f :     0.017879
      f+1     :     0.004467
      f-1     :     0.002673
      f+2     :     0.003540
      f-2     :     0.001270
      f+3     :     0.004343
      f-3     :     0.001127
 98 H s       :     0.618856  s :     0.618856
      pz      :     0.099247  p :     0.375758
      px      :     0.106640
      py      :     0.169872
      dz2     :     0.008117  d :     0.098906
      dxz     :     0.006560
      dyz     :     0.025658
      dx2y2   :     0.032448
      dxy     :     0.026123
 99 H s       :     0.619668  s :     0.619668
      pz      :     0.156672  p :     0.381900
      px      :     0.132121
      py      :     0.093107
      dz2     :     0.032186  d :     0.101633
      dxz     :     0.025386
      dyz     :     0.017276
      dx2y2   :     0.012830
      dxy     :     0.013954
100 O s       :     3.219563  s :     3.219563
      pz      :     1.485684  p :     4.449972
      px      :     1.530142
      py      :     1.434145
      dz2     :     0.005941  d :     0.078160
      dxz     :     0.028676
      dyz     :     0.022824
      dx2y2   :     0.007208
      dxy     :     0.013512
      f0      :     0.002692  f :     0.018830
      f+1     :     0.003478
      f-1     :     0.003380
      f+2     :     0.001990
      f-2     :     0.005184
      f+3     :     0.001309
      f-3     :     0.000798
101 H s       :     0.620528  s :     0.620528
      pz      :     0.128468  p :     0.372493
      px      :     0.111924
      py      :     0.132101
      dz2     :     0.016051  d :     0.096889
      dxz     :     0.013922
      dyz     :     0.024817
      dx2y2   :     0.023328
      dxy     :     0.018771
102 H s       :     0.610106  s :     0.610106
      pz      :     0.161465  p :     0.379244
      px      :     0.116731
      py      :     0.101048
      dz2     :     0.030213  d :     0.100094
      dxz     :     0.023898
      dyz     :     0.021232
      dx2y2   :     0.014185
      dxy     :     0.010566
103 O s       :     3.235068  s :     3.235068
      pz      :     1.655429  p :     4.447025
      px      :     1.300967
      py      :     1.490629
      dz2     :     0.016814  d :     0.084601
      dxz     :     0.005120
      dyz     :     0.012323
      dx2y2   :     0.019390
      dxy     :     0.030954
      f0      :     0.001663  f :     0.020054
      f+1     :     0.001411
      f-1     :     0.001172
      f+2     :     0.001647
      f-2     :     0.002423
      f+3     :     0.005716
      f-3     :     0.006021
104 H s       :     0.620731  s :     0.620731
      pz      :     0.110245  p :     0.360686
      px      :     0.137731
      py      :     0.112710
      dz2     :     0.009295  d :     0.093857
      dxz     :     0.027953
      dyz     :     0.005149
      dx2y2   :     0.021685
      dxy     :     0.029775
105 H s       :     0.619332  s :     0.619332
      pz      :     0.109205  p :     0.346366
      px      :     0.089557
      py      :     0.147603
      dz2     :     0.010995  d :     0.090070
      dxz     :     0.012209
      dyz     :     0.019087
      dx2y2   :     0.026547
      dxy     :     0.021231
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 


                      *****************************
                      * 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      6.1267     6.0000    -0.1267     3.6595     3.6595     0.0000
  1 H      0.8358     1.0000     0.1642     0.9603     0.9603     0.0000
  2 H      0.7989     1.0000     0.2011     0.9960     0.9960     0.0000
  3 C      6.3905     6.0000    -0.3905     3.8807     3.8807     0.0000
  4 H      0.8465     1.0000     0.1535     0.9908     0.9908    -0.0000
  5 H      0.8064     1.0000     0.1936     0.9497     0.9497     0.0000
  6 C      6.1918     6.0000    -0.1918     3.5245     3.5245    -0.0000
  7 H      0.8836     1.0000     0.1164     1.0380     1.0380     0.0000
  8 H      0.8143     1.0000     0.1857     0.9474     0.9474     0.0000
  9 C      6.2871     6.0000    -0.2871     3.8258     3.8258     0.0000
 10 H      0.7845     1.0000     0.2155     0.9578     0.9578     0.0000
 11 H      0.8702     1.0000     0.1298     0.9854     0.9854    -0.0000
 12 O      8.4880     8.0000    -0.4880     1.7961     1.7961     0.0000
 13 H      0.7289     1.0000     0.2711     0.9605     0.9605    -0.0000
 14 O      8.4105     8.0000    -0.4105     1.7769     1.7769    -0.0000
 15 H      0.7971     1.0000     0.2029     1.0114     1.0114    -0.0000
 16 O      8.6114     8.0000    -0.6114     1.9295     1.9295    -0.0000
 17 H      0.6827     1.0000     0.3173     0.9115     0.9115    -0.0000
 18 H      0.7040     1.0000     0.2960     0.9483     0.9483     0.0000
 19 O      8.6033     8.0000    -0.6033     2.1022     2.1022    -0.0000
 20 H      0.7341     1.0000     0.2659     0.9624     0.9624     0.0000
 21 H      0.7127     1.0000     0.2873     0.9486     0.9486    -0.0000
 22 O      8.5083     8.0000    -0.5083     1.9970     1.9970     0.0000
 23 H      0.7457     1.0000     0.2543     0.9777     0.9777     0.0000
 24 H      0.7581     1.0000     0.2419     0.9690     0.9690     0.0000
 25 O      8.5185     8.0000    -0.5185     2.0307     2.0307     0.0000
 26 H      0.7603     1.0000     0.2397     0.9703     0.9703     0.0000
 27 H      0.7218     1.0000     0.2782     0.9476     0.9476    -0.0000
 28 O      8.5672     8.0000    -0.5672     2.0692     2.0692     0.0000
 29 H      0.7467     1.0000     0.2533     0.9720     0.9720     0.0000
 30 H      0.7022     1.0000     0.2978     0.9229     0.9229     0.0000
 31 O      8.5573     8.0000    -0.5573     1.8928     1.8928     0.0000
 32 H      0.7843     1.0000     0.2157     0.9880     0.9880     0.0000
 33 H      0.6725     1.0000     0.3275     0.9081     0.9081    -0.0000
 34 O      8.5019     8.0000    -0.5019     1.9730     1.9730     0.0000
 35 H      0.7276     1.0000     0.2724     0.9833     0.9833     0.0000
 36 H      0.7489     1.0000     0.2511     1.0211     1.0211     0.0000
 37 O      8.5437     8.0000    -0.5437     1.8826     1.8826     0.0000
 38 H      0.7254     1.0000     0.2746     0.9674     0.9674     0.0000
 39 H      0.7277     1.0000     0.2723     0.9741     0.9741     0.0000
 40 O      8.5836     8.0000    -0.5836     1.9102     1.9102    -0.0000
 41 H      0.7264     1.0000     0.2736     0.9714     0.9714     0.0000
 42 H      0.6785     1.0000     0.3215     0.9232     0.9232    -0.0000
 43 O      8.6176     8.0000    -0.6176     1.8018     1.8018    -0.0000
 44 H      0.7154     1.0000     0.2846     0.9442     0.9442     0.0000
 45 H      0.6866     1.0000     0.3134     0.9317     0.9317     0.0000
 46 O      8.6366     8.0000    -0.6366     1.9095     1.9095    -0.0000
 47 H      0.7443     1.0000     0.2557     1.0470     1.0470     0.0000
 48 H      0.6271     1.0000     0.3729     0.8748     0.8748    -0.0000
 49 O      8.5938     8.0000    -0.5938     1.9289     1.9289     0.0000
 50 H      0.6996     1.0000     0.3004     0.9341     0.9341     0.0000
 51 H      0.6738     1.0000     0.3262     0.9189     0.9189     0.0000
 52 O      8.4870     8.0000    -0.4870     1.9520     1.9520    -0.0000
 53 H      0.7368     1.0000     0.2632     0.9598     0.9598     0.0000
 54 H      0.7683     1.0000     0.2317     0.9977     0.9977    -0.0000
 55 O      8.6090     8.0000    -0.6090     1.9015     1.9015     0.0000
 56 H      0.7000     1.0000     0.3000     0.9298     0.9298     0.0000
 57 H      0.6759     1.0000     0.3241     0.9005     0.9005     0.0000
 58 O      8.5374     8.0000    -0.5374     1.9803     1.9803    -0.0000
 59 H      0.7163     1.0000     0.2837     1.0045     1.0045    -0.0000
 60 H      0.7559     1.0000     0.2441     1.0261     1.0261    -0.0000
 61 O      8.5758     8.0000    -0.5758     1.8508     1.8508    -0.0000
 62 H      0.7331     1.0000     0.2669     0.9792     0.9792    -0.0000
 63 H      0.7090     1.0000     0.2910     0.9804     0.9804    -0.0000
 64 O      8.5015     8.0000    -0.5015     1.9075     1.9075    -0.0000
 65 H      0.7696     1.0000     0.2304     0.9894     0.9894     0.0000
 66 H      0.7326     1.0000     0.2674     0.9789     0.9789    -0.0000
 67 O      8.5823     8.0000    -0.5823     1.8874     1.8874    -0.0000
 68 H      0.6689     1.0000     0.3311     0.9377     0.9377    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9741 B(  0-C ,  2-H ) :   1.0026 B(  0-C ,  3-C ) :   0.7544 
B(  0-C , 14-O ) :   0.7258 B(  3-C ,  4-H ) :   1.0194 B(  3-C ,  5-H ) :   0.9935 
B(  3-C ,  6-C ) :   0.8803 B(  3-C ,  9-C ) :   0.1011 B(  3-C , 14-O ) :   0.1237 
B(  6-C ,  7-H ) :   1.0135 B(  6-C ,  8-H ) :   0.9721 B(  6-C ,  9-C ) :   0.7515 
B(  9-C , 10-H ) :   1.0346 B(  9-C , 11-H ) :   1.0414 B(  9-C , 12-O ) :   0.7932 
B( 12-O , 13-H ) :   0.9347 B( 14-O , 15-H ) :   0.9419 B( 16-O , 17-H ) :   0.9115 
B( 16-O , 18-H ) :   0.8840 B( 19-O , 20-H ) :   0.9293 B( 19-O , 21-H ) :   0.9208 
B( 19-O , 81-H ) :   0.1000 B( 22-O , 23-H ) :   0.9283 B( 22-O , 24-H ) :   0.9626 
B( 25-O , 26-H ) :   0.9413 B( 25-O , 27-H ) :   0.9373 B( 28-O , 29-H ) :   0.9528 
B( 28-O , 30-H ) :   0.9136 B( 31-O , 32-H ) :   0.9385 B( 31-O , 33-H ) :   0.9106 
B( 34-O , 35-H ) :   0.9558 B( 34-O , 36-H ) :   0.9979 B( 37-O , 38-H ) :   0.9181 
B( 37-O , 39-H ) :   0.9575 B( 40-O , 41-H ) :   0.9402 B( 40-O , 42-H ) :   0.9087 
B( 43-O , 44-H ) :   0.9311 B( 43-O , 45-H ) :   0.8527 B( 46-O , 47-H ) :   0.9903 
B( 46-O , 48-H ) :   0.8766 B( 49-O , 50-H ) :   0.9160 B( 49-O , 51-H ) :   0.9192 
B( 52-O , 53-H ) :   0.9549 B( 52-O , 54-H ) :   0.9758 B( 55-O , 56-H ) :   0.8935 
B( 55-O , 57-H ) :   0.8985 B( 58-O , 59-H ) :   0.9466 B( 58-O , 60-H ) :   1.0223 
B( 61-O , 62-H ) :   0.9681 B( 61-O , 63-H ) :   0.8950 B( 64-O , 65-H ) :   0.9350 
B( 64-O , 66-H ) :   0.9680 B( 67-O , 68-H ) :   0.9266 B( 67-O , 69-H ) :   0.9227 
B( 70-O , 71-H ) :   0.9714 B( 70-O , 72-H ) :   0.9461 B( 73-O , 74-H ) :   0.9429 
B( 73-O , 75-H ) :   0.9110 B( 76-O , 77-H ) :   0.9158 B( 76-O , 78-H ) :   0.8972 
B( 79-O , 80-H ) :   0.9424 B( 79-O , 81-H ) :   0.8521 B( 82-O , 83-H ) :   0.8531 
B( 82-O , 84-H ) :   0.9305 B( 85-O , 86-H ) :   0.9175 B( 85-O , 87-H ) :   0.9993 
B( 88-O , 89-H ) :   0.9440 B( 88-O , 90-H ) :   0.9253 B( 91-O , 92-H ) :   0.9304 
B( 91-O , 93-H ) :   0.8932 B( 94-O , 95-H ) :   0.9660 B( 94-O , 96-H ) :   0.9562 
B( 97-O , 98-H ) :   0.8882 B( 97-O , 99-H ) :   0.9560 B(100-O ,101-H ) :   0.9662 
B(100-O ,102-H ) :   0.9192 B(103-O ,104-H ) :   0.9487 B(103-O ,105-H ) :   0.9487 


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

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

Total SCF time: 0 days 0 hours 10 min 12 sec 

Total time                  ....     612.320 sec
Sum of individual times     ....     594.664 sec  ( 97.1%)

Fock matrix formation       ....     528.967 sec  ( 86.4%)
  Split-RI-J                ....      42.234 sec  (  8.0% of F)
  Chain of spheres X        ....     450.481 sec  ( 85.2% of F)
  XC integration            ....      28.433 sec  (  5.4% of F)
    Basis function eval.    ....       5.245 sec  ( 18.4% of XC)
    Density eval.           ....      11.802 sec  ( 41.5% of XC)
    XC-Functional eval.     ....       0.282 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.921 sec  ( 24.3% of XC)
Diagonalization             ....      10.710 sec  (  1.7%)
Density matrix formation    ....       1.967 sec  (  0.3%)
Population analysis         ....       3.483 sec  (  0.6%)
Initial guess               ....       5.454 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.516 sec  (  1.9%)
SOSCF solution              ....      11.081 sec  (  1.8%)
Grid generation             ....      21.486 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1085.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2764.083373749388
-------------------------   --------------------



           ************************************************************
           *        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                  ...  607
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.1 sec)
RI-J gradient            (SHARK) ... done (  9.9 sec)
COSX-gradient                    ... done (118.4 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.001092324   -0.014443684    0.048024015
   2   H   :   -0.017057068    0.012242757   -0.015375233
   3   H   :   -0.010525191   -0.007956528   -0.008845702
   4   C   :   -0.007511037   -0.003652359   -0.018927656
   5   H   :    0.015152467   -0.005747918    0.004698922
   6   H   :    0.006533430    0.000355652    0.005613834
   7   C   :    0.012349534    0.028125588   -0.007452933
   8   H   :    0.008182036    0.004979151    0.006670226
   9   H   :   -0.001366462   -0.015813691   -0.004615315
  10   C   :    0.002936008    0.021974772    0.016310393
  11   H   :   -0.008177906   -0.034263922    0.004689620
  12   H   :   -0.005118187    0.004302325   -0.000547292
  13   O   :   -0.014588302    0.000387642   -0.009435068
  14   H   :    0.017721419    0.004963177   -0.005883423
  15   O   :   -0.011166055    0.014328221   -0.024897674
  16   H   :    0.015306189    0.004411022    0.022647539
  17   O   :    0.002459433    0.011561753    0.013079969
  18   H   :   -0.000868965   -0.012988960   -0.012961351
  19   H   :   -0.002797767    0.004552991    0.004942139
  20   O   :    0.017295410    0.032971926    0.010340665
  21   H   :   -0.009050677   -0.027649951    0.001624298
  22   H   :   -0.003921448   -0.010924455   -0.011173802
  23   O   :   -0.008346140   -0.013579193   -0.052269002
  24   H   :   -0.003230041    0.031094445    0.025454869
  25   H   :    0.014395182   -0.024402289    0.031728772
  26   O   :    0.033218542    0.000208795    0.002243800
  27   H   :   -0.009331423    0.001198391   -0.007678468
  28   H   :   -0.025701781    0.000922696    0.006538886
  29   O   :   -0.030044839   -0.016121259    0.018676414
  30   H   :    0.023845837   -0.001346403   -0.015553770
  31   H   :    0.005912449    0.012232191   -0.007181903
  32   O   :   -0.000692000    0.000209934   -0.008389268
  33   H   :   -0.007203243   -0.002012927   -0.006696402
  34   H   :   -0.001316466    0.002334772    0.003227017
  35   O   :   -0.022021289    0.025774066    0.018654774
  36   H   :   -0.002189267   -0.018887077    0.000625189
  37   H   :    0.015755771   -0.010468880   -0.005403218
  38   O   :    0.017352693    0.013365036    0.004944074
  39   H   :    0.008184544    0.000392618   -0.003418480
  40   H   :   -0.030614482   -0.016304171   -0.005607735
  41   O   :    0.003761868    0.055154815    0.005937033
  42   H   :    0.010723029   -0.029594318   -0.008567320
  43   H   :   -0.012449294   -0.016774019   -0.004508276
  44   O   :   -0.014816969   -0.018895241   -0.020921892
  45   H   :    0.027600466    0.012048355    0.007751042
  46   H   :   -0.003079451    0.002587176    0.009600816
  47   O   :    0.041064404    0.012117621    0.015509533
  48   H   :   -0.028753561   -0.005917753   -0.003387525
  49   H   :    0.000336309    0.000511578   -0.013517737
  50   O   :    0.000558112   -0.001945621    0.022577133
  51   H   :    0.003077450   -0.007993810   -0.021108040
  52   H   :    0.002310350    0.025998088   -0.001192001
  53   O   :    0.025563903    0.005942547   -0.019638504
  54   H   :   -0.015845824   -0.005058782   -0.004221513
  55   H   :   -0.012082270   -0.009421795    0.014574935
  56   O   :    0.036458164   -0.021554267   -0.015665038
  57   H   :   -0.008568968    0.008285530    0.003739761
  58   H   :   -0.038816043    0.012457651    0.023026448
  59   O   :   -0.021956478   -0.036204266    0.044961763
  60   H   :   -0.004264513   -0.009755999    0.005389381
  61   H   :    0.037410578    0.042580189   -0.043678206
  62   O   :   -0.008425200   -0.011848501   -0.031726453
  63   H   :   -0.009565539   -0.000374417    0.008803219
  64   H   :    0.016322685    0.008832955    0.022137581
  65   O   :    0.005139751   -0.027560352   -0.007501728
  66   H   :   -0.010312450    0.020612775    0.006657543
  67   H   :    0.000732752    0.003817436    0.006381680
  68   O   :    0.004710684    0.008850519    0.008384357
  69   H   :    0.002260660    0.007771523    0.003010373
  70   H   :   -0.004004060   -0.005476632   -0.008363632
  71   O   :   -0.012337031   -0.002617023    0.006650303
  72   H   :    0.005769452    0.002113833   -0.004785506
  73   H   :    0.000475605    0.001897356   -0.002215254
  74   O   :    0.000531589    0.018961643    0.011122607
  75   H   :    0.013359671   -0.011094421   -0.001457491
  76   H   :   -0.008368171   -0.011121279   -0.010883663
  77   O   :   -0.002785349   -0.011484909    0.014833257
  78   H   :    0.003833794    0.014228579   -0.005393414
  79   H   :    0.000544772    0.004043685   -0.011232415
  80   O   :    0.015190683    0.012646474    0.014273503
  81   H   :   -0.011592287    0.003664821   -0.009015473
  82   H   :   -0.011288059   -0.010292669   -0.015122749
  83   O   :   -0.028617285   -0.021567310   -0.037913041
  84   H   :    0.027952401    0.006033534    0.027097388
  85   H   :   -0.001205050    0.010598132    0.009092103
  86   O   :   -0.023466311   -0.004780530   -0.046153658
  87   H   :    0.013517972   -0.009715127    0.010544156
  88   H   :    0.008584188    0.009722836    0.040185699
  89   O   :    0.002524399   -0.001864886    0.002972578
  90   H   :   -0.005347523   -0.008669550    0.001196364
  91   H   :   -0.007755462   -0.005536484    0.000698391
  92   O   :    0.000600739   -0.009869551   -0.013271719
  93   H   :    0.008922582    0.001251599    0.004179595
  94   H   :   -0.000061612    0.017601385    0.005562793
  95   O   :    0.004434928   -0.005100885    0.046036813
  96   H   :    0.010206160    0.009772167   -0.001465883
  97   H   :   -0.009764540   -0.004559111   -0.049890972
  98   O   :   -0.004682230   -0.009397730   -0.011933837
  99   H   :   -0.003317701   -0.001361135   -0.001162068
 100   H   :    0.019130071    0.003874188    0.003669390
 101   O   :   -0.006963939    0.016690220   -0.019632668
 102   H   :   -0.001030697    0.004331979    0.011636527
 103   H   :    0.010736833   -0.015452426   -0.006317000
 104   O   :    0.002055607   -0.040494182   -0.008869854
 105   H   :   -0.008193665    0.006849022    0.002556281
 106   H   :    0.009678382    0.026868784    0.005862259
 107   Q   :   -0.089398712   -0.158928729   -0.164810457
 108   Q   :   -0.035212282    0.293889546   -0.020076063
 109   Q   :    0.123296459   -0.122124071    0.185108579
 110   Q   :    0.190152621    0.203948133   -0.065254251
 111   Q   :   -0.072464229   -0.234131787   -0.160074999
 112   Q   :   -0.120214723    0.035347155    0.229463877
 113   Q   :   -0.202839664   -0.155064502   -0.114749306
 114   Q   :    0.153232110    0.151001561   -0.110269679
 115   Q   :    0.043785736    0.005882198    0.228663168
 116   Q   :   -0.086277401    0.132662595    0.217391949
 117   Q   :   -0.112634906   -0.057501191   -0.196590587
 118   Q   :    0.199007908   -0.078968422   -0.004737251
 119   Q   :    0.052005855   -0.100637084   -0.246864503
 120   Q   :    0.144632099    0.217991292    0.145175162
 121   Q   :   -0.191606648   -0.115691688    0.103401365
 122   Q   :   -0.023877660    0.047064588   -0.284038025
 123   Q   :   -0.172375552    0.073054071    0.187424831
 124   Q   :    0.192024029   -0.126107374    0.089877582
 125   Q   :    0.120635037   -0.195239113    0.159472419
 126   Q   :   -0.105665420   -0.031694902   -0.244228755
 127   Q   :   -0.010872397    0.229558169    0.086529203
 128   Q   :    0.114250486    0.232761808    0.116029473
 129   Q   :   -0.067783723   -0.044869362   -0.267071003
 130   Q   :   -0.052171827   -0.178899951    0.141934377
 131   Q   :    0.261886379    0.131903930    0.087457559
 132   Q   :   -0.226832873   -0.038348817    0.170655380
 133   Q   :   -0.036799735   -0.096048874   -0.259192552
 134   Q   :    0.118585329    0.191615848   -0.125623715
 135   Q   :   -0.254284544   -0.051501808    0.002613333
 136   Q   :    0.140099248   -0.124801363    0.119273053
 137   Q   :   -0.231282830    0.057457664    0.152772851
 138   Q   :    0.064388484    0.068446820   -0.273215923
 139   Q   :    0.156585950   -0.124914294    0.119708733
 140   Q   :   -0.118079931   -0.174802046   -0.111077998
 141   Q   :   -0.062449321    0.314673962   -0.015237924
 142   Q   :    0.181008307   -0.145835803    0.129519838
 143   Q   :    0.046019856   -0.291490719    0.053804890
 144   Q   :   -0.206835435    0.121506509   -0.170024748
 145   Q   :    0.168819506    0.165557739    0.115409196
 146   Q   :    0.207773365   -0.036380564    0.183129655
 147   Q   :   -0.293494479   -0.045926732    0.092020187
 148   Q   :    0.086892367    0.099005675   -0.275474629
 149   Q   :   -0.206938836   -0.236963493   -0.039639046
 150   Q   :    0.104587220    0.078935315    0.248985215
 151   Q   :    0.095483164    0.145285470   -0.211316251
 152   Q   :    0.129066967   -0.048493775    0.253701869
 153   Q   :   -0.111241500    0.254017018   -0.079204654
 154   Q   :   -0.014859973   -0.192519672   -0.174489786
 155   Q   :   -0.111725326   -0.181177285   -0.175444589
 156   Q   :   -0.101774624    0.183992898    0.114156396
 157   Q   :    0.219182397   -0.012435949    0.051070443
 158   Q   :   -0.115507711   -0.186472192    0.124706714
 159   Q   :   -0.029386991    0.286580691    0.050687506
 160   Q   :    0.144941038   -0.090070232   -0.168055092
 161   Q   :    0.238952332    0.201407786    0.019783801
 162   Q   :    0.063213050   -0.271748405   -0.121807299
 163   Q   :   -0.301229135    0.069170166    0.104680838
 164   Q   :    0.252849745   -0.048047918    0.028427577
 165   Q   :   -0.171416340    0.035432750    0.158119326
 166   Q   :   -0.062678732    0.016102641   -0.183013037
 167   Q   :   -0.141639883   -0.012589123    0.175148117
 168   Q   :    0.091182304    0.181758339   -0.135887718
 169   Q   :    0.049990147   -0.169287881   -0.046116901
 170   Q   :   -0.131599221    0.046357101   -0.250169573
 171   Q   :    0.251696270   -0.078919524    0.031516079
 172   Q   :   -0.116871155    0.040143324    0.215954894
 173   Q   :   -0.167159778   -0.244275790    0.066598995
 174   Q   :   -0.037338126    0.215422094    0.113710476
 175   Q   :    0.203805297    0.021840597   -0.181821456
 176   Q   :    0.169638889   -0.137951208    0.151708491
 177   Q   :   -0.123525933   -0.078971656   -0.242304031
 178   Q   :   -0.053501851    0.209448016    0.094434231
 179   Q   :   -0.208825734   -0.149539998   -0.132450045
 180   Q   :    0.132499718   -0.095183339    0.253747252
 181   Q   :    0.070734527    0.240640689   -0.121725743
 182   Q   :   -0.033902516   -0.230318364    0.172103495
 183   Q   :    0.013175497    0.276479790    0.089909367
 184   Q   :    0.030463720   -0.036705579   -0.252661065
 185   Q   :    0.111451215   -0.230452856   -0.046075669
 186   Q   :   -0.126899278    0.081667482    0.214364513
 187   Q   :    0.011758175    0.154168701   -0.161563907
 188   Q   :   -0.115024040   -0.103297214   -0.232956271
 189   Q   :   -0.120678162    0.091869694    0.221125826
 190   Q   :    0.230351834    0.015297647    0.011381783
 191   Q   :   -0.231905000   -0.064931291   -0.029344546
 192   Q   :    0.204173804   -0.153748003    0.005841403
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 472   Q   :    0.042658352    0.036631019   -0.226033186
 473   Q   :   -0.013640332   -0.280528030    0.127365106
 474   Q   :   -0.269331887    0.072579823   -0.160087674
 475   Q   :    0.276733972    0.210956125    0.029993303
 476   Q   :   -0.251678595   -0.050718742    0.082739663
 477   Q   :    0.194649372    0.175696102    0.102104396
 478   Q   :    0.053518294   -0.131957516   -0.196593087
 479   Q   :   -0.135059297    0.217888758   -0.049155367
 480   Q   :   -0.040846381   -0.183049070    0.218351143
 481   Q   :    0.183127095   -0.036041847   -0.152866051
 482   Q   :   -0.166502962    0.018791660   -0.261314878
 483   Q   :   -0.101724434    0.028204005    0.282268936
 484   Q   :    0.271307783   -0.050534906   -0.025245344
 485   Q   :   -0.262528832    0.064498822   -0.073993996
 486   Q   :    0.168374008    0.082970728    0.204906111
 487   Q   :    0.092890646   -0.150554745   -0.124782193
 488   Q   :   -0.268047017   -0.091671800   -0.064955802
 489   Q   :    0.137919044    0.174934683   -0.126330140
 490   Q   :    0.131876460   -0.078929681    0.187359515
 491   Q   :   -0.216473588    0.120044716    0.194090611
 492   Q   :    0.261910760   -0.062529280    0.079464154
 493   Q   :   -0.043525804   -0.063340544   -0.273891824
 494   Q   :    0.174402539   -0.073386551   -0.211244590
 495   Q   :   -0.094466760   -0.178756272    0.218503943
 496   Q   :   -0.090029356    0.254785587   -0.003227577
 497   Q   :    0.117665843   -0.018148136   -0.234633653
 498   Q   :   -0.099352464    0.232397361    0.104815671
 499   Q   :   -0.015523241   -0.219674489    0.139901271
 500   Q   :   -0.236976678    0.085974806   -0.080368494
 501   Q   :    0.155448738   -0.193711276   -0.039055364
 502   Q   :    0.080347181    0.114118339    0.116855348
 503   Q   :   -0.211673468   -0.033258621   -0.248685271
 504   Q   :   -0.067505141    0.240975676    0.206049022
 505   Q   :    0.282517949   -0.199688526    0.039571123
 506   Q   :    0.222764036   -0.112555029    0.077750471
 507   Q   :   -0.150964703   -0.063821772   -0.226011667
 508   Q   :   -0.082731316    0.180280681    0.143897736
 509   Q   :   -0.148344893    0.232259075   -0.100506487
 510   Q   :    0.126173993   -0.174357780   -0.150982002
 511   Q   :    0.013968686   -0.049127609    0.239870865
 512   Q   :    0.240134053    0.074844415   -0.052137367
 513   Q   :   -0.194798397    0.107121000    0.183000124
 514   Q   :   -0.044758401   -0.183351748   -0.131204825
 515   Q   :   -0.146071001   -0.180017884   -0.052640288
 516   Q   :    0.095475248    0.095156365    0.264455354
 517   Q   :    0.059620182    0.089068303   -0.214385013
 518   Q   :    0.204681823    0.121808502    0.173227740
 519   Q   :   -0.242558727   -0.065752141    0.059973365
 520   Q   :    0.037380414   -0.064806902   -0.232099872
 521   Q   :    0.039798840    0.028406314   -0.251715295
 522   Q   :   -0.199087805   -0.144974725    0.136526690
 523   Q   :    0.161543933    0.118267395    0.110278767
 524   Q   :   -0.121373699    0.205925218   -0.133213755
 525   Q   :    0.138164568   -0.196686313   -0.097340306
 526   Q   :   -0.028211591   -0.010366160    0.236351710
 527   Q   :   -0.011272719   -0.293290241    0.019407723
 528   Q   :    0.224171475    0.145435346   -0.038882194
 529   Q   :   -0.204695097    0.158137127    0.004730455
 530   Q   :    0.147829416    0.049689898   -0.217316884
 531   Q   :    0.072975504    0.101288232    0.253781283
 532   Q   :   -0.220003944   -0.160838973   -0.032629338
 533   Q   :   -0.048174756    0.264391118   -0.073916886
 534   Q   :    0.208541685   -0.104265496    0.081342162
 535   Q   :   -0.162722818   -0.160886583   -0.000464219
 536   Q   :   -0.257040497   -0.163542218   -0.120306711
 537   Q   :    0.141226465   -0.139088718    0.278581327
 538   Q   :    0.118478596    0.294833582   -0.153678193
 539   Q   :   -0.058956184    0.270440224    0.007046205
 540   Q   :    0.231074082   -0.112820397    0.022626947
 541   Q   :   -0.184938556   -0.167775129   -0.036306182
 542   Q   :   -0.002423978    0.246671494   -0.066294641
 543   Q   :   -0.175083245   -0.153503424    0.039965262
 544   Q   :    0.179183725   -0.097670666    0.045641315
 545   Q   :   -0.223914490    0.141988250   -0.140541536
 546   Q   :    0.050032983   -0.255785162   -0.013997172
 547   Q   :    0.172675002    0.122262089    0.149131460
 548   Q   :    0.104856895   -0.144241367    0.231704828
 549   Q   :   -0.274995025    0.098172863   -0.010628869
 550   Q   :    0.167376030    0.040588548   -0.223455177
 551   Q   :   -0.175681125   -0.164535218    0.114942957
 552   Q   :    0.169753076   -0.022290177   -0.198309083
 553   Q   :    0.006532068    0.185669346    0.084906185
 554   Q   :   -0.020628016    0.185569849    0.170104010
 555   Q   :    0.026518463   -0.268871370    0.051963845
 556   Q   :    0.005786265    0.074222758   -0.211706971
 557   Q   :   -0.169464134    0.258888882   -0.043022953
 558   Q   :   -0.089628246   -0.197346587    0.184805540
 559   Q   :    0.236452539   -0.067621376   -0.142957615
 560   Q   :    0.081809309   -0.207126620    0.155461964
 561   Q   :   -0.204040432   -0.012158186   -0.171805545
 562   Q   :    0.122200971    0.225776870    0.021637873
 563   Q   :   -0.080738602    0.263574349    0.041994737
 564   Q   :    0.135899370   -0.133334199    0.184722725
 565   Q   :   -0.057504874   -0.129428393   -0.229005581
 566   Q   :    0.004409115   -0.167074647    0.174692066
 567   Q   :    0.049977948   -0.017727038   -0.279733686
 568   Q   :   -0.069694931    0.184265797    0.105086627
 569   Q   :    0.021045971    0.115533538    0.234120499
 570   Q   :    0.190269572    0.026878595   -0.224893387
 571   Q   :   -0.209456223   -0.137641042   -0.005347752
 572   Q   :   -0.219556913    0.221444043    0.019128559
 573   Q   :   -0.022805320   -0.239816259    0.174754991
 574   Q   :    0.247116952    0.006849825   -0.193620498
 575   Q   :    0.080333721    0.229878208   -0.134122007
 576   Q   :    0.133912283   -0.253442984    0.017440703
 577   Q   :   -0.215321208    0.028356183    0.117104636
 578   Q   :    0.081560078    0.148407167    0.256804983
 579   Q   :    0.193029739   -0.054624153   -0.177499789
 580   Q   :   -0.287956840   -0.089250168   -0.068652695
 581   Q   :    0.174657758   -0.231232584   -0.018208926
 582   Q   :   -0.110368105    0.127343902   -0.269435746
 583   Q   :   -0.058432386    0.106280990    0.277754395
 584   Q   :   -0.008291163   -0.218560899    0.112176820
 585   Q   :    0.021564063    0.088587802   -0.227847064
 586   Q   :   -0.010996701    0.125573724    0.110228110
 587   Q   :   -0.160447024   -0.142061404   -0.177758929
 588   Q   :    0.192570581    0.164593562   -0.045964482
 589   Q   :   -0.034010635   -0.022171343    0.240031016
 590   Q   :   -0.085484662   -0.267821047    0.021987833
 591   Q   :    0.314475244    0.056602651   -0.093684282
 592   Q   :   -0.226350184    0.221081925    0.058797579
 593   Q   :    0.240218780    0.011993144   -0.238055510
 594   Q   :    0.058343398    0.145681739    0.268301462
 595   Q   :   -0.297994402   -0.157946207   -0.031448994
 596   Q   :    0.196531092    0.080217463    0.221679238
 597   Q   :   -0.079939195    0.194260208   -0.192803660
 598   Q   :   -0.120951587   -0.271276660   -0.017803002
 599   Q   :    0.093855654    0.150806226    0.224092604
 600   Q   :   -0.219371780   -0.129828572   -0.043955022
 601   Q   :    0.130540871   -0.029442335   -0.180515059
 602   Q   :    0.213794714   -0.185067784   -0.067103136
 603   Q   :   -0.199508366    0.079170108   -0.147298880
 604   Q   :   -0.009694011    0.099912231    0.212741681
 605   Q   :    0.048311867    0.205734645    0.160049622
 606   Q   :    0.027372510   -0.266142969    0.051650798
 607   Q   :   -0.069904554    0.068531227   -0.219690411

Difference to translation invariance:
           :    0.0005336775    0.0000886890   -0.0005303917

Difference to rotation invariance:
           :   -0.0168011047    0.0181714346   -0.0108472908

Norm of the cartesian gradient     ...    6.1613229951
RMS gradient                       ...    0.1443839781
MAX gradient                       ...    0.3146739616

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

Total SCF gradient time            ...      187.619 sec

One electron gradient       ....      22.117 sec  ( 11.8%)
RI-J Coulomb gradient       ....       9.932 sec  (  5.3%)
COSX gradient               ....     118.380 sec  ( 63.1%)
XC gradient                 ....      14.063 sec  (  7.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 792.0 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                                         ... final016.orca.gbw
Electron density                                ... final016.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.893550, 20.719817 22.951247)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.77899      -1.70705      -1.98613
Nuclear contribution   :      0.84058       4.57767       7.96381
                        -----------------------------------------
Total Dipole Moment    :      0.06159       2.87062       5.97767
                        -----------------------------------------
Magnitude (a.u.)       :      6.63150
Magnitude (Debye)      :     16.85594



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002130     0.001226     0.001066 
Rotational constants in MHz :    63.847199    36.746604    31.958694 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.111384    -2.573937    -0.051739 
x,y,z [Debye]:    15.533903    -6.542428    -0.131511 

 

Timings for individual modules:

Sum of individual times         ...      820.229 sec (=  13.670 min)
GTO integral calculation        ...       12.271 sec (=   0.205 min)   1.5 %
SCF iterations                  ...      616.415 sec (=  10.274 min)  75.2 %
SCF Gradient evaluation         ...      191.542 sec (=   3.192 min)  23.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 47 seconds 955 msec
