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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final079.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.38  13.27  10.88  #1
| 28>   H  12.47  13.23  10.68  #2
| 29>   H  11.35  14.22  11.41  #3
| 30>   C  10.82  12.14  11.76  #4
| 31>   H  11.34  12.18  12.74  #5
| 32>   H  9.8  12.44  11.86  #6
| 33>   C  10.87  10.84  11.01  #7
| 34>   H  11.87  10.68  10.7  #8
| 35>   H  10.24  10.88  10.15  #9
| 36>   C  10.54  9.63  11.83  #10
| 37>   H  9.45  9.73  11.95  #11
| 38>   H  11.09  9.58  12.79  #12
| 39>   O  10.8  8.48  11.05  #13
| 40>   H  10.89  7.66  11.55  #14
| 41>   O  10.7  13.55  9.6  #15
| 42>   H  11.18  14.26  9.14  #16
| 43>   O  7.14  13.37  12.13  #17
| 44>   H  7.33  13.71  11.29  #18
| 45>   H  6.82  12.49  11.95  #19
| 46>   O  8.06  7.06  12.23  #20
| 47>   H  7.78  7.65  12.92  #21
| 48>   H  7.63  7.22  11.38  #22
| 49>   O  12.19  10.5  7.36  #23
| 50>   H  11.27  10.68  7.38  #24
| 51>   H  12.67  11.34  7.34  #25
| 52>   O  13.59  11.17  13.7  #26
| 53>   H  13.11  10.62  14.35  #27
| 54>   H  13.67  10.73  12.85  #28
| 55>   O  11.97  17.56  11.93  #29
| 56>   H  12.39  17.01  11.28  #30
| 57>   H  11.28  16.98  12.2  #31
| 58>   O  12.93  8.61  8.96  #32
| 59>   H  12.06  8.69  9.34  #33
| 60>   H  12.99  9.4  8.33  #34
| 61>   O  9.3  12.2  7.83  #35
| 62>   H  9.24  12.86  7.09  #36
| 63>   H  9.98  12.67  8.35  #37
| 64>   O  11.35  20.51  13.39  #38
| 65>   H  11.68  19.7  13.02  #39
| 66>   H  12.08  21.15  13.49  #40
| 67>   O  6.98  4.91  14.67  #41
| 68>   H  6.26  4.38  14.09  #42
| 69>   H  6.99  5.82  14.27  #43
| 70>   O  7.82  9.17  14.13  #44
| 71>   H  8.67  9.14  14.63  #45
| 72>   H  7.17  9.23  14.8  #46
| 73>   O  12.68  19.77  10.7  #47
| 74>   H  12.26  20.62  10.69  #48
| 75>   H  12.05  19  10.75  #49
| 76>   O  9.91  7.9  8.62  #50
| 77>   H  9.8  6.94  8.53  #51
| 78>   H  10.12  8  9.52  #52
| 79>   O  13.34  13.71  14.78  #53
| 80>   H  13.61  13.78  15.7  #54
| 81>   H  13.2  12.75  14.58  #55
| 82>   O  14.67  9.57  11.05  #56
| 83>   H  14.91  10.41  10.6  #57
| 84>   H  14.3  8.97  10.44  #58
| 85>   O  11.55  7.7  5.89  #59
| 86>   H  11.94  6.75  5.9  #60
| 87>   H  11.69  8.07  6.79  #61
| 88>   O  15.4  7.48  8.03  #62
| 89>   H  14.54  7.68  8.47  #63
| 90>   H  15.98  8.25  8.17  #64
| 91>   O  14.52  16.82  13.71  #65
| 92>   H  13.98  16.93  14.49  #66
| 93>   H  13.88  17.1  12.99  #67
| 94>   O  10.53  6.27  12.42  #68
| 95>   H  9.53  6.45  12.4  #69
| 96>   H  10.81  6.35  13.32  #70
| 97>   O  15.51  12.23  10.18  #71
| 98>   H  15.24  12.96  10.77  #72
| 99>   H  16.1  12.62  9.55  #73
|100>   O  9.36  16.55  12.93  #74
|101>   H  9.35  16.39  11.96  #75
|102>   H  9.49  15.69  13.41  #76
|103>   O  13.51  5.23  11.49  #77
|104>   H  12.89  5.98  11.54  #78
|105>   H  14.26  5.57  10.93  #79
|106>   O  7.7  14.16  9.25  #80
|107>   H  6.96  14.6  8.83  #81
|108>   H  7.97  13.36  8.8  #82
|109>   O  12.3  9.66  15.56  #83
|110>   H  11.35  9.69  15.82  #84
|111>   H  12.73  9.64  16.41  #85
|112>   O  9.98  16.28  10.11  #86
|113>   H  10.45  16.47  9.29  #87
|114>   H  9.56  15.48  9.75  #88
|115>   O  13.72  12.71  7.83  #89
|116>   H  14.04  12.74  8.75  #90
|117>   H  14.42  13.05  7.32  #91
|118>   O  6.98  7.14  9.68  #92
|119>   H  6.88  7.87  9.06  #93
|120>   H  6.14  6.78  9.85  #94
|121>   O  6.21  10.69  12.12  #95
|122>   H  5.36  10.79  12.54  #96
|123>   H  6.85  10.26  12.74  #97
|124>   O  16.33  12.27  13.79  #98
|125>   H  15.44  12.22  13.39  #99
|126>   H  16.3  13.13  14.3  #100
|127>   O  13.6  16.4  9.65  #101
|128>   H  14.4  16.81  9.25  #102
|129>   H  13.11  16.14  8.87  #103
|130>   O  6.91  13.53  15.18  #104
|131>   H  7.25  13.87  16.04  #105
|132>   H  7.7  13.58  14.63  #106
|133>   O  5.37  15.38  12.97  #107
|134>   H  5.74  14.59  12.54  #108
|135>   H  4.37  15.3  12.93  #109
|136>   O  12.09  14.78  7.49  #110
|137>   H  12.78  14.06  7.44  #111
|138>   H  11.37  14.58  6.9  #112
|139>   O  14.68  14.69  11.66  #113
|140>   H  14.26  15.38  11.09  #114
|141>   H  14.57  14.93  12.59  #115
|142>   Q  0.6645  9.46$  10.61$  16.75$
|143>   Q  0.6645  9.44$  9.22$  17.09$
|144>   Q  -1.3290  9.64$  9.83$  16.58$
|145>   Q  0.6645  0.81$  13.08$  14.63$
|146>   Q  0.6645  2.19$  13.07$  15.3$
|147>   Q  -1.3290  1.61$  13.28$  14.74$
|148>   Q  0.6645  4.97$  9.02$  15.78$
|149>   Q  0.6645  5.29$  10.42$  15.98$
|150>   Q  -1.3290  5.46$  9.64$  16.05$
|151>   Q  0.6645  9.79$  15.02$  20.86$
|152>   Q  0.6645  10.4$  14.49$  22.23$
|153>   Q  -1.3290  9.81$  14.58$  21.6$
|154>   Q  0.6645  14.01$  1.54$  9.81$
|155>   Q  0.6645  15.25$  2.38$  9.23$
|156>   Q  -1.3290  14.85$  1.79$  9.71$
|157>   Q  0.6645  4.45$  13.22$  8.93$
|158>   Q  0.6645  5.12$  11.73$  8.89$
|159>   Q  -1.3290  4.69$  12.42$  8.6$
|160>   Q  0.6645  15.97$  14$  3.77$
|161>   Q  0.6645  15.14$  15.01$  4.47$
|162>   Q  -1.3290  15.52$  14.28$  4.41$
|163>   Q  0.6645  7.51$  16.68$  6.8$
|164>   Q  0.6645  8.47$  17.88$  6.52$
|165>   Q  -1.3290  8.25$  17.1$  6.79$
|166>   Q  0.6645  13.47$  8.89$  20.56$
|167>   Q  0.6645  13.79$  10.36$  20.38$
|168>   Q  -1.3290  13.9$  9.54$  20.27$
|169>   Q  0.6645  14.28$  13.76$  2.95$
|170>   Q  0.6645  14.72$  13.3$  1.47$
|171>   Q  -1.3290  14.29$  13.27$  2.21$
|172>   Q  0.6645  13.76$  19.45$  15.28$
|173>   Q  0.6645  14.5$  20.7$  14.72$
|174>   Q  -1.3290  14.42$  19.88$  14.96$
|175>   Q  0.6645  9.1$  17.68$  2.54$
|176>   Q  0.6645  9.23$  16.44$  3.48$
|177>   Q  -1.3290  9.27$  17.27$  3.27$
|178>   Q  0.6645  18.61$  8.83$  16.65$
|179>   Q  0.6645  19.42$  10.15$  16.84$
|180>   Q  -1.3290  18.76$  9.66$  16.55$
|181>   Q  0.6645  16.2$  19.38$  4.43$
|182>   Q  0.6645  16.85$  17.95$  4.32$
|183>   Q  -1.3290  16.61$  18.75$  4.04$
|184>   Q  0.6645  18.18$  14.38$  10.21$
|185>   Q  0.6645  18.3$  12.88$  10.57$
|186>   Q  -1.3290  18.37$  13.55$  10.05$
|187>   Q  0.6645  11.56$  20.74$  2.05$
|188>   Q  0.6645  12.17$  19.89$  3.29$
|189>   Q  -1.3290  11.93$  20.08$  2.47$
|190>   Q  0.6645  8.57$  4.83$  7.64$
|191>   Q  0.6645  7.99$  5.68$  8.76$
|192>   Q  -1.3290  8.6$  5.3$  8.35$
|193>   Q  0.6645  4.11$  10.53$  5.62$
|194>   Q  0.6645  5.6$  10.96$  5.28$
|195>   Q  -1.3290  4.92$  10.43$  5.31$
|196>   Q  0.6645  14.12$  8.54$  18.33$
|197>   Q  0.6645  14.84$  9.15$  16.99$
|198>   Q  -1.3290  14.29$  8.65$  17.47$
|199>   Q  0.6645  12.49$  20.41$  7.6$
|200>   Q  0.6645  12.03$  21.86$  7.7$
|201>   Q  -1.3290  11.95$  21.03$  7.55$
|202>   Q  0.6645  9.51$  17.09$  16.43$
|203>   Q  0.6645  10.03$  16.75$  17.78$
|204>   Q  -1.3290  9.71$  16.57$  17.04$
|205>   Q  0.6645  18.58$  5.22$  8.27$
|206>   Q  0.6645  17.58$  4.09$  8.07$
|207>   Q  -1.3290  18.33$  4.47$  7.99$
|208>   Q  0.6645  16.88$  10.02$  16.08$
|209>   Q  0.6645  15.93$  10.82$  15.12$
|210>   Q  -1.3290  16.12$  10.32$  15.79$
|211>   Q  0.6645  10.17$  14.35$  3.03$
|212>   Q  0.6645  8.63$  14.36$  3.32$
|213>   Q  -1.3290  9.46$  14.57$  3.46$
|214>   Q  0.6645  8.12$  20.79$  12.65$
|215>   Q  0.6645  9.7$  20.82$  12.58$
|216>   Q  -1.3290  8.9$  20.9$  12.28$
|217>   Q  0.6645  3.19$  16.78$  5.7$
|218>   Q  0.6645  3.56$  17.92$  6.57$
|219>   Q  -1.3290  3.56$  17.12$  6.36$
|220>   Q  0.6645  20.15$  17.87$  9.72$
|221>   Q  0.6645  19.04$  17.26$  10.64$
|222>   Q  -1.3290  19.39$  17.55$  9.94$
|223>   Q  0.6645  5.55$  5.62$  3.28$
|224>   Q  0.6645  4.85$  5.87$  4.66$
|225>   Q  -1.3290  5.49$  5.67$  4.14$
|226>   Q  0.6645  16.51$  15.36$  11.36$
|227>   Q  0.6645  17.65$  16.08$  11.93$
|228>   Q  -1.3290  17.3$  15.64$  11.36$
|229>   Q  0.6645  15.93$  21.86$  9.79$
|230>   Q  0.6645  15.54$  20.69$  10.74$
|231>   Q  -1.3290  15.94$  21.1$  10.09$
|232>   Q  0.6645  8.32$  3.3$  12.15$
|233>   Q  0.6645  7.73$  2.89$  10.78$
|234>   Q  -1.3290  7.76$  2.93$  11.64$
|235>   Q  0.6645  22$  11.64$  13.1$
|236>   Q  0.6645  21.18$  12.9$  12.9$
|237>   Q  -1.3290  21.44$  12.22$  13.31$
|238>   Q  0.6645  9.16$  20.8$  10.16$
|239>   Q  0.6645  10.28$  20.9$  9.04$
|240>   Q  -1.3290  9.56$  21.12$  9.46$
|241>   Q  0.6645  9.42$  7.53$  18.46$
|242>   Q  0.6645  8.13$  6.91$  17.87$
|243>   Q  -1.3290  8.96$  7.09$  17.87$
|244>   Q  0.6645  13.08$  0.74$  15.03$
|245>   Q  0.6645  13.56$  1.35$  13.68$
|246>   Q  -1.3290  13.36$  0.74$  14.22$
|247>   Q  0.6645  18.94$  9.14$  14.4$
|248>   Q  0.6645  18.93$  7.6$  14$
|249>   Q  -1.3290  19.24$  8.41$  14.03$
|250>   Q  0.6645  7.84$  11.1$  4.22$
|251>   Q  0.6645  8.27$  11$  5.73$
|252>   Q  -1.3290  7.84$  11.28$  5.08$
|253>   Q  0.6645  10.47$  0.42$  11.06$
|254>   Q  0.6645  10.83$  1.67$  11.81$
|255>   Q  -1.3290  10.96$  1.05$  11.28$
|256>   Q  0.6645  12.22$  20.71$  5.48$
|257>   Q  0.6645  12.57$  19.3$  5.16$
|258>   Q  -1.3290  12.57$  20.1$  5.05$
|259>   Q  0.6645  18.45$  5.32$  14.13$
|260>   Q  0.6645  17.05$  5.94$  13.7$
|261>   Q  -1.3290  17.86$  5.92$  14.05$
|262>   Q  0.6645  16.42$  8.95$  11.32$
|263>   Q  0.6645  17.83$  9.8$  11.58$
|264>   Q  -1.3290  17.3$  9.1$  11.37$
|265>   Q  0.6645  6.06$  15.59$  18.47$
|266>   Q  0.6645  5.01$  16.74$  18.1$
|267>   Q  -1.3290  5.51$  16.01$  17.96$
|268>   Q  0.6645  19.52$  7.17$  8.78$
|269>   Q  0.6645  18.26$  7.91$  8.54$
|270>   Q  -1.3290  18.79$  7.29$  8.43$
|271>   Q  0.6645  7.66$  2.3$  7.94$
|272>   Q  0.6645  8.33$  1.31$  8.85$
|273>   Q  -1.3290  7.72$  1.86$  8.62$
|274>   Q  0.6645  10.22$  17.63$  7.49$
|275>   Q  0.6645  11.69$  18.28$  7.66$
|276>   Q  -1.3290  11.02$  17.71$  7.79$
|277>   Q  0.6645  15.22$  3.35$  12.97$
|278>   Q  0.6645  15.13$  2.33$  11.74$
|279>   Q  -1.3290  15.37$  2.62$  12.53$
|280>   Q  0.6645  6.89$  7.11$  20.74$
|281>   Q  0.6645  6.14$  7.25$  19.51$
|282>   Q  -1.3290  6.23$  7.37$  20.32$
|283>   Q  0.6645  4.28$  14.44$  4$
|284>   Q  0.6645  4.4$  13.69$  5.13$
|285>   Q  -1.3290  4.01$  13.88$  4.44$
|286>   Q  0.6645  11.67$  1.4$  9.53$
|287>   Q  0.6645  11.83$  2.37$  8.45$
|288>   Q  -1.3290  11.97$  1.66$  8.81$
|289>   Q  0.6645  2.99$  16.03$  15.48$
|290>   Q  0.6645  1.98$  16.97$  14.53$
|291>   Q  -1.3290  2.27$  16.48$  15.24$
|292>   Q  0.6645  9.07$  4.36$  2.59$
|293>   Q  0.6645  9.33$  5.09$  3.94$
|294>   Q  -1.3290  9.51$  4.64$  3.28$
|295>   Q  0.6645  7.6$  18.38$  9.26$
|296>   Q  0.6645  8.79$  17.71$  9.9$
|297>   Q  -1.3290  8.13$  18.24$  9.89$
|298>   Q  0.6645  17.38$  9.63$  9.62$
|299>   Q  0.6645  17.91$  10.38$  8.33$
|300>   Q  -1.3290  17.44$  9.79$  8.78$
|301>   Q  0.6645  8.47$  9.39$  19.42$
|302>   Q  0.6645  7.76$  10.66$  19.61$
|303>   Q  -1.3290  8.08$  10.05$  19.17$
|304>   Q  0.6645  4.45$  7.49$  8.73$
|305>   Q  0.6645  4.78$  8.9$  9.46$
|306>   Q  -1.3290  4.39$  8.12$  9.32$
|307>   Q  0.6645  11.46$  11.46$  -0.41$
|308>   Q  0.6645  10.35$  11.17$  0.59$
|309>   Q  -1.3290  11.13$  11.28$  0.34$
|310>   Q  0.6645  4.18$  18.77$  11.01$
|311>   Q  0.6645  4.08$  20.36$  11.01$
|312>   Q  -1.3290  3.92$  19.56$  10.75$
|313>   Q  0.6645  11.8$  13.63$  17.6$
|314>   Q  0.6645  13.02$  14.51$  18.05$
|315>   Q  -1.3290  12.22$  14.18$  18.09$
|316>   Q  0.6645  14.81$  5.52$  14.37$
|317>   Q  0.6645  14.38$  4.99$  12.99$
|318>   Q  -1.3290  14.84$  5$  13.7$
|319>   Q  0.6645  12.96$  17.86$  17.47$
|320>   Q  0.6645  12.26$  16.51$  17.19$
|321>   Q  -1.3290  12.85$  17.11$  17.08$
|322>   Q  0.6645  2.68$  6.18$  8.11$
|323>   Q  0.6645  3.53$  4.9$  7.84$
|324>   Q  -1.3290  3.37$  5.73$  7.8$
|325>   Q  0.6645  16.09$  21.24$  6.02$
|326>   Q  0.6645  15.04$  20.2$  6.37$
|327>   Q  -1.3290  15.63$  20.58$  5.88$
|328>   Q  0.6645  14.18$  18.26$  7.39$
|329>   Q  0.6645  14.11$  19.2$  8.68$
|330>   Q  -1.3290  13.95$  18.93$  7.87$
|331>   Q  0.6645  12.25$  14.07$  1.67$
|332>   Q  0.6645  11.71$  15.44$  1.55$
|333>   Q  -1.3290  11.66$  14.65$  1.77$
|334>   Q  0.6645  3.58$  5.56$  16.24$
|335>   Q  0.6645  2.15$  5.88$  16.78$
|336>   Q  -1.3290  2.77$  5.86$  16.22$
|337>   Q  0.6645  4.59$  4.73$  11.42$
|338>   Q  0.6645  6.15$  4.28$  11.73$
|339>   Q  -1.3290  5.45$  4.52$  11.24$
|340>   Q  0.6645  15.05$  19.41$  13.12$
|341>   Q  0.6645  13.92$  19.54$  11.93$
|342>   Q  -1.3290  14.71$  19.4$  12.3$
|343>   Q  0.6645  16.79$  6.77$  5.93$
|344>   Q  0.6645  18.16$  6.85$  5.24$
|345>   Q  -1.3290  17.36$  7.11$  5.41$
|346>   Q  0.6645  6.52$  16.22$  3.58$
|347>   Q  0.6645  5.26$  16.9$  4.08$
|348>   Q  -1.3290  6.07$  16.81$  4$
|349>   Q  0.6645  8.84$  17.65$  14.35$
|350>   Q  0.6645  7.73$  17.66$  15.24$
|351>   Q  -1.3290  8.46$  17.93$  15.01$
|352>   Q  0.6645  11.5$  14.42$  15.01$
|353>   Q  0.6645  10.31$  15.06$  15.66$
|354>   Q  -1.3290  10.68$  14.53$  15.15$
|355>   Q  0.6645  7.77$  10.4$  0.52$
|356>   Q  0.6645  8.68$  9.43$  1.52$
|357>   Q  -1.3290  8.34$  10.17$  1.16$
|358>   Q  0.6645  8.7$  9.02$  7.65$
|359>   Q  0.6645  7.4$  8.94$  6.77$
|360>   Q  -1.3290  7.88$  9.16$  7.43$
|361>   Q  0.6645  7.86$  13.72$  18.83$
|362>   Q  0.6645  8.34$  14.9$  17.89$
|363>   Q  -1.3290  8.05$  14.11$  18.07$
|364>   Q  0.6645  13.41$  4.66$  18.79$
|365>   Q  0.6645  14.25$  4.01$  17.67$
|366>   Q  -1.3290  13.6$  4.44$  18.01$
|367>   Q  0.6645  5.8$  8.71$  5.4$
|368>   Q  0.6645  6.38$  7.34$  5$
|369>   Q  -1.3290  6.37$  8.08$  5.37$
|370>   Q  0.6645  16.76$  5.11$  4.03$
|371>   Q  0.6645  15.32$  5.79$  3.86$
|372>   Q  -1.3290  15.91$  5.18$  3.84$
|373>   Q  0.6645  11.94$  16.75$  5.61$
|374>   Q  0.6645  11.1$  17.41$  4.55$
|375>   Q  -1.3290  11.81$  17.28$  4.98$
|376>   Q  0.6645  18.17$  16.36$  5.96$
|377>   Q  0.6645  17.46$  15.47$  4.89$
|378>   Q  -1.3290  17.71$  16.2$  5.23$
|379>   Q  0.6645  5.16$  14.34$  15.26$
|380>   Q  0.6645  4.62$  14.8$  16.61$
|381>   Q  -1.3290  4.55$  14.46$  15.83$
|382>   Q  0.6645  15.85$  9.7$  19.99$
|383>   Q  0.6645  16.77$  10.31$  18.95$
|384>   Q  -1.3290  16.58$  9.92$  19.67$
|385>   Q  0.6645  15.15$  5.98$  17.98$
|386>   Q  0.6645  15.48$  6.51$  19.5$
|387>   Q  -1.3290  15.62$  6.17$  18.69$
|388>   Q  0.6645  8.47$  -0.02$  16.04$
|389>   Q  0.6645  7.24$  0.66$  16.8$
|390>   Q  -1.3290  7.85$  0.55$  16.17$
|391>   Q  0.6645  9.26$  19.84$  15.28$
|392>   Q  0.6645  10.42$  20.81$  14.83$
|393>   Q  -1.3290  9.81$  20.51$  15.36$
|394>   Q  0.6645  17.95$  18.07$  6.91$
|395>   Q  0.6645  17.46$  19.48$  6.47$
|396>   Q  -1.3290  17.78$  18.9$  7.01$
|397>   Q  0.6645  11.3$  15.53$  19.2$
|398>   Q  0.6645  11.74$  16.86$  19.98$
|399>   Q  -1.3290  11.2$  16.2$  19.73$
|400>   Q  0.6645  6.46$  17.68$  11$
|401>   Q  0.6645  5.59$  16.63$  11.68$
|402>   Q  -1.3290  5.74$  17.33$  11.26$
|403>   Q  0.6645  12.27$  21.11$  17.26$
|404>   Q  0.6645  11.02$  20.37$  16.79$
|405>   Q  -1.3290  11.66$  20.51$  17.3$
|406>   Q  0.6645  8.81$  2.25$  15.75$
|407>   Q  0.6645  8.34$  3.52$  15.11$
|408>   Q  -1.3290  8.91$  2.95$  15.33$
|409>   Q  0.6645  13.86$  5.81$  16.18$
|410>   Q  0.6645  14.45$  7.29$  16.29$
|411>   Q  -1.3290  14.35$  6.51$  15.98$
|412>   Q  0.6645  4.27$  12.8$  16.28$
|413>   Q  0.6645  3.87$  11.63$  15.31$
|414>   Q  -1.3290  3.97$  12.02$  16.07$
|415>   Q  0.6645  11.15$  4.96$  20.2$
|416>   Q  0.6645  10.21$  5.43$  19.13$
|417>   Q  -1.3290  10.52$  5.44$  19.87$
|418>   Q  0.6645  1.08$  7.74$  8.04$
|419>   Q  0.6645  2.42$  8.05$  8.88$
|420>   Q  -1.3290  1.6$  7.77$  8.73$
|421>   Q  0.6645  5.34$  16.43$  9.04$
|422>   Q  0.6645  5.16$  16.4$  7.7$
|423>   Q  -1.3290  5.6$  16.29$  8.33$
|424>   Q  0.6645  10.35$  3.28$  13.37$
|425>   Q  0.6645  10.52$  4.39$  12.36$
|426>   Q  -1.3290  10.39$  3.61$  12.58$
|427>   Q  0.6645  12.9$  1.41$  17.09$
|428>   Q  0.6645  14.19$  0.5$  17.02$
|429>   Q  -1.3290  13.36$  0.72$  16.92$
|430>   Q  0.6645  13.5$  9.57$  4.16$
|431>   Q  0.6645  12.98$  8.32$  5.04$
|432>   Q  -1.3290  13.57$  8.86$  4.68$
|433>   Q  0.6645  12.73$  17.59$  0.8$
|434>   Q  0.6645  11.55$  18.35$  1.34$
|435>   Q  -1.3290  11.89$  17.72$  0.91$
|436>   Q  0.6645  14.83$  15.25$  17.29$
|437>   Q  0.6645  15.17$  13.87$  17.84$
|438>   Q  -1.3290  14.69$  14.43$  17.45$
|439>   Q  0.6645  4.12$  19.56$  8.55$
|440>   Q  0.6645  5.18$  19.57$  7.57$
|441>   Q  -1.3290  4.38$  19.5$  7.76$
|442>   Q  0.6645  17.17$  16.41$  8.73$
|443>   Q  0.6645  16.91$  15.24$  7.75$
|444>   Q  -1.3290  17.14$  16.01$  7.98$
|445>   Q  0.6645  7.66$  19.74$  6.38$
|446>   Q  0.6645  7.76$  20.45$  7.73$
|447>   Q  -1.3290  7.35$  20.02$  7.13$
|448>   Q  0.6645  19.14$  11.63$  12.31$
|449>   Q  0.6645  17.59$  11.95$  12.4$
|450>   Q  -1.3290  18.32$  11.67$  12.05$
|451>   Q  0.6645  5.37$  4.33$  17.47$
|452>   Q  0.6645  5.86$  4.8$  16.14$
|453>   Q  -1.3290  5.29$  4.65$  16.71$
|454>   Q  0.6645  16.44$  18.79$  9.22$
|455>   Q  0.6645  15.82$  18.3$  10.51$
|456>   Q  -1.3290  16.07$  18.24$  9.71$
|457>   Q  0.6645  9.72$  7.55$  2.76$
|458>   Q  0.6645  10.56$  7.76$  1.53$
|459>   Q  -1.3290  9.85$  7.77$  1.98$
|460>   Q  0.6645  18.13$  12.09$  3.81$
|461>   Q  0.6645  17.05$  11.01$  3.51$
|462>   Q  -1.3290  17.49$  11.71$  3.36$
|463>   Q  0.6645  12.95$  12.32$  19.59$
|464>   Q  0.6645  14.45$  12.27$  19.14$
|465>   Q  -1.3290  13.8$  12.23$  19.68$
|466>   Q  0.6645  10.31$  12.71$  16$
|467>   Q  0.6645  9.36$  12.9$  17.31$
|468>   Q  -1.3290  10.03$  12.62$  16.87$
|469>   Q  0.6645  4.95$  3$  10.07$
|470>   Q  0.6645  5.71$  2$  9.22$
|471>   Q  -1.3290  5.03$  2.32$  9.55$
|472>   Q  0.6645  17.44$  6.82$  17.23$
|473>   Q  0.6645  18$  6.47$  15.84$
|474>   Q  -1.3290  18.03$  6.65$  16.67$
|475>   Q  0.6645  10.1$  2.15$  18.39$
|476>   Q  0.6645  10.07$  2.55$  19.93$
|477>   Q  -1.3290  9.9$  2.07$  19.25$
|478>   Q  0.6645  11.66$  4.74$  9.25$
|479>   Q  0.6645  10.36$  4.73$  8.47$
|480>   Q  -1.3290  11.15$  4.47$  8.69$
|481>   Q  0.6645  15.54$  16.56$  7.16$
|482>   Q  0.6645  14.81$  16.84$  5.7$
|483>   Q  -1.3290  14.88$  16.66$  6.57$
|484>   Q  0.6645  15.94$  6.09$  9.24$
|485>   Q  0.6645  16.61$  5.19$  10.39$
|486>   Q  -1.3290  15.98$  5.64$  9.98$
|487>   Q  0.6645  16.88$  8.85$  4.81$
|488>   Q  0.6645  15.5$  9.57$  4.75$
|489>   Q  -1.3290  16.36$  9.55$  4.7$
|490>   Q  0.6645  5.44$  2.33$  13.42$
|491>   Q  0.6645  4.34$  3.41$  13.24$
|492>   Q  -1.3290  5.12$  3.12$  13.48$
|493>   Q  0.6645  6.27$  10.33$  10.32$
|494>   Q  0.6645  6.68$  10$  8.84$
|495>   Q  -1.3290  6.14$  10.16$  9.49$
|496>   Q  0.6645  20.95$  11.69$  9.65$
|497>   Q  0.6645  19.88$  12.71$  9.21$
|498>   Q  -1.3290  20.65$  12.32$  9.21$
|499>   Q  0.6645  17.23$  12.78$  7.17$
|500>   Q  0.6645  16.59$  13.67$  6.05$
|501>   Q  -1.3290  16.7$  13.37$  6.86$
|502>   Q  0.6645  5.66$  6.62$  17.17$
|503>   Q  0.6645  6.12$  8.1$  17.21$
|504>   Q  -1.3290  6.18$  7.24$  17.37$
|505>   Q  0.6645  17.9$  15.6$  14.23$
|506>   Q  0.6645  18.59$  14.42$  14.92$
|507>   Q  -1.3290  17.94$  14.86$  14.66$
|508>   Q  0.6645  16.61$  17.15$  16.71$
|509>   Q  0.6645  16.9$  15.75$  16.2$
|510>   Q  -1.3290  16.69$  16.31$  16.78$
|511>   Q  0.6645  5.38$  12.58$  6.88$
|512>   Q  0.6645  6.49$  12.63$  5.81$
|513>   Q  -1.3290  5.75$  12.83$  6.17$
|514>   Q  0.6645  19.34$  16.49$  7.74$
|515>   Q  0.6645  20.48$  15.69$  7.01$
|516>   Q  -1.3290  19.97$  16.37$  7.15$
|517>   Q  0.6645  3.42$  14.37$  10.91$
|518>   Q  0.6645  2.78$  15.09$  9.75$
|519>   Q  -1.3290  3.3$  14.53$  10.1$
|520>   Q  0.6645  13.36$  16.79$  3.99$
|521>   Q  0.6645  14.23$  16.76$  2.83$
|522>   Q  -1.3290  14.01$  16.53$  3.59$
|523>   Q  0.6645  4.47$  20.02$  13.94$
|524>   Q  0.6645  5.12$  18.87$  14.71$
|525>   Q  -1.3290  4.51$  19.39$  14.52$
|526>   Q  0.6645  3.35$  7.63$  11.09$
|527>   Q  0.6645  2.17$  8.36$  11.78$
|528>   Q  -1.3290  2.74$  7.74$  11.7$
|529>   Q  0.6645  2.23$  14.64$  13.24$
|530>   Q  0.6645  2.26$  15.98$  12.52$
|531>   Q  -1.3290  2.39$  15.14$  12.6$
|532>   Q  0.6645  4.96$  11.45$  18.25$
|533>   Q  0.6645  5.69$  10.2$  18.36$
|534>   Q  -1.3290  5.23$  10.79$  18.65$
|535>   Q  0.6645  18.23$  10.53$  6.04$
|536>   Q  0.6645  19.54$  11.13$  6.52$
|537>   Q  -1.3290  18.71$  11.03$  6.51$
|538>   Q  0.6645  15.38$  3.74$  7.31$
|539>   Q  0.6645  15.4$  4.35$  8.73$
|540>   Q  -1.3290  15.62$  3.8$  8.13$
|541>   Q  0.6645  2.26$  10.86$  6.55$
|542>   Q  0.6645  2.17$  11.9$  5.36$
|543>   Q  -1.3290  2.21$  11.14$  5.75$
|544>   Q  0.6645  16.56$  19.65$  17.32$
|545>   Q  0.6645  16.03$  19.54$  16.05$
|546>   Q  -1.3290  16.61$  19.35$  16.57$
|547>   Q  0.6645  7.18$  14.79$  1.91$
|548>   Q  0.6645  6.21$  13.83$  2.66$
|549>   Q  -1.3290  6.83$  14.42$  2.57$
|550>   Q  0.6645  8.41$  13.22$  20.79$
|551>   Q  0.6645  6.96$  13.07$  20.42$
|552>   Q  -1.3290  7.79$  12.87$  20.36$
|553>   Q  0.6645  9.44$  20.4$  4.97$
|554>   Q  0.6645  9.1$  18.93$  4.54$
|555>   Q  -1.3290  9.08$  19.63$  5$
|556>   Q  0.6645  1.03$  9.39$  13.14$
|557>   Q  0.6645  0.73$  10.22$  11.84$
|558>   Q  -1.3290  1.19$  9.97$  12.52$
|559>   Q  0.6645  7.05$  1.44$  12.57$
|560>   Q  0.6645  7.22$  0.81$  14.01$
|561>   Q  -1.3290  6.84$  0.93$  13.24$
|562>   Q  0.6645  3.01$  11.18$  8.7$
|563>   Q  0.6645  1.59$  11.45$  9.2$
|564>   Q  -1.3290  2.17$  11.09$  8.69$
|565>   Q  0.6645  16.31$  11.9$  17.16$
|566>   Q  0.6645  17.02$  12.66$  18.28$
|567>   Q  -1.3290  16.39$  12.19$  17.93$
|568>   Q  0.6645  17.54$  0.49$  13.83$
|569>   Q  0.6645  16.03$  0.75$  13.54$
|570>   Q  -1.3290  16.71$  0.31$  13.78$
|571>   Q  0.6645  6.55$  9.37$  3.41$
|572>   Q  0.6645  7.19$  10.24$  2.17$
|573>   Q  -1.3290  6.59$  9.94$  2.77$
|574>   Q  0.6645  5.5$  11.53$  2.57$
|575>   Q  0.6645  4.58$  12.48$  3.14$
|576>   Q  -1.3290  4.97$  12.17$  2.52$
|577>   Q  0.6645  5.72$  16.54$  16.06$
|578>   Q  0.6645  5.56$  16.59$  14.46$
|579>   Q  -1.3290  5.83$  16.85$  15.26$
|580>   Q  0.6645  8.6$  7.08$  5.08$
|581>   Q  0.6645  10.2$  7.26$  5.06$
|582>   Q  -1.3290  9.42$  7.01$  4.79$
|583>   Q  0.6645  3.53$  7.64$  13.54$
|584>   Q  0.6645  3.19$  7.46$  14.95$
|585>   Q  -1.3290  3.58$  7.82$  14.34$
|586>   Q  0.6645  11.94$  4.92$  7.02$
|587>   Q  0.6645  12.74$  4.41$  5.76$
|588>   Q  -1.3290  12.32$  4.99$  6.24$
|589>   Q  0.6645  19.1$  8.11$  11.18$
|590>   Q  0.6645  20.43$  7.79$  11.73$
|591>   Q  -1.3290  19.94$  8.06$  11.15$
|592>   Q  0.6645  12.26$  10.43$  2.22$
|593>   Q  0.6645  13.19$  11.47$  2.54$
|594>   Q  -1.3290  12.95$  10.7$  2.55$
|595>   Q  0.6645  3.18$  10.96$  13.08$
|596>   Q  0.6645  3.5$  9.87$  14.07$
|597>   Q  -1.3290  3.65$  10.63$  13.71$
|598>   Q  0.6645  2.3$  4.14$  12.09$
|599>   Q  0.6645  2.55$  5.61$  12.11$
|600>   Q  -1.3290  2.76$  4.81$  12.18$
|601>   Q  0.6645  20.7$  16.61$  13.34$
|602>   Q  0.6645  20.89$  15.69$  12.1$
|603>   Q  -1.3290  20.82$  16.42$  12.52$
|604>   Q  0.6645  17.23$  3.48$  11.78$
|605>   Q  0.6645  18.45$  3.52$  10.83$
|606>   Q  -1.3290  17.75$  3.81$  11.21$
|607>   Q  0.6645  10.23$  11.8$  19.69$
|608>   Q  0.6645  10.99$  11.54$  18.49$
|609>   Q  -1.3290  10.89$  11.53$  19.29$
|610>   Q  0.6645  10.84$  2.96$  4.03$
|611>   Q  0.6645  10.35$  1.64$  4.52$
|612>   Q  -1.3290  10.92$  2.26$  4.46$
|613>   Q  0.6645  11.59$  7.57$  15.22$
|614>   Q  0.6645  10.41$  6.78$  15.87$
|615>   Q  -1.3290  10.9$  7.08$  15.22$
|616>   Q  0.6645  15.11$  3.76$  4.9$
|617>   Q  0.6645  14.27$  2.58$  5.26$
|618>   Q  -1.3290  14.77$  3.25$  5.45$
|619>   Q  0.6645  19.4$  14.5$  4.69$
|620>   Q  0.6645  18.97$  13.22$  5.5$
|621>   Q  -1.3290  18.95$  13.79$  4.88$
|622>   Q  0.6645  10.61$  9.48$  19.73$
|623>   Q  0.6645  10.87$  8.11$  20.3$
|624>   Q  -1.3290  10.48$  8.65$  19.82$
|625>   Q  0.6645  13.64$  7.47$  3.46$
|626>   Q  0.6645  14.58$  7.31$  2.3$
|627>   Q  -1.3290  13.96$  7.04$  2.82$
|628>   Q  0.6645  9.28$  15.36$  6.54$
|629>   Q  0.6645  9.52$  14.52$  5.26$
|630>   Q  -1.3290  9.54$  14.68$  6.09$
|631>   Q  0.6645  17.5$  20.67$  13.01$
|632>   Q  0.6645  18.31$  19.94$  11.82$
|633>   Q  -1.3290  18.01$  20.08$  12.64$
|634>   Q  0.6645  17.61$  18.13$  13.28$
|635>   Q  0.6645  16.5$  17.1$  13.54$
|636>   Q  -1.3290  17.29$  17.39$  13.44$
|637>   Q  0.6645  10.86$  2.96$  16.37$
|638>   Q  0.6645  11.97$  3.46$  17.38$
|639>   Q  -1.3290  11.39$  2.92$  17.06$
|640>   Q  0.6645  6.91$  3.93$  5.71$
|641>   Q  0.6645  8.33$  3.32$  5.43$
|642>   Q  -1.3290  7.72$  3.66$  5.89$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.380000   13.270000   10.880000
  H     12.470000   13.230000   10.680000
  H     11.350000   14.220000   11.410000
  C     10.820000   12.140000   11.760000
  H     11.340000   12.180000   12.740000
  H      9.800000   12.440000   11.860000
  C     10.870000   10.840000   11.010000
  H     11.870000   10.680000   10.700000
  H     10.240000   10.880000   10.150000
  C     10.540000    9.630000   11.830000
  H      9.450000    9.730000   11.950000
  H     11.090000    9.580000   12.790000
  O     10.800000    8.480000   11.050000
  H     10.890000    7.660000   11.550000
  O     10.700000   13.550000    9.600000
  H     11.180000   14.260000    9.140000
  O      7.140000   13.370000   12.130000
  H      7.330000   13.710000   11.290000
  H      6.820000   12.490000   11.950000
  O      8.060000    7.060000   12.230000
  H      7.780000    7.650000   12.920000
  H      7.630000    7.220000   11.380000
  O     12.190000   10.500000    7.360000
  H     11.270000   10.680000    7.380000
  H     12.670000   11.340000    7.340000
  O     13.590000   11.170000   13.700000
  H     13.110000   10.620000   14.350000
  H     13.670000   10.730000   12.850000
  O     11.970000   17.560000   11.930000
  H     12.390000   17.010000   11.280000
  H     11.280000   16.980000   12.200000
  O     12.930000    8.610000    8.960000
  H     12.060000    8.690000    9.340000
  H     12.990000    9.400000    8.330000
  O      9.300000   12.200000    7.830000
  H      9.240000   12.860000    7.090000
  H      9.980000   12.670000    8.350000
  O     11.350000   20.510000   13.390000
  H     11.680000   19.700000   13.020000
  H     12.080000   21.150000   13.490000
  O      6.980000    4.910000   14.670000
  H      6.260000    4.380000   14.090000
  H      6.990000    5.820000   14.270000
  O      7.820000    9.170000   14.130000
  H      8.670000    9.140000   14.630000
  H      7.170000    9.230000   14.800000
  O     12.680000   19.770000   10.700000
  H     12.260000   20.620000   10.690000
  H     12.050000   19.000000   10.750000
  O      9.910000    7.900000    8.620000
  H      9.800000    6.940000    8.530000
  H     10.120000    8.000000    9.520000
  O     13.340000   13.710000   14.780000
  H     13.610000   13.780000   15.700000
  H     13.200000   12.750000   14.580000
  O     14.670000    9.570000   11.050000
  H     14.910000   10.410000   10.600000
  H     14.300000    8.970000   10.440000
  O     11.550000    7.700000    5.890000
  H     11.940000    6.750000    5.900000
  H     11.690000    8.070000    6.790000
  O     15.400000    7.480000    8.030000
  H     14.540000    7.680000    8.470000
  H     15.980000    8.250000    8.170000
  O     14.520000   16.820000   13.710000
  H     13.980000   16.930000   14.490000
  H     13.880000   17.100000   12.990000
  O     10.530000    6.270000   12.420000
  H      9.530000    6.450000   12.400000
  H     10.810000    6.350000   13.320000
  O     15.510000   12.230000   10.180000
  H     15.240000   12.960000   10.770000
  H     16.100000   12.620000    9.550000
  O      9.360000   16.550000   12.930000
  H      9.350000   16.390000   11.960000
  H      9.490000   15.690000   13.410000
  O     13.510000    5.230000   11.490000
  H     12.890000    5.980000   11.540000
  H     14.260000    5.570000   10.930000
  O      7.700000   14.160000    9.250000
  H      6.960000   14.600000    8.830000
  H      7.970000   13.360000    8.800000
  O     12.300000    9.660000   15.560000
  H     11.350000    9.690000   15.820000
  H     12.730000    9.640000   16.410000
  O      9.980000   16.280000   10.110000
  H     10.450000   16.470000    9.290000
  H      9.560000   15.480000    9.750000
  O     13.720000   12.710000    7.830000
  H     14.040000   12.740000    8.750000
  H     14.420000   13.050000    7.320000
  O      6.980000    7.140000    9.680000
  H      6.880000    7.870000    9.060000
  H      6.140000    6.780000    9.850000
  O      6.210000   10.690000   12.120000
  H      5.360000   10.790000   12.540000
  H      6.850000   10.260000   12.740000
  O     16.330000   12.270000   13.790000
  H     15.440000   12.220000   13.390000
  H     16.300000   13.130000   14.300000
  O     13.600000   16.400000    9.650000
  H     14.400000   16.810000    9.250000
  H     13.110000   16.140000    8.870000
  O      6.910000   13.530000   15.180000
  H      7.250000   13.870000   16.040000
  H      7.700000   13.580000   14.630000
  O      5.370000   15.380000   12.970000
  H      5.740000   14.590000   12.540000
  H      4.370000   15.300000   12.930000
  O     12.090000   14.780000    7.490000
  H     12.780000   14.060000    7.440000
  H     11.370000   14.580000    6.900000
  O     14.680000   14.690000   11.660000
  H     14.260000   15.380000   11.090000
  H     14.570000   14.930000   12.590000
  Q      9.460000   10.610000   16.750000
  Q      9.440000    9.220000   17.090000
  Q      9.640000    9.830000   16.580000
  Q      0.810000   13.080000   14.630000
  Q      2.190000   13.070000   15.300000
  Q      1.610000   13.280000   14.740000
  Q      4.970000    9.020000   15.780000
  Q      5.290000   10.420000   15.980000
  Q      5.460000    9.640000   16.050000
  Q      9.790000   15.020000   20.860000
  Q     10.400000   14.490000   22.230000
  Q      9.810000   14.580000   21.600000
  Q     14.010000    1.540000    9.810000
  Q     15.250000    2.380000    9.230000
  Q     14.850000    1.790000    9.710000
  Q      4.450000   13.220000    8.930000
  Q      5.120000   11.730000    8.890000
  Q      4.690000   12.420000    8.600000
  Q     15.970000   14.000000    3.770000
  Q     15.140000   15.010000    4.470000
  Q     15.520000   14.280000    4.410000
  Q      7.510000   16.680000    6.800000
  Q      8.470000   17.880000    6.520000
  Q      8.250000   17.100000    6.790000
  Q     13.470000    8.890000   20.560000
  Q     13.790000   10.360000   20.380000
  Q     13.900000    9.540000   20.270000
  Q     14.280000   13.760000    2.950000
  Q     14.720000   13.300000    1.470000
  Q     14.290000   13.270000    2.210000
  Q     13.760000   19.450000   15.280000
  Q     14.500000   20.700000   14.720000
  Q     14.420000   19.880000   14.960000
  Q      9.100000   17.680000    2.540000
  Q      9.230000   16.440000    3.480000
  Q      9.270000   17.270000    3.270000
  Q     18.610000    8.830000   16.650000
  Q     19.420000   10.150000   16.840000
  Q     18.760000    9.660000   16.550000
  Q     16.200000   19.380000    4.430000
  Q     16.850000   17.950000    4.320000
  Q     16.610000   18.750000    4.040000
  Q     18.180000   14.380000   10.210000
  Q     18.300000   12.880000   10.570000
  Q     18.370000   13.550000   10.050000
  Q     11.560000   20.740000    2.050000
  Q     12.170000   19.890000    3.290000
  Q     11.930000   20.080000    2.470000
  Q      8.570000    4.830000    7.640000
  Q      7.990000    5.680000    8.760000
  Q      8.600000    5.300000    8.350000
  Q      4.110000   10.530000    5.620000
  Q      5.600000   10.960000    5.280000
  Q      4.920000   10.430000    5.310000
  Q     14.120000    8.540000   18.330000
  Q     14.840000    9.150000   16.990000
  Q     14.290000    8.650000   17.470000
  Q     12.490000   20.410000    7.600000
  Q     12.030000   21.860000    7.700000
  Q     11.950000   21.030000    7.550000
  Q      9.510000   17.090000   16.430000
  Q     10.030000   16.750000   17.780000
  Q      9.710000   16.570000   17.040000
  Q     18.580000    5.220000    8.270000
  Q     17.580000    4.090000    8.070000
  Q     18.330000    4.470000    7.990000
  Q     16.880000   10.020000   16.080000
  Q     15.930000   10.820000   15.120000
  Q     16.120000   10.320000   15.790000
  Q     10.170000   14.350000    3.030000
  Q      8.630000   14.360000    3.320000
  Q      9.460000   14.570000    3.460000
  Q      8.120000   20.790000   12.650000
  Q      9.700000   20.820000   12.580000
  Q      8.900000   20.900000   12.280000
  Q      3.190000   16.780000    5.700000
  Q      3.560000   17.920000    6.570000
  Q      3.560000   17.120000    6.360000
  Q     20.150000   17.870000    9.720000
  Q     19.040000   17.260000   10.640000
  Q     19.390000   17.550000    9.940000
  Q      5.550000    5.620000    3.280000
  Q      4.850000    5.870000    4.660000
  Q      5.490000    5.670000    4.140000
  Q     16.510000   15.360000   11.360000
  Q     17.650000   16.080000   11.930000
  Q     17.300000   15.640000   11.360000
  Q     15.930000   21.860000    9.790000
  Q     15.540000   20.690000   10.740000
  Q     15.940000   21.100000   10.090000
  Q      8.320000    3.300000   12.150000
  Q      7.730000    2.890000   10.780000
  Q      7.760000    2.930000   11.640000
  Q     22.000000   11.640000   13.100000
  Q     21.180000   12.900000   12.900000
  Q     21.440000   12.220000   13.310000
  Q      9.160000   20.800000   10.160000
  Q     10.280000   20.900000    9.040000
  Q      9.560000   21.120000    9.460000
  Q      9.420000    7.530000   18.460000
  Q      8.130000    6.910000   17.870000
  Q      8.960000    7.090000   17.870000
  Q     13.080000    0.740000   15.030000
  Q     13.560000    1.350000   13.680000
  Q     13.360000    0.740000   14.220000
  Q     18.940000    9.140000   14.400000
  Q     18.930000    7.600000   14.000000
  Q     19.240000    8.410000   14.030000
  Q      7.840000   11.100000    4.220000
  Q      8.270000   11.000000    5.730000
  Q      7.840000   11.280000    5.080000
  Q     10.470000    0.420000   11.060000
  Q     10.830000    1.670000   11.810000
  Q     10.960000    1.050000   11.280000
  Q     12.220000   20.710000    5.480000
  Q     12.570000   19.300000    5.160000
  Q     12.570000   20.100000    5.050000
  Q     18.450000    5.320000   14.130000
  Q     17.050000    5.940000   13.700000
  Q     17.860000    5.920000   14.050000
  Q     16.420000    8.950000   11.320000
  Q     17.830000    9.800000   11.580000
  Q     17.300000    9.100000   11.370000
  Q      6.060000   15.590000   18.470000
  Q      5.010000   16.740000   18.100000
  Q      5.510000   16.010000   17.960000
  Q     19.520000    7.170000    8.780000
  Q     18.260000    7.910000    8.540000
  Q     18.790000    7.290000    8.430000
  Q      7.660000    2.300000    7.940000
  Q      8.330000    1.310000    8.850000
  Q      7.720000    1.860000    8.620000
  Q     10.220000   17.630000    7.490000
  Q     11.690000   18.280000    7.660000
  Q     11.020000   17.710000    7.790000
  Q     15.220000    3.350000   12.970000
  Q     15.130000    2.330000   11.740000
  Q     15.370000    2.620000   12.530000
  Q      6.890000    7.110000   20.740000
  Q      6.140000    7.250000   19.510000
  Q      6.230000    7.370000   20.320000
  Q      4.280000   14.440000    4.000000
  Q      4.400000   13.690000    5.130000
  Q      4.010000   13.880000    4.440000
  Q     11.670000    1.400000    9.530000
  Q     11.830000    2.370000    8.450000
  Q     11.970000    1.660000    8.810000
  Q      2.990000   16.030000   15.480000
  Q      1.980000   16.970000   14.530000
  Q      2.270000   16.480000   15.240000
  Q      9.070000    4.360000    2.590000
  Q      9.330000    5.090000    3.940000
  Q      9.510000    4.640000    3.280000
  Q      7.600000   18.380000    9.260000
  Q      8.790000   17.710000    9.900000
  Q      8.130000   18.240000    9.890000
  Q     17.380000    9.630000    9.620000
  Q     17.910000   10.380000    8.330000
  Q     17.440000    9.790000    8.780000
  Q      8.470000    9.390000   19.420000
  Q      7.760000   10.660000   19.610000
  Q      8.080000   10.050000   19.170000
  Q      4.450000    7.490000    8.730000
  Q      4.780000    8.900000    9.460000
  Q      4.390000    8.120000    9.320000
  Q     11.460000   11.460000   -0.410000
  Q     10.350000   11.170000    0.590000
  Q     11.130000   11.280000    0.340000
  Q      4.180000   18.770000   11.010000
  Q      4.080000   20.360000   11.010000
  Q      3.920000   19.560000   10.750000
  Q     11.800000   13.630000   17.600000
  Q     13.020000   14.510000   18.050000
  Q     12.220000   14.180000   18.090000
  Q     14.810000    5.520000   14.370000
  Q     14.380000    4.990000   12.990000
  Q     14.840000    5.000000   13.700000
  Q     12.960000   17.860000   17.470000
  Q     12.260000   16.510000   17.190000
  Q     12.850000   17.110000   17.080000
  Q      2.680000    6.180000    8.110000
  Q      3.530000    4.900000    7.840000
  Q      3.370000    5.730000    7.800000
  Q     16.090000   21.240000    6.020000
  Q     15.040000   20.200000    6.370000
  Q     15.630000   20.580000    5.880000
  Q     14.180000   18.260000    7.390000
  Q     14.110000   19.200000    8.680000
  Q     13.950000   18.930000    7.870000
  Q     12.250000   14.070000    1.670000
  Q     11.710000   15.440000    1.550000
  Q     11.660000   14.650000    1.770000
  Q      3.580000    5.560000   16.240000
  Q      2.150000    5.880000   16.780000
  Q      2.770000    5.860000   16.220000
  Q      4.590000    4.730000   11.420000
  Q      6.150000    4.280000   11.730000
  Q      5.450000    4.520000   11.240000
  Q     15.050000   19.410000   13.120000
  Q     13.920000   19.540000   11.930000
  Q     14.710000   19.400000   12.300000
  Q     16.790000    6.770000    5.930000
  Q     18.160000    6.850000    5.240000
  Q     17.360000    7.110000    5.410000
  Q      6.520000   16.220000    3.580000
  Q      5.260000   16.900000    4.080000
  Q      6.070000   16.810000    4.000000
  Q      8.840000   17.650000   14.350000
  Q      7.730000   17.660000   15.240000
  Q      8.460000   17.930000   15.010000
  Q     11.500000   14.420000   15.010000
  Q     10.310000   15.060000   15.660000
  Q     10.680000   14.530000   15.150000
  Q      7.770000   10.400000    0.520000
  Q      8.680000    9.430000    1.520000
  Q      8.340000   10.170000    1.160000
  Q      8.700000    9.020000    7.650000
  Q      7.400000    8.940000    6.770000
  Q      7.880000    9.160000    7.430000
  Q      7.860000   13.720000   18.830000
  Q      8.340000   14.900000   17.890000
  Q      8.050000   14.110000   18.070000
  Q     13.410000    4.660000   18.790000
  Q     14.250000    4.010000   17.670000
  Q     13.600000    4.440000   18.010000
  Q      5.800000    8.710000    5.400000
  Q      6.380000    7.340000    5.000000
  Q      6.370000    8.080000    5.370000
  Q     16.760000    5.110000    4.030000
  Q     15.320000    5.790000    3.860000
  Q     15.910000    5.180000    3.840000
  Q     11.940000   16.750000    5.610000
  Q     11.100000   17.410000    4.550000
  Q     11.810000   17.280000    4.980000
  Q     18.170000   16.360000    5.960000
  Q     17.460000   15.470000    4.890000
  Q     17.710000   16.200000    5.230000
  Q      5.160000   14.340000   15.260000
  Q      4.620000   14.800000   16.610000
  Q      4.550000   14.460000   15.830000
  Q     15.850000    9.700000   19.990000
  Q     16.770000   10.310000   18.950000
  Q     16.580000    9.920000   19.670000
  Q     15.150000    5.980000   17.980000
  Q     15.480000    6.510000   19.500000
  Q     15.620000    6.170000   18.690000
  Q      8.470000   -0.020000   16.040000
  Q      7.240000    0.660000   16.800000
  Q      7.850000    0.550000   16.170000
  Q      9.260000   19.840000   15.280000
  Q     10.420000   20.810000   14.830000
  Q      9.810000   20.510000   15.360000
  Q     17.950000   18.070000    6.910000
  Q     17.460000   19.480000    6.470000
  Q     17.780000   18.900000    7.010000
  Q     11.300000   15.530000   19.200000
  Q     11.740000   16.860000   19.980000
  Q     11.200000   16.200000   19.730000
  Q      6.460000   17.680000   11.000000
  Q      5.590000   16.630000   11.680000
  Q      5.740000   17.330000   11.260000
  Q     12.270000   21.110000   17.260000
  Q     11.020000   20.370000   16.790000
  Q     11.660000   20.510000   17.300000
  Q      8.810000    2.250000   15.750000
  Q      8.340000    3.520000   15.110000
  Q      8.910000    2.950000   15.330000
  Q     13.860000    5.810000   16.180000
  Q     14.450000    7.290000   16.290000
  Q     14.350000    6.510000   15.980000
  Q      4.270000   12.800000   16.280000
  Q      3.870000   11.630000   15.310000
  Q      3.970000   12.020000   16.070000
  Q     11.150000    4.960000   20.200000
  Q     10.210000    5.430000   19.130000
  Q     10.520000    5.440000   19.870000
  Q      1.080000    7.740000    8.040000
  Q      2.420000    8.050000    8.880000
  Q      1.600000    7.770000    8.730000
  Q      5.340000   16.430000    9.040000
  Q      5.160000   16.400000    7.700000
  Q      5.600000   16.290000    8.330000
  Q     10.350000    3.280000   13.370000
  Q     10.520000    4.390000   12.360000
  Q     10.390000    3.610000   12.580000
  Q     12.900000    1.410000   17.090000
  Q     14.190000    0.500000   17.020000
  Q     13.360000    0.720000   16.920000
  Q     13.500000    9.570000    4.160000
  Q     12.980000    8.320000    5.040000
  Q     13.570000    8.860000    4.680000
  Q     12.730000   17.590000    0.800000
  Q     11.550000   18.350000    1.340000
  Q     11.890000   17.720000    0.910000
  Q     14.830000   15.250000   17.290000
  Q     15.170000   13.870000   17.840000
  Q     14.690000   14.430000   17.450000
  Q      4.120000   19.560000    8.550000
  Q      5.180000   19.570000    7.570000
  Q      4.380000   19.500000    7.760000
  Q     17.170000   16.410000    8.730000
  Q     16.910000   15.240000    7.750000
  Q     17.140000   16.010000    7.980000
  Q      7.660000   19.740000    6.380000
  Q      7.760000   20.450000    7.730000
  Q      7.350000   20.020000    7.130000
  Q     19.140000   11.630000   12.310000
  Q     17.590000   11.950000   12.400000
  Q     18.320000   11.670000   12.050000
  Q      5.370000    4.330000   17.470000
  Q      5.860000    4.800000   16.140000
  Q      5.290000    4.650000   16.710000
  Q     16.440000   18.790000    9.220000
  Q     15.820000   18.300000   10.510000
  Q     16.070000   18.240000    9.710000
  Q      9.720000    7.550000    2.760000
  Q     10.560000    7.760000    1.530000
  Q      9.850000    7.770000    1.980000
  Q     18.130000   12.090000    3.810000
  Q     17.050000   11.010000    3.510000
  Q     17.490000   11.710000    3.360000
  Q     12.950000   12.320000   19.590000
  Q     14.450000   12.270000   19.140000
  Q     13.800000   12.230000   19.680000
  Q     10.310000   12.710000   16.000000
  Q      9.360000   12.900000   17.310000
  Q     10.030000   12.620000   16.870000
  Q      4.950000    3.000000   10.070000
  Q      5.710000    2.000000    9.220000
  Q      5.030000    2.320000    9.550000
  Q     17.440000    6.820000   17.230000
  Q     18.000000    6.470000   15.840000
  Q     18.030000    6.650000   16.670000
  Q     10.100000    2.150000   18.390000
  Q     10.070000    2.550000   19.930000
  Q      9.900000    2.070000   19.250000
  Q     11.660000    4.740000    9.250000
  Q     10.360000    4.730000    8.470000
  Q     11.150000    4.470000    8.690000
  Q     15.540000   16.560000    7.160000
  Q     14.810000   16.840000    5.700000
  Q     14.880000   16.660000    6.570000
  Q     15.940000    6.090000    9.240000
  Q     16.610000    5.190000   10.390000
  Q     15.980000    5.640000    9.980000
  Q     16.880000    8.850000    4.810000
  Q     15.500000    9.570000    4.750000
  Q     16.360000    9.550000    4.700000
  Q      5.440000    2.330000   13.420000
  Q      4.340000    3.410000   13.240000
  Q      5.120000    3.120000   13.480000
  Q      6.270000   10.330000   10.320000
  Q      6.680000   10.000000    8.840000
  Q      6.140000   10.160000    9.490000
  Q     20.950000   11.690000    9.650000
  Q     19.880000   12.710000    9.210000
  Q     20.650000   12.320000    9.210000
  Q     17.230000   12.780000    7.170000
  Q     16.590000   13.670000    6.050000
  Q     16.700000   13.370000    6.860000
  Q      5.660000    6.620000   17.170000
  Q      6.120000    8.100000   17.210000
  Q      6.180000    7.240000   17.370000
  Q     17.900000   15.600000   14.230000
  Q     18.590000   14.420000   14.920000
  Q     17.940000   14.860000   14.660000
  Q     16.610000   17.150000   16.710000
  Q     16.900000   15.750000   16.200000
  Q     16.690000   16.310000   16.780000
  Q      5.380000   12.580000    6.880000
  Q      6.490000   12.630000    5.810000
  Q      5.750000   12.830000    6.170000
  Q     19.340000   16.490000    7.740000
  Q     20.480000   15.690000    7.010000
  Q     19.970000   16.370000    7.150000
  Q      3.420000   14.370000   10.910000
  Q      2.780000   15.090000    9.750000
  Q      3.300000   14.530000   10.100000
  Q     13.360000   16.790000    3.990000
  Q     14.230000   16.760000    2.830000
  Q     14.010000   16.530000    3.590000
  Q      4.470000   20.020000   13.940000
  Q      5.120000   18.870000   14.710000
  Q      4.510000   19.390000   14.520000
  Q      3.350000    7.630000   11.090000
  Q      2.170000    8.360000   11.780000
  Q      2.740000    7.740000   11.700000
  Q      2.230000   14.640000   13.240000
  Q      2.260000   15.980000   12.520000
  Q      2.390000   15.140000   12.600000
  Q      4.960000   11.450000   18.250000
  Q      5.690000   10.200000   18.360000
  Q      5.230000   10.790000   18.650000
  Q     18.230000   10.530000    6.040000
  Q     19.540000   11.130000    6.520000
  Q     18.710000   11.030000    6.510000
  Q     15.380000    3.740000    7.310000
  Q     15.400000    4.350000    8.730000
  Q     15.620000    3.800000    8.130000
  Q      2.260000   10.860000    6.550000
  Q      2.170000   11.900000    5.360000
  Q      2.210000   11.140000    5.750000
  Q     16.560000   19.650000   17.320000
  Q     16.030000   19.540000   16.050000
  Q     16.610000   19.350000   16.570000
  Q      7.180000   14.790000    1.910000
  Q      6.210000   13.830000    2.660000
  Q      6.830000   14.420000    2.570000
  Q      8.410000   13.220000   20.790000
  Q      6.960000   13.070000   20.420000
  Q      7.790000   12.870000   20.360000
  Q      9.440000   20.400000    4.970000
  Q      9.100000   18.930000    4.540000
  Q      9.080000   19.630000    5.000000
  Q      1.030000    9.390000   13.140000
  Q      0.730000   10.220000   11.840000
  Q      1.190000    9.970000   12.520000
  Q      7.050000    1.440000   12.570000
  Q      7.220000    0.810000   14.010000
  Q      6.840000    0.930000   13.240000
  Q      3.010000   11.180000    8.700000
  Q      1.590000   11.450000    9.200000
  Q      2.170000   11.090000    8.690000
  Q     16.310000   11.900000   17.160000
  Q     17.020000   12.660000   18.280000
  Q     16.390000   12.190000   17.930000
  Q     17.540000    0.490000   13.830000
  Q     16.030000    0.750000   13.540000
  Q     16.710000    0.310000   13.780000
  Q      6.550000    9.370000    3.410000
  Q      7.190000   10.240000    2.170000
  Q      6.590000    9.940000    2.770000
  Q      5.500000   11.530000    2.570000
  Q      4.580000   12.480000    3.140000
  Q      4.970000   12.170000    2.520000
  Q      5.720000   16.540000   16.060000
  Q      5.560000   16.590000   14.460000
  Q      5.830000   16.850000   15.260000
  Q      8.600000    7.080000    5.080000
  Q     10.200000    7.260000    5.060000
  Q      9.420000    7.010000    4.790000
  Q      3.530000    7.640000   13.540000
  Q      3.190000    7.460000   14.950000
  Q      3.580000    7.820000   14.340000
  Q     11.940000    4.920000    7.020000
  Q     12.740000    4.410000    5.760000
  Q     12.320000    4.990000    6.240000
  Q     19.100000    8.110000   11.180000
  Q     20.430000    7.790000   11.730000
  Q     19.940000    8.060000   11.150000
  Q     12.260000   10.430000    2.220000
  Q     13.190000   11.470000    2.540000
  Q     12.950000   10.700000    2.550000
  Q      3.180000   10.960000   13.080000
  Q      3.500000    9.870000   14.070000
  Q      3.650000   10.630000   13.710000
  Q      2.300000    4.140000   12.090000
  Q      2.550000    5.610000   12.110000
  Q      2.760000    4.810000   12.180000
  Q     20.700000   16.610000   13.340000
  Q     20.890000   15.690000   12.100000
  Q     20.820000   16.420000   12.520000
  Q     17.230000    3.480000   11.780000
  Q     18.450000    3.520000   10.830000
  Q     17.750000    3.810000   11.210000
  Q     10.230000   11.800000   19.690000
  Q     10.990000   11.540000   18.490000
  Q     10.890000   11.530000   19.290000
  Q     10.840000    2.960000    4.030000
  Q     10.350000    1.640000    4.520000
  Q     10.920000    2.260000    4.460000
  Q     11.590000    7.570000   15.220000
  Q     10.410000    6.780000   15.870000
  Q     10.900000    7.080000   15.220000
  Q     15.110000    3.760000    4.900000
  Q     14.270000    2.580000    5.260000
  Q     14.770000    3.250000    5.450000
  Q     19.400000   14.500000    4.690000
  Q     18.970000   13.220000    5.500000
  Q     18.950000   13.790000    4.880000
  Q     10.610000    9.480000   19.730000
  Q     10.870000    8.110000   20.300000
  Q     10.480000    8.650000   19.820000
  Q     13.640000    7.470000    3.460000
  Q     14.580000    7.310000    2.300000
  Q     13.960000    7.040000    2.820000
  Q      9.280000   15.360000    6.540000
  Q      9.520000   14.520000    5.260000
  Q      9.540000   14.680000    6.090000
  Q     17.500000   20.670000   13.010000
  Q     18.310000   19.940000   11.820000
  Q     18.010000   20.080000   12.640000
  Q     17.610000   18.130000   13.280000
  Q     16.500000   17.100000   13.540000
  Q     17.290000   17.390000   13.440000
  Q     10.860000    2.960000   16.370000
  Q     11.970000    3.460000   17.380000
  Q     11.390000    2.920000   17.060000
  Q      6.910000    3.930000    5.710000
  Q      8.330000    3.320000    5.430000
  Q      7.720000    3.660000    5.890000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.505083   25.076666   20.560220
   1 H     1.0000    0     1.008   23.564885   25.001077   20.182275
   2 H     1.0000    0     1.008   21.448392   26.871906   21.561775
   3 C     6.0000    0    12.011   20.446837   22.941275   22.223179
   4 H     1.0000    0     1.008   21.429494   23.016864   24.075111
   5 H     1.0000    0     1.008   18.519316   23.508193   22.412152
   6 C     6.0000    0    12.011   20.541323   20.484631   20.805885
   7 H     1.0000    0     1.008   22.431049   20.182275   20.220070
   8 H     1.0000    0     1.008   19.350796   20.560220   19.180720
   9 C     6.0000    0    12.011   19.917713   18.198063   22.355460
  10 H     1.0000    0     1.008   17.857912   18.387035   22.582227
  11 H     1.0000    0     1.008   20.957063   18.103576   24.169597
  12 O     8.0000    0    15.999   20.409042   16.024878   20.881474
  13 H     1.0000    0     1.008   20.579118   14.475302   21.826337
  14 O     8.0000    0    15.999   20.220070   25.605789   18.141371
  15 H     1.0000    0     1.008   21.127138   26.947495   17.272097
  16 O     8.0000    0    15.999   13.492645   25.265638   22.922378
  17 H     1.0000    0     1.008   13.851693   25.908145   21.335008
  18 H     1.0000    0     1.008   12.887932   23.602679   22.582227
  19 O     8.0000    0    15.999   15.231193   13.341467   23.111351
  20 H     1.0000    0     1.008   14.702069   14.456405   24.415262
  21 H     1.0000    0     1.008   14.418610   13.643823   21.505083
  22 O     8.0000    0    15.999   23.035762   19.842124   13.908384
  23 H     1.0000    0     1.008   21.297214   20.182275   13.946179
  24 H     1.0000    0     1.008   23.942830   21.429494   13.870590
  25 O     8.0000    0    15.999   25.681378   21.108241   25.889248
  26 H     1.0000    0     1.008   24.774310   20.068892   27.117570
  27 H     1.0000    0     1.008   25.832556   20.276761   24.282981
  28 O     8.0000    0    15.999   22.620022   33.183591   22.544433
  29 H     1.0000    0     1.008   23.413707   32.144242   21.316111
  30 H     1.0000    0     1.008   21.316111   32.087550   23.054659
  31 O     8.0000    0    15.999   24.434159   16.270542   16.931946
  32 H     1.0000    0     1.008   22.790097   16.421720   17.650042
  33 H     1.0000    0     1.008   24.547542   17.763426   15.741419
  34 O     8.0000    0    15.999   17.574453   23.054659   14.796556
  35 H     1.0000    0     1.008   17.461069   24.301878   13.398158
  36 H     1.0000    0     1.008   18.859467   23.942830   15.779213
  37 O     8.0000    0    15.999   21.448392   38.758283   25.303433
  38 H     1.0000    0     1.008   22.072001   37.227605   24.604234
  39 H     1.0000    0     1.008   22.827892   39.967708   25.492406
  40 O     8.0000    0    15.999   13.190288    9.278555   27.722282
  41 H     1.0000    0     1.008   11.829686    8.277000   26.626241
  42 H     1.0000    0     1.008   13.209186   10.998206   26.966392
  43 O     8.0000    0    15.999   14.777658   17.328789   26.701830
  44 H     1.0000    0     1.008   16.383926   17.272097   27.646693
  45 H     1.0000    0     1.008   13.549336   17.442172   27.967947
  46 O     8.0000    0    15.999   23.961727   37.359886   20.220070
  47 H     1.0000    0     1.008   23.168042   38.966153   20.201172
  48 H     1.0000    0     1.008   22.771200   35.904797   20.314556
  49 O     8.0000    0    15.999   18.727186   14.928836   16.289439
  50 H     1.0000    0     1.008   18.519316   13.114699   16.119364
  51 H     1.0000    0     1.008   19.124028   15.117809   17.990193
  52 O     8.0000    0    15.999   25.208947   25.908145   27.930152
  53 H     1.0000    0     1.008   25.719173   26.040426   29.668700
  54 H     1.0000    0     1.008   24.944385   24.094008   27.552207
  55 O     8.0000    0    15.999   27.722282   18.084679   20.881474
  56 H     1.0000    0     1.008   28.175817   19.672049   20.031097
  57 H     1.0000    0     1.008   27.023084   16.950843   19.728741
  58 O     8.0000    0    15.999   21.826337   14.550891   11.130487
  59 H     1.0000    0     1.008   22.563330   12.755651   11.149384
  60 H     1.0000    0     1.008   22.090899   15.250090   12.831240
  61 O     8.0000    0    15.999   29.101782   14.135151   15.174501
  62 H     1.0000    0     1.008   27.476618   14.513097   16.005980
  63 H     1.0000    0     1.008   30.197824   15.590241   15.439063
  64 O     8.0000    0    15.999   27.438823   31.785194   25.908145
  65 H     1.0000    0     1.008   26.418371   31.993063   27.382132
  66 H     1.0000    0     1.008   26.229399   32.314317   24.547542
  67 O     8.0000    0    15.999   19.898816   11.848583   23.470399
  68 H     1.0000    0     1.008   18.009090   12.188734   23.432604
  69 H     1.0000    0     1.008   20.427940   11.999761   25.171152
  70 O     8.0000    0    15.999   29.309652   23.111351   19.237412
  71 H     1.0000    0     1.008   28.799426   24.490851   20.352350
  72 H     1.0000    0     1.008   30.424591   23.848344   18.046885
  73 O     8.0000    0    15.999   17.687837   31.274968   24.434159
  74 H     1.0000    0     1.008   17.668939   30.972611   22.601125
  75 H     1.0000    0     1.008   17.933501   29.649803   25.341227
  76 O     8.0000    0    15.999   25.530200    9.883268   21.712953
  77 H     1.0000    0     1.008   24.358570   11.300562   21.807440
  78 H     1.0000    0     1.008   26.947495   10.525775   20.654707
  79 O     8.0000    0    15.999   14.550891   26.758522   17.479967
  80 H     1.0000    0     1.008   13.152494   27.590002   16.686282
  81 H     1.0000    0     1.008   15.061117   25.246741   16.629590
  82 O     8.0000    0    15.999   23.243631   18.254754   29.404139
  83 H     1.0000    0     1.008   21.448392   18.311446   29.895467
  84 H     1.0000    0     1.008   24.056214   18.216960   31.010406
  85 O     8.0000    0    15.999   18.859467   30.764741   19.105131
  86 H     1.0000    0     1.008   19.747638   31.123789   17.555556
  87 H     1.0000    0     1.008   18.065782   29.252961   18.424830
  88 O     8.0000    0    15.999   25.927043   24.018419   14.796556
  89 H     1.0000    0     1.008   26.531755   24.075111   16.535104
  90 H     1.0000    0     1.008   27.249851   24.660926   13.832795
  91 O     8.0000    0    15.999   13.190288   13.492645   18.292549
  92 H     1.0000    0     1.008   13.001316   14.872145   17.120919
  93 H     1.0000    0     1.008   11.602918   12.812343   18.613802
  94 O     8.0000    0    15.999   11.735199   20.201172   22.903481
  95 H     1.0000    0     1.008   10.128932   20.390145   23.697166
  96 H     1.0000    0     1.008   12.944624   19.388590   24.075111
  97 O     8.0000    0    15.999   30.859228   23.186940   26.059323
  98 H     1.0000    0     1.008   29.177372   23.092453   25.303433
  99 H     1.0000    0     1.008   30.802536   24.812104   27.023084
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 257 Q     0.6645    0     0.000    8.314795   25.870351    9.694295
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 263 Q     0.6645    0     0.000    3.741658   32.068652   27.457721
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 268 Q     0.6645    0     0.000   14.361919   34.733166   17.498864
 269 Q     0.6645    0     0.000   16.610693   33.467050   18.708289
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 506 Q     0.6645    0     0.000   10.752542   19.275207   34.695372
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 509 Q     0.6645    0     0.000   36.925249   21.032652   12.321014
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 517 Q     0.6645    0     0.000   31.293865   37.133119   32.730057
 518 Q     0.6645    0     0.000   30.292310   36.925249   30.330104
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 520 Q     0.6645    0     0.000   13.568234   27.949050    3.609377
 521 Q     0.6645    0     0.000   11.735199   26.134912    5.026672
 522 Q    -1.3290    0     0.000   12.906829   27.249851    4.856596
 523 Q     0.6645    0     0.000   15.892597   24.982179   39.287406
 524 Q     0.6645    0     0.000   13.152494   24.698721   38.588208
 525 Q    -1.3290    0     0.000   14.720967   24.320775   38.474824
 526 Q     0.6645    0     0.000   17.839015   38.550413    9.391939
 527 Q     0.6645    0     0.000   17.196508   35.772516    8.579357
 528 Q    -1.3290    0     0.000   17.158713   37.095324    9.448631
 529 Q     0.6645    0     0.000    1.946418   17.744528   24.831001
 530 Q     0.6645    0     0.000    1.379500   19.313001   22.374357
 531 Q    -1.3290    0     0.000    2.248774   18.840570   23.659371
 532 Q     0.6645    0     0.000   13.322569    2.721206   23.753858
 533 Q     0.6645    0     0.000   13.643823    1.530678   26.475063
 534 Q    -1.3290    0     0.000   12.925727    1.757445   25.019974
 535 Q     0.6645    0     0.000    5.688076   21.127138   16.440617
 536 Q     0.6645    0     0.000    3.004665   21.637364   17.385480
 537 Q    -1.3290    0     0.000    4.100706   20.957063   16.421720
 538 Q     0.6645    0     0.000   30.821433   22.487741   32.427700
 539 Q     0.6645    0     0.000   32.163139   23.923933   34.544194
 540 Q    -1.3290    0     0.000   30.972611   23.035762   33.882790
 541 Q     0.6645    0     0.000   33.145796    0.925966   26.134912
 542 Q     0.6645    0     0.000   30.292310    1.417295   25.586892
 543 Q    -1.3290    0     0.000   31.577324    0.585815   26.040426
 544 Q     0.6645    0     0.000   12.377706   17.706734    6.443966
 545 Q     0.6645    0     0.000   13.587131   19.350796    4.100706
 546 Q    -1.3290    0     0.000   12.453295   18.783878    5.234541
 547 Q     0.6645    0     0.000   10.393494   21.788542    4.856596
 548 Q     0.6645    0     0.000    8.654946   23.583782    5.933740
 549 Q    -1.3290    0     0.000    9.391939   22.997967    4.762110
 550 Q     0.6645    0     0.000   10.809233   31.256070   30.349002
 551 Q     0.6645    0     0.000   10.506877   31.350557   27.325440
 552 Q    -1.3290    0     0.000   11.017103   31.841885   28.837221
 553 Q     0.6645    0     0.000   16.251645   13.379261    9.599809
 554 Q     0.6645    0     0.000   19.275207   13.719412    9.562014
 555 Q    -1.3290    0     0.000   17.801220   13.246980    9.051788
 556 Q     0.6645    0     0.000    6.670733   14.437508   25.586892
 557 Q     0.6645    0     0.000    6.028226   14.097357   28.251406
 558 Q    -1.3290    0     0.000    6.765220   14.777658   27.098673
 559 Q     0.6645    0     0.000   22.563330    9.297453   13.265877
 560 Q     0.6645    0     0.000   24.075111    8.333692   10.884823
 561 Q    -1.3290    0     0.000   23.281426    9.429733   11.791891
 562 Q     0.6645    0     0.000   36.093769   15.325679   21.127138
 563 Q     0.6645    0     0.000   38.607105   14.720967   22.166488
 564 Q    -1.3290    0     0.000   37.681139   15.231193   21.070446
 565 Q     0.6645    0     0.000   23.168042   19.709844    4.195192
 566 Q     0.6645    0     0.000   24.925488   21.675159    4.799904
 567 Q    -1.3290    0     0.000   24.471953   20.220070    4.818802
 568 Q     0.6645    0     0.000    6.009329   20.711398   24.717618
 569 Q     0.6645    0     0.000    6.614041   18.651597   26.588447
 570 Q    -1.3290    0     0.000    6.897500   20.087789   25.908145
 571 Q     0.6645    0     0.000    4.346370    7.823466   22.846789
 572 Q     0.6645    0     0.000    4.818802   10.601364   22.884583
 573 Q    -1.3290    0     0.000    5.215644    9.089583   23.016864
 574 Q     0.6645    0     0.000   39.117331   31.388351   25.208947
 575 Q     0.6645    0     0.000   39.476379   29.649803   22.865686
 576 Q    -1.3290    0     0.000   39.344098   31.029303   23.659371
 577 Q     0.6645    0     0.000   32.559981    6.576247   22.260974
 578 Q     0.6645    0     0.000   34.865447    6.651836   20.465734
 579 Q    -1.3290    0     0.000   33.542639    7.199857   21.183830
 580 Q     0.6645    0     0.000   19.331898   22.298768   37.208708
 581 Q     0.6645    0     0.000   20.768090   21.807440   34.941036
 582 Q    -1.3290    0     0.000   20.579118   21.788542   36.452817
 583 Q     0.6645    0     0.000   20.484631    5.593589    7.615596
 584 Q     0.6645    0     0.000   19.558665    3.099151    8.541562
 585 Q    -1.3290    0     0.000   20.635809    4.270781    8.428179
 586 Q     0.6645    0     0.000   21.901926   14.305227   28.761632
 587 Q     0.6645    0     0.000   19.672049   12.812343   29.989954
 588 Q    -1.3290    0     0.000   20.598015   13.379261   28.761632
 589 Q     0.6645    0     0.000   28.553762    7.105370    9.259658
 590 Q     0.6645    0     0.000   26.966392    4.875493    9.939959
 591 Q    -1.3290    0     0.000   27.911255    6.141610   10.299007
 592 Q     0.6645    0     0.000   36.660687   27.401029    8.862816
 593 Q     0.6645    0     0.000   35.848105   24.982179   10.393494
 594 Q    -1.3290    0     0.000   35.810310   26.059323    9.221864
 595 Q     0.6645    0     0.000   20.049994   17.914604   37.284297
 596 Q     0.6645    0     0.000   20.541323   15.325679   38.361441
 597 Q    -1.3290    0     0.000   19.804330   16.346131   37.454372
 598 Q     0.6645    0     0.000   25.775864   14.116254    6.538452
 599 Q     0.6645    0     0.000   27.552207   13.813898    4.346370
 600 Q    -1.3290    0     0.000   26.380577   13.303672    5.329028
 601 Q     0.6645    0     0.000   17.536659   29.026193   12.358809
 602 Q     0.6645    0     0.000   17.990193   27.438823    9.939959
 603 Q    -1.3290    0     0.000   18.027987   27.741180   11.508432
 604 Q     0.6645    0     0.000   33.070207   39.060639   24.585337
 605 Q     0.6645    0     0.000   34.600886   37.681139   22.336563
 606 Q    -1.3290    0     0.000   34.033968   37.945701   23.886138
 607 Q     0.6645    0     0.000   33.278077   34.260735   25.095563
 608 Q     0.6645    0     0.000   31.180481   32.314317   25.586892
 609 Q    -1.3290    0     0.000   32.673365   32.862337   25.397919
 610 Q     0.6645    0     0.000   20.522426    5.593589   30.934817
 611 Q     0.6645    0     0.000   22.620022    6.538452   32.843440
 612 Q    -1.3290    0     0.000   21.523981    5.518000   32.238728
 613 Q     0.6645    0     0.000   13.058008    7.426624   10.790336
 614 Q     0.6645    0     0.000   15.741419    6.273891   10.261213
 615 Q    -1.3290    0     0.000   14.588686    6.916398   11.130487

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.108918391948     0.00000000     0.00000000
 H      1   2   0     1.088255484709    98.41962812     0.00000000
 C      1   2   3     1.537823136775   115.76237227   242.13728740
 H      4   1   2     1.110135126910   107.94526953    59.58002065
 H      4   1   2     1.067895125937   101.24345734   175.96662928
 C      4   1   2     1.501665741768   109.76714036   290.80445943
 H      7   4   1     1.059103394386   107.96338993    55.68835671
 H      7   4   1     1.066817697641   110.51781416   296.43290219
 C      7   4   1     1.498465882161   114.73413152   171.42413897
 H     10   7   4     1.101135777277   101.78859784    73.56919019
 H     10   7   4     1.107519751517   113.66740068   310.95517167
 O     10   7   4     1.413683132813   108.32712888   187.72728059
 H     13  10   7     0.964624279189   115.00402666   161.66166053
 O      1   2   3     1.476211366980   107.65218987   107.81584111
 H     15   1   2     0.972676719162   108.73536347   315.29884102
 O      6   4   1     2.830794941355   177.12984341   323.30467058
 H     17   6   4     0.925904962726    80.86767056    67.04571047
 H     17   6   4     0.953519795285    89.66461466   170.96076765
 O     14  13  10     2.971750325986   101.61806836    75.49921030
 H     20  14  13     0.950052630121   108.75158123   285.23237231
 H     20  14  13     0.965919251283   100.90217589    45.29856757
 O      8   7   4     3.360119045510   112.88985200   240.91168633
 H     23   8   7     0.937656653578    82.82345529     2.63946462
 H     23   8   7     0.967677632272    91.21948412   111.32763380
 O      5   4   1     2.646544917435   134.80464084   273.28804056
 H     26   5   4     0.977445650663    92.20435212   244.10434702
 H     26   5   4     0.960468635615    85.67717372   355.82421555
 O      3   1   2     3.436626252591   156.51006542    50.78713098
 H     29   3   1     0.949420876113    54.07004552   345.99542957
 H     29   3   1     0.940956959696    46.53282404   150.91545562
 O     23   8   7     2.584511559270    56.70679210   237.55494765
 H     32  23   8     0.952732911156    85.64455093    50.54721166
 H     32  23   8     1.012225271370    20.10458197   256.50993733
 O     24  23   8     2.528596448625   152.08096020    68.14829132
 H     35  24  23     0.993378075055   108.29272858    76.14946144
 H     35  24  23     0.976575649911    80.88472830   341.91436155
 O     29   3   1     3.349402931867   152.69176999   159.54796680
 H     38  29   3     0.949684158023     9.81683886   130.06264315
 H     38  29   3     0.975961064797   118.93212999   153.05015744
 O     21  20  14     3.348148742216    86.66403069   235.81989801
 H     41  21  20     1.065692263273   106.49674976   300.68499954
 H     41  21  20     0.994082491547    15.87473699   217.26757384
 O     21  20  14     1.943218978911   158.73836359    12.95903265
 H     44  21  20     0.986610358754   108.02993701   304.07117926
 H     44  21  20     0.935414346693   118.80752386   186.41351759
 O     39  38  40     2.527310823781   118.13253900   297.26809296
 H     47  39  38     0.948156105291    81.90820009   346.25118930
 H     47  39  38     0.996142560079    71.47441811   227.04489125
 O     33  32  23     2.401041440709   132.10218688    78.26226843
 H     50  33  32     0.970463806641   117.05095362    60.89036121
 H     50  33  32     0.929569792969    58.12842893   149.50234405
 O     26   5   4     2.771371501622    73.43503380   141.97193017
 H     53  26   5     0.961353212924   114.47746829   140.82308659
 H     53  26   5     0.990555399763    17.41239761    70.53556862
 O     28  26   5     2.363387399476   159.08540858   163.42958265
 H     56  28  26     0.982700361250    91.86537057   269.42137343
 H     56  28  26     0.932201694914   130.26668249   150.52742441
 O     50  33  32     3.191002977122    79.45314228   341.84145198
 H     59  50  33     1.026985881110   104.17113712    90.37292065
 H     59  50  33     0.983107318659    42.81028817   351.15475653
 O     32  23   8     2.871010275147   109.48853190   219.48758350
 H     62  32  23     0.986508996411    13.02572854   196.90766873
 H     62  32  23     0.974114982946    98.89216934    66.58189924
 O     29   3   1     3.196638859803    90.18254315   263.63433981
 H     65  29   3     0.955039266208    88.68615561   262.32114760
 H     65  29   3     1.003194896319    13.30313803   102.72111013
 O     14  13  10     1.678868666692   162.25190944    78.64075760
 H     68  14  13     1.016267681273    93.10443294   357.74768300
 H     68  14  13     0.945938687231   111.07241533   248.02223432
 O     57  56  28     1.961835874889   164.95352746    41.50461066
 H     71  57  56     0.976678043165   118.65406902   317.63685104
 H     71  57  56     0.947153630622   135.63506774   130.66946087
 O     31  29   3     2.098618593266   153.76552780   197.76817164
 H     74  31  29     0.983158176490    72.50985485   102.91796012
 H     74  31  29     0.993428407083   103.04558077   209.76704244
 O     68  14  13     3.290425504399    85.47006883   158.07342660
 H     77  68  14     0.974371592361    33.48118174    10.84059115
 H     77  68  14     0.995841352827   137.14744101   358.25588018
 O     18  17   6     2.121556032727   170.40867097    79.70135887
 H     80  18  17     0.957914401186   112.60025956   100.86412438
 H     80  18  17     0.956765383989   108.91200211   334.28979457
 O     27  26   5     1.744075686431   177.64549886   226.13351238
 H     83  27  26     0.985393322486   127.88264272   124.23372816
 H     83  27  26     0.952785390316   114.89058176   354.38160918
 O     75  74  31     1.957421773660   159.77519992   359.21083083
 H     86  75  74     0.964053940400   161.75587649   325.33360751
 H     86  75  74     0.972625313263   104.89566589   141.70932981
 O     25  23   8     1.794296519531   161.33690447    30.10025129
 H     89  25  23     0.974525525576   118.25963547   351.11605561
 H     89  25  23     0.930430008115   124.72114353   128.04366926
 O     22  20  14     1.821784839107   166.58724301    77.61374880
 H     92  22  20     0.962964173788   127.19768711   215.56613908
 H     92  22  20     0.929569792969    99.71603836    93.26735602
 O     19  17   6     1.908140456046   163.95809039    90.95534443
 H     95  19  17     0.953362470417   103.02199456    68.81280402
 H     95  19  17     0.989393753770   105.01178084   313.34740466
 O     26   5   4     2.953929586161   131.11199024    91.22669523
 H     98  26   5     0.977036335046    28.77962300   334.38910369
 H     98  26   5     1.000299955013   107.93093216    58.82268906
 O     30  29   3     2.119693374052   161.03165516   174.24639041
 H    101  30  29     0.983920728514   131.05887039    23.62624851
 H    101  30  29     0.957131129992   114.36848490   250.54416709
 O     17   6   4     3.062841817659   100.52733817   273.28953002
 H    104  17   6     0.985291834940   149.46192224    55.21475547
 H    104  17   6     0.963898334888    51.16768085    25.20439693
 O     17   6   4     2.806884393772   148.90902666   336.81791816
 H    107  17   6     0.972573904647    17.46886502   165.90048410
 H    107  17   6     1.003992031841   123.99372974   183.87803643
 O     16  15   1     1.954737834084   145.39722931   124.36212274
 H    110  16  15     0.998498873309    99.91275948   302.83842052
 H    110  16  15     0.952102935611    96.61205982    54.41827273
 O     72  71  57     2.024499938256   168.73639253   212.99715288
 H    113  72  71     0.988635423197   117.41656326    21.98442763
 H    113  72  71     0.966747123089   131.79907006   187.23065028
 Q     84  83  27     2.298564769590   155.73569944   291.24542567
 Q    116  84  83     1.431118443736    73.67202086   219.82297399
 Q    116  84  83     0.818352002503    49.72931901   200.64690112
 Q    109 107  17     4.526809030653   143.84403841    66.59468143
 Q    119 109 107     1.534079528577    57.30089060    16.23763877
 Q    119 109 107     0.831925477432    34.46325508    18.54648153
 Q     46  44  21     2.417540072057   156.51009335   322.26169259
 Q    122  46  44     1.449965516831    76.77397029   235.95888247
 Q    123 122  46     0.801373820386    28.24621635   306.59265657
 Q    105 104  17     5.568348049467   169.80366319   275.85592071
 Q    125 105 104     1.590565937017   148.39634361   318.13614943
 Q    125 105 104     0.861162005664   130.45812772   294.99314665
 Q     77  68  14     4.085156055771   120.83558755   230.10647028
 Q    128  77  68     1.606113321033    76.73775390   154.37865023
 Q    129 128  77     0.859360227146    23.05394575   108.72917886
 Q     81  80  18     2.866094904221   116.10833448   303.49739782
 Q    131  81  80     1.634197050542    94.53701083   328.05680508
 Q    132 131  81     0.863191751582    22.35605918   252.69135419
 Q     91  89  25     3.988420740092   150.14626532    36.76117907
 Q    134  91  89     1.482902559172    61.61156864    87.56609621
 Q    135 134  91     0.825166649835    26.53974843     3.43831584
 Q     81  80  18     2.958006085186   118.70181508   144.21564378
 Q    137  81  80     1.562049935181   141.03066442   319.05892977
 Q    137  81  80     0.850940655980   121.11968308   336.40735143
 Q     85  83  27     4.281658557148   161.14962893   172.06656505
 Q    140  85  83     1.515156757567    75.60589739   229.26463912
 Q    140  85  83     0.831564790019    67.32109428   204.75051427
 Q    134  91  89     1.893700081850    90.48171405    11.56332854
 Q    143 134  91     1.611086589852   100.96667525   209.52926673
 Q    144 143 134     0.856387762640    22.93979243   131.50336240
 Q     66  65  29     2.650075470623   113.57396829   276.96973094
 Q    146  66  65     1.556823689439   128.08402928   353.47550098
 Q    146  66  65     0.850235261560   107.71485420   338.04017313
 Q    138 137  81     4.034513601415   103.57482220   143.07101614
 Q    149 138 137     1.561441641561    57.21380774   311.33328272
 Q    149 138 137     0.854341851954    37.99616259   291.01271993
 Q     98  26   5     5.021115413929   100.56946365   172.03942107
 Q    152  98  26     1.560320479901    74.06765683   205.85922907
 Q    152  98  26     0.849352694703    48.97673956   209.65171929
 Q    135 134  91     4.496898931486   121.71829827   140.92436297
 Q    155 135 134     1.574642816641    38.31708648   333.03216476
 Q    155 135 134     0.846817571854    52.78952500     1.71966465
 Q     73  71  57     2.803497815230   124.33775098   231.97603402
 Q    158  73  71     1.547255634987    60.24470723    71.64953267
 Q    159 158  73     0.850999412456    25.96567118    84.75304543
 Q    149 138 137     3.956677899450   100.42307824   180.64975598
 Q    161 149 138     1.622405621292    74.56939177    49.06591644
 Q    161 149 138     0.865390085453    67.41185361    70.39305929
 Q     51  50  33     2.599442247868   152.66618454   197.76418706
 Q    164  51  50     1.520953648209    58.31057862   286.54146056
 Q    165 164  51     0.827405583738    25.48460044   320.03301501
 Q    133 132 131     3.576157155383    86.46190262   184.03409975
 Q    167 133 132     1.587639757628    83.28694848   280.83171461
 Q    168 167 133     0.862670273048    23.98977961   141.67218409
 Q    142 140  85     2.193627133311    90.22615040   325.29003070
 Q    170 142 140     1.638932579455   126.68835116   177.10588804
 Q    170 142 140     0.883515704444   145.42479392   159.93024696
 Q     48  47  39     3.105656130353    85.24298915   199.66293576
 Q    173  48  47     1.524499918006    81.26149950   188.93453432
 Q    173  48  47     0.823711114408    87.76194748   165.15684245
 Q     76  74  31     3.328783561603    94.30438263   102.30127390
 Q    176  76  74     1.486102284501   136.88899738   202.85598084
 Q    177 176  76     0.826075057123    25.91345350   326.84801028
 Q     62  32  23     3.908657058377   155.17940753   171.11956913
 Q    179  62  32     1.522136656151    83.49325071    72.18501847
 Q    179  62  32     0.838689453850   104.71704987    86.19901434
 Q    154 152  98     1.971014966965    92.18408987    27.44353053
 Q    182 154 152     1.569745202254   144.70248070   221.56064650
 Q    183 182 154     0.857321409974    24.59266479   188.43942831
 Q    150 149 138     2.335422873914   128.91722854   192.95169067
 Q    185 150 149     1.567099231064    64.09346298   244.71002342
 Q    185 150 149     0.858719977641    48.81081199   220.85606914
 Q     38  29   3     3.325492444737    99.03004231   306.03258999
 Q    188  38  29     1.581834378182    16.52125175   277.57171150
 Q    189 188  38     0.858137518117    23.94549269   174.70438341
 Q    137  81  80     4.458968490582    90.28236072   170.28181146
 Q    191 137  81     1.481013166721    68.30308452   101.57282833
 Q    192 191 137     0.827103379270    26.66210061   313.96456067
 Q    158  73  71     4.037462074125   151.17553368   231.75993184
 Q    194 158  73     1.565439235486    41.05065190    95.13572522
 Q    195 194 158     0.834625664595    22.23497174   291.55589416
 Q    169 168 167     5.258697557381   117.00655017   179.84506471
 Q    197 169 168     1.567450158697    57.36741019   134.88845870
 Q    198 197 169     0.848528137424    23.94049349   261.64401402
 Q    113  72  71     1.971750491315    88.09496108   288.48835642
 Q    200 113  72     1.463864747851   146.16669852   223.49585121
 Q    201 200 113     0.800624756050    27.38143319   171.78902890
 Q     47  39  38     3.969722912245   123.29525661    63.04775100
 Q    203  47  39     1.556759454765    42.21105515    60.85158109
 Q    203  47  39     0.817129120764    55.67973597    85.97695782
 Q     42  41  21     3.028795139986    93.80860188    76.43803942
 Q    206  42  41     1.546964770122   113.72535064   202.36563246
 Q    206  42  41     0.842970936628    95.29009910   184.65752283
 Q    159 158  73     4.650645116540   116.53628829   185.82542727
 Q    209 159 158     1.516575088810    43.66148133    26.06204967
 Q    209 159 158     0.833126641034    54.31957232    55.86281161
 Q    190 189 188     2.138223561745   103.23211707   198.96757828
 Q    212 190 189     1.587072777159   141.49474892   344.64795637
 Q    213 212 190     0.862090482490    23.49179678   240.77571825
 Q    117 116  84     2.175637837509   154.71519132   120.11043255
 Q    215 117 116     1.548095604283    94.51778566   124.12431507
 Q    216 215 117     0.849293824303    25.94264776    76.36803228
 Q    128  77  68     5.362210365139    73.33322004   286.82204123
 Q    218 128  77     1.557241150240    17.09334940   326.10212436
 Q    219 218 128     0.838868285251    23.59596326   327.67387792
 Q    154 152  98     2.219301691974    84.22713231   304.06759394
 Q    221 154 152     1.591131672741   118.02208079   352.15381914
 Q    222 221 154     0.867813343986    23.89044294   234.74849655
 Q    168 167 133     2.482095888559   162.49576003   167.09967270
 Q    224 168 167     1.573213272255    80.39716720   229.43834255
 Q    225 224 168     0.828130424511    23.54071916   312.73954289
 Q    207 206  42     3.699581057363    80.06413562   212.23780111
 Q    227 207 206     1.501532550430    70.09695587   331.40114967
 Q    228 227 207     0.825953993876    24.81351421   228.75178819
 Q    175 173  48     2.111918559036    82.04679459   180.83563550
 Q    230 175 173     1.487615541731   112.61482803    28.76758629
 Q    231 230 175     0.807527089329    24.53760953   209.63517316
 Q    222 221 154     2.333602365443   158.89483516    28.24386832
 Q    233 222 221     1.590377313721    77.59129015    72.91040823
 Q    233 222 221     0.845281018360    56.27409908    61.94390652
 Q     56  28  26     1.876113002993   116.56885147     8.11613407
 Q    236  56  28     1.666793328520   130.01539544   295.85877900
 Q    236  56  28     0.894091717890   150.53820639   282.86098312
 Q    105 104  17     3.206150339582   135.93763457   122.85955884
 Q    239 105 104     1.600593639872   116.98292250   324.77342894
 Q    239 105 104     0.859651092013    92.86164356   330.72788241
 Q    179  62  32     2.224005395677    81.42994252   258.95841967
 Q    242 179  62     1.480810588833    92.37021787   355.53843572
 Q    242 179  62     0.818413098624    69.72606671   343.28115949
 Q    164  51  50     2.705365040064   151.67759300   218.31151303
 Q    245 164  51     1.502364802570   122.23588364   331.61950190
 Q    245 164  51     0.812157620170   125.07477101     3.06635141
 Q    138 137  81     2.016407696871   110.60376964    25.90110236
 Q    248 138 137     1.616261117518   142.19289086   174.36937654
 Q    248 138 137     0.858137518117   164.94958963   174.80337056
 Q    219 218 128     2.694383046265   135.16280644   190.66120278
 Q    251 219 218     1.600437440202    72.22953599   156.48659455
 Q    251 219 218     0.865447860937    67.33393430   132.19713946
 Q    216 215 117     3.132810240024    87.42726446   237.54304260
 Q    254 216 215     1.447411482613    55.44247769   147.18588442
 Q    255 254 216     0.823771813065    28.58507876   200.63617829
 Q    191 137  81     3.090906016041    77.11744042   275.19274181
 Q    257 191 137     1.361543242060    89.52075993    71.80707559
 Q    257 191 137     0.761642960973    96.53921272   102.51310572
 Q    229 228 227     1.920702996301   120.40091314   132.50376371
 Q    260 229 228     1.460445137621   146.64766677   334.92488092
 Q    261 260 229     0.808269756950    26.64221719   173.12863260
 Q    109 107  17     2.989949832355   113.97123463   130.69399231
 Q    263 109 107     1.675171632998    86.07898017   131.67965743
 Q    263 109 107     0.882326470191   105.61487002   139.94750848
 Q    197 169 168     3.801854810484   118.95477902    15.19132573
 Q    266 197 169     1.556598856482    80.89876031    39.44920238
 Q    267 266 197     0.818840643837    23.06679402   177.20354961
 Q    139 137  81     2.856886417063    90.75185403   292.48464149
 Q    269 139 137     1.508177708362    89.33110956   117.52486053
 Q    269 139 137     0.835104783845   115.64075088   120.28645286
 Q    238 236  56     1.830245885120    92.18535007   297.34091014
 Q    272 238 236     1.583508762211   158.54611967   153.76518732
 Q    272 238 236     0.857204759669   173.75990372   266.04077688
 Q    215 117 116     2.298630026777    68.79114681    27.30485441
 Q    275 215 117     1.467344540318   162.63182583    29.98105515
 Q    275 215 117     0.806349800025   137.11507122    27.74163758
 Q     94  92  22     2.148162005064   119.18058839   141.17347188
 Q    278  94  92     1.621696642409    83.83364564   296.39630389
 Q    278  94  92     0.865216735853    86.54219928   274.29132645
 Q    144 143 134     4.188985557387   108.97485756   161.94285536
 Q    281 144 143     1.521906698849   110.87987387   348.00880443
 Q    282 281 144     0.826438140456    24.14769315   330.29082518
 Q    269 139 137     3.861476401585   129.68610601   342.54579373
 Q    284 269 139     1.593141550522    98.99749340   241.59532843
 Q    285 284 269     0.856270985144    22.96952989   101.60185887
 Q     54  53  26     2.628421579580   119.61792195   263.70559812
 Q    287  54  53     1.570127383367    68.90730995   208.74169250
 Q    287  54  53     0.847938677028    92.27058386   214.04407330
 Q    234 233 222     2.375478899085   133.22797180   221.90846665
 Q    290 234 233     1.539545387444    94.09564258   245.17783656
 Q    291 290 234     0.846049643933    24.74846461    59.29301776
 Q    146  66  65     2.822091423041    73.68673052   196.93051034
 Q    293 146  66     1.546253536778   118.66652950   327.71041269
 Q    294 293 146     0.848645980371    24.69626735    44.79018657
 Q    278  94  92     2.287662562530   124.10659985   145.80943469
 Q    296 278  94     1.560064101247    95.46187474   323.54609225
 Q    297 296 278     0.846226919922    25.89678148   316.79958871
 Q    155 135 134     2.449448917614   136.18396310   217.15471808
 Q    299 155 135     1.518749485597    70.16297941   334.05104401
 Q    299 155 135     0.816578226504    45.59371634   326.36308924
 Q    300 299 155     2.354485081711   156.43216860    87.40592008
 Q    302 300 299     1.597685826438    83.16630573    78.74815755
 Q    302 300 299     0.855686858611    72.30405978    98.68797087
 Q    145 144 143     2.256811910639   103.57375275   103.40873667
 Q    305 145 144     1.477464043556   132.72742266   276.30280507
 Q    306 305 145     0.821583836258    26.98520067   220.16608514
 Q     42  41  21     3.632808830643    90.84656460   257.00471426
 Q    308  42  41     1.561697794069   161.21027708   167.61115458
 Q    309 308  42     0.835703296631    23.66129487   310.84452398
 Q     94  92  22     3.011627467002   145.49074965   317.54619627
 Q    311  94  92     1.652936780400    78.30800668   349.85711797
 Q    312 311  94     0.887524647545    22.84970108   311.64898405
 Q    148 146  66     2.000849819452   118.14650789    37.40778713
 Q    314 148 146     1.646177390198   115.47306875    57.83891483
 Q    315 314 148     0.883515704444    21.71622271   175.95534322
 Q     62  32  23     2.616524412269   145.46914343   322.01254927
 Q    317  62  32     1.536033853794   145.10628292   131.91753026
 Q    317  62  32     0.843148859929   138.13344478    91.38944824
 Q    150 149 138     2.720753572083    90.19555842    77.22217984
 Q    320 150 149     1.516575088810   143.45576323   292.67160882
 Q    321 320 150     0.818901703503    25.40812122   354.33666631
 Q     74  31  29     1.869973261841   113.45487067   317.25508962
 Q    323  74  31     1.422778970888   134.11449206   187.59612403
 Q    323  74  31     0.811418511004   161.96734604   202.58029765
 Q     53  26   5     1.985598146655   117.15865709    28.12315562
 Q    326  53  26     1.499399879952   159.76732600   131.38859868
 Q    327 326  53     0.823346828499    25.84975990   213.28518338
 Q    282 281 144     2.693362211066   137.39595649   168.77760701
 Q    329 282 281     1.664031249707    68.11062470   127.39892178
 Q    329 282 281     0.887355622059    55.94661134   146.36628871
 Q     50  33  32     1.912955828032   121.72292499   263.45045874
 Q    332  50  33     1.571877857850   141.00527573   164.80481533
 Q    333 332  50     0.845221864365    23.06276780   117.10668023
 Q    239 105 104     2.620400732712    57.74603494   147.16820098
 Q    335 239 105     1.583161394173    66.09602501    60.65141559
 Q    336 335 239     0.860581198958    24.41535427   257.25155028
 Q    170 142 140     3.971158521137   108.96729038   341.69570274
 Q    338 170 142     1.543534904043   103.30270976   207.88422403
 Q    338 170 142     0.832406150866    96.25048529   184.87007820
 Q    169 168 167     1.934140636045   100.91361789   209.00338693
 Q    341 169 168     1.540551849176   161.81364416   258.57845959
 Q    342 341 169     0.827405583738    23.65069973   136.10078778
 Q    319 317  62     2.502878343028    81.70644100   194.48634757
 Q    344 319 317     1.601530517973    86.26094756    67.33030778
 Q    345 344 319     0.848881617188    21.94543368   195.07133094
 Q    250 248 138     2.553507391804    90.13596664   281.93078620
 Q    347 250 248     1.504925247313   103.61207298    41.64680721
 Q    347 250 248     0.833486652563   110.48990117    67.98061382
 Q    156 155 135     2.638200144038   135.27021430   258.88283947
 Q    350 156 155     1.562401996927    71.95389886   153.27188929
 Q    351 350 156     0.843208159353    25.30667246     7.64822305
 Q    104  17   6     1.930025906562    97.54411363   174.31364712
 Q    353 104  17     1.525024589966   118.96977792   187.29742623
 Q    353 104  17     0.843445315358   138.02924692   163.94224964
 Q    142 140  85     1.976486782147   128.52447549   248.95868111
 Q    356 142 140     1.516608057476   136.73514412   140.48708588
 Q    356 142 140     0.826861536172   161.33199323   146.73378464
 Q    340 338 170     2.185177338341    89.34165051    34.84889603
 Q    359 340 338     1.643228529450   110.91955051    15.02844814
 Q    359 340 338     0.872410453858   121.63134629    35.72649943
 Q    218 128  77     4.780146441271   113.37015566    93.41924737
 Q    362 218 128     1.597779709472   140.82811160   247.10869179
 Q    362 218 128     0.852173691216   128.86897564   275.94534002
 Q    325 323  74     2.088300744625   103.96748068   182.33947906
 Q    365 325 323     1.577656489861   143.81682944   347.34615302
 Q    366 365 325     0.861974477580    24.53614361   203.79414704
 Q    350 156 155     1.968501968503    73.77225394   352.66654199
 Q    368 350 156     1.556213352982   133.29891683   349.78216470
 Q    368 350 156     0.853111950450   157.51610202   345.18365317
 Q    289 287  54     1.975094934427   122.50618371   142.29704839
 Q    371 289 287     1.603402631905   135.44135422   194.77096735
 Q    371 289 287     0.860116271210   158.88950972   185.32427297
 Q    271 269 139     2.081970220728    86.45849379   232.34727220
 Q    374 271 269     1.523745385555   151.79463151   107.80701633
 Q    375 374 271     0.830000000000    24.47113314   214.93590767
 Q    146  66  65     2.982633064928   140.22867351   172.52133006
 Q    377 146  66     1.526761278000    86.26677897   312.91254250
 Q    378 377 146     0.830240928888    25.58373913    97.71088026
 Q    364 362 218     1.996997746619   100.81085001     5.61114708
 Q    380 364 362     1.497798384296   131.36298427   145.32969543
 Q    380 364 362     0.822435407798   152.92398035   121.84910262
 Q    290 234 233     2.064630717586   131.01961843    65.64182820
 Q    383 290 234     1.597059798505    91.17820096    47.84311251
 Q    384 383 290     0.845281018360    22.46719494   351.31076154
 Q    355 353 104     1.742555594522    98.92818842   302.89379137
 Q    386 355 353     1.571559734786   126.20799989   302.70095356
 Q    387 386 355     0.860058137570    24.13284191   196.30307167
 Q    338 170 142     2.680615600939    95.87271884    47.62743214
 Q    389 338 170     1.499799986665   100.84867278    72.36207689
 Q    390 389 338     0.802371485037    26.33531568   220.87319723
 Q    296 278  94     2.235732542144    99.35972398   151.61714039
 Q    392 296 278     1.611614097729    61.50124671   340.44796856
 Q    392 296 278     0.864522989862    64.45434031   315.17682207
 Q    376 375 374     2.428662183178    96.90656820    97.11263505
 Q    395 376 375     1.352368293033   159.36845274   171.65300829
 Q    395 376 375     0.768960337079   148.84556421   238.03785458
 Q    228 227 207     2.292618590172   150.96132842    52.98250610
 Q    398 228 227     1.510331089530    92.14995680   235.89348591
 Q    399 398 228     0.820792300159    26.42964301    19.90381359
 Q    218 128  77     2.173683509621   152.99190492   346.35652420
 Q    401 218 128     1.580221503461    73.31663162   248.84570891
 Q    401 218 128     0.846522297403    60.88545594   228.02127604
 Q     59  50  33     3.208161467258   137.49341874   311.41534142
 Q    404  59  50     1.614713596896    19.80355350   118.82166643
 Q    405 404  59     0.877097486030    23.51994189   200.82458142
 Q    306 305 145     2.495075149169   132.37816903    34.07476586
 Q    407 306 305     1.503861695769    90.38785388   192.32793428
 Q    408 407 306     0.835104783845    27.67545400   314.03702273
 Q    288 287  54     2.097927548797   139.83897133     2.65143099
 Q    410 288 287     1.523975065413    75.06851350   273.11058778
 Q    411 410 288     0.834326075345    25.19793415    38.16988943
 Q    286 285 284     2.209072203437   106.58742208   226.56026775
 Q    413 286 285     1.443641229669   137.94716245    76.53075503
 Q    414 413 286     0.825227241431    29.69306655   171.28545069
 Q    368 350 156     2.583873061898    79.37298316   131.27097576
 Q    416 368 350     1.548192494492    95.18331011   341.18663833
 Q    417 416 368     0.835882766900    23.57475223     0.92942305
 Q    138 137  81     2.033543704964   118.04750863   243.13990949
 Q    419 138 137     1.528594125332   109.75388552    95.51304000
 Q    420 419 138     0.844393273303    26.38263922   259.06658751
 Q    159 158  73     2.301238796822   136.95609818   217.43404183
 Q    422 159 158     1.585244460643    64.93625257    94.75750628
 Q    423 422 159     0.856621269874    22.71796804    52.88755264
 Q    308  42  41     2.495976762712    66.57935215   303.15331919
 Q    425 308  42     1.493284969455    68.98041513    19.07421684
 Q    426 425 308     0.819939022123    25.19698973   349.20948891
 Q    303 302 300     2.426643772786    92.18920262   276.39734861
 Q    428 303 302     1.512811951301    81.42924162   238.13925830
 Q    428 303 302     0.824317899842    79.28232695   263.32270516
 Q    330 329 282     2.480645077394   166.27485894   221.75292086
 Q    431 330 331     1.504194136407    73.71394733   248.22185281
 Q    431 330 331     0.820792300159    52.28316753   232.63671732
 Q    134  91  89     2.883626189366    96.94914214   244.98218963
 Q    434 134  91     1.556534612529    86.39786381    75.03871253
 Q    435 434 134     0.840297566342    24.91770805    58.61168098
 Q    141 140  85     2.274049251885   143.07933438    52.67567821
 Q    437 141 140     1.566843961599    73.65874829   221.71622052
 Q    438 437 141     0.845990543682    23.45610093   308.31171257
 Q    328 327 326     2.042498470012   103.55671733   111.41913257
 Q    440 328 327     1.629325013618   109.65214531     3.35531572
 Q    441 440 328     0.849058301885    23.76382899   230.17644997
 Q    313 312 311     1.982246200652   108.50921570   245.52605901
 Q    443 313 312     1.516608057476   135.23582747   317.14320813
 Q    444 443 313     0.820792300159    26.16091611   176.80397926
 Q    152  98  26     2.396956403442   119.38568195     8.25864529
 Q    446 152  98     1.538895707967    78.14314790    83.76550025
 Q    446 152  98     0.831023465373    70.24099747   107.35332419
 Q    380 364 362     2.940017006754    89.60574246   281.96954820
 Q    449 380 364     1.591383046284   148.44515770   269.20638480
 Q    450 449 380     0.849529281426    24.09841304    87.45862195
 Q    261 260 229     2.507149776140   112.60985911    23.71524304
 Q    452 261 260     1.516080472798    83.55446233   249.22972093
 Q    452 261 260     0.804114419719    60.22348097   238.93736714
 Q    418 417 416     1.880132974021    85.14166671   252.43064128
 Q    455 418 417     1.656170281100   144.00207914   283.78941224
 Q    455 418 417     0.890898422942   162.19732864   311.54295430
 Q     62  32  23     1.920364548725   108.82662012   179.49329125
 Q    458  62  32     1.606673582281   166.83425078   261.15197024
 Q    458  62  32     0.867006343691   157.88712948   338.48591871
 Q    319 317  62     1.902104098098   113.13055672   313.39455305
 Q    461 319 317     1.557690598290   131.18909861   339.32297430
 Q    462 461 319     0.861684396981    26.78696238   169.15130669
 Q     42  41  21     2.307336126359   147.14078024   144.15379102
 Q    464  42  41     1.552030927527    70.56756317   158.28434295
 Q    464  42  41     0.854458893101    44.86742006   156.24496808
 Q     95  19  17     1.836627343802    94.99932643   189.89538110
 Q    467  95  19     1.570795976567   166.68371253    76.38631976
 Q    467  95  19     0.857146428564   169.40110892   249.67337042
 Q    159 158  73     3.047129797039   112.07402821   129.84796021
 Q    470 159 158     1.542368308803    39.15332356   323.42300135
 Q    470 159 158     0.824924238946    63.03258123   330.98419109
 Q    417 416 368     2.547626346229   148.51120690   131.55034898
 Q    473 417 416     1.567194946393    64.09021536   188.72194849
 Q    473 417 416     0.851528038294    48.36838575   165.43566506
 Q    427 426 425     2.056550509956    81.67321783    94.12150497
 Q    476 427 426     1.550354798103   166.80453559    10.65906965
 Q    476 427 426     0.833546639367   151.45133201   305.67066452
 Q    201 200 113     2.362816116417   111.19284537    36.14144200
 Q    479 201 200     1.531208672912   130.00655838    83.16068667
 Q    480 479 201     0.826861536172    25.04002572   254.78292007
 Q    410 288 287     2.667358243656   154.92669692   126.66602096
 Q    482 410 288     1.517959156236    62.84394297   186.51882100
 Q    483 482 410     0.833126641034    25.57949358   311.08616850
 Q    133 132 131     1.860134403746   101.22281246   137.77707728
 Q    485 133 132     1.542562802611   155.65844926   313.21467829
 Q    485 133 132     0.838749068554   166.40938248   240.43536631
 Q    350 156 155     2.134057168869   139.12164254   337.14879997
 Q    488 350 156     1.572418519352    88.81152838   232.70517764
 Q    489 488 350     0.861452262171    25.00514790    67.79165150
 Q    109 107  17     2.418222487696   117.07861953   316.12676565
 Q    491 109 107     1.507846145998   128.73570770   259.16825427
 Q    491 109 107     0.834326075345   142.53459676   291.06379472
 Q    349 347 250     1.903339171036    95.87927224   148.96148020
 Q    494 349 347     1.450310311623   155.48565919   168.63408059
 Q    494 349 347     0.806287789812   175.99955596    33.32115323
 Q    285 284 269     2.975331914258    82.97656750   249.84426934
 Q    497 285 284     1.529019293534   129.61212292    23.84089884
 Q    498 497 285     0.823771813065    25.08079279   236.31043128
 Q    280 278  94     2.110592333920   115.91212462   276.39222150
 Q    500 280 278     1.549645120665   129.73648087   232.60181864
 Q    501 500 280     0.845990543682    25.79040966   178.27929023
 Q    121 119 109     2.117545749211   110.01673712     5.73871515
 Q    503 121 119     1.521479543076   155.04444273    68.97700495
 Q    503 121 119     0.827768083463   172.84837268   341.26207890
 Q    388 387 386     2.461178579461   136.42372743   229.11468633
 Q    506 388 387     1.451723114096   117.95645041     6.75686204
 Q    507 506 388     0.802371485037    26.61425987   211.23130904
 Q    273 272 238     2.317110269279   151.88447154   149.73162394
 Q    509 273 272     1.518716563418    80.34822549   217.97452123
 Q    510 509 273     0.836062198643    24.85832345   313.47676259
 Q    180 179  62     2.353741702057   140.07419626    17.72737367
 Q    512 180 179     1.545606677004    68.44271353   283.60772361
 Q    513 512 180     0.843148859929    24.78891673   310.00605452
 Q    167 133 132     2.096735557957    71.95973069   114.74296402
 Q    515 167 133     1.582971888569    79.63784278   104.40768054
 Q    515 167 133     0.849058301885    71.69611179   125.41705803
 Q    482 410 288     2.573829831205   128.85742619     5.86956122
 Q    518 482 410     1.380543371285    73.26419670   264.78776123
 Q    519 518 482     0.801810451416    31.19319191   312.77625883
 Q    186 185 150     2.067728221987   124.35110006    83.00542618
 Q    521 186 185     1.557241150240    88.86466924   149.13009245
 Q    521 186 185     0.833666600027    70.26057567   163.95771145
 Q    335 239 105     2.096210867255   118.61410917   185.56524498
 Q    524 335 239     1.503961435676    62.66416020    58.71381955
 Q    524 335 239     0.831745153277    54.64773500    89.54599050
 Q    419 138 137     2.364762144487    89.79983330   207.11781424
 Q    527 419 138     1.568884954355    74.85812035    38.75686597
 Q    528 527 419     0.837854402626    21.85767232   350.62762966
 Q    501 500 280     2.051852821233   162.68188066   243.31343179
 Q    530 501 500     1.571273368959    79.79684083   131.71287841
 Q    531 530 501     0.858195781859    24.24739360   281.46799579
 Q    208 206  42     1.894492016346   107.28841978   289.43041131
 Q    533 208 206     1.580949082039   136.07464295     2.71927769
 Q    534 533 208     0.867006343691    24.32578631   164.77394517
 Q    133 132 131     2.090454496037    84.84282267   250.40548403
 Q    536 133 132     1.529477034806   131.07557534   137.42058669
 Q    536 133 132     0.844866853415   149.50183683   166.53266485
 Q    184 183 182     2.099857137998    95.22679652    91.73428116
 Q    539 184 183     1.528430567608   153.41294623   226.96638774
 Q    539 184 183     0.826680107418   151.69098184   169.65199872
 Q    253 251 219     3.306932113001   117.20441401   270.08673242
 Q    542 253 251     1.559422970204    35.32392585   108.02068001
 Q    543 542 253     0.844748483278    23.19950743   171.85846506
 Q    341 169 168     2.226701596532    81.26154892   297.61864068
 Q    331 329 282     1.532155344604    88.93794370   144.98167801
 Q    545 341 169     0.857962703152   151.55562034   359.13974154
 Q    547 545 341     1.938091845089   126.56957577   351.08251362
 Q    548 547 545     1.440069442770   149.27843917    13.50280283
 Q    549 548 547     0.795361553006    28.48698852   189.25724971
 Q    241 239 105     1.983683442488   129.12701754   327.49503759
 Q    551 241 239     1.608757284366   161.87414159   106.64359535
 Q    551 241 239     0.864985549012   174.30889145   259.13815446
 Q    342 341 169     2.236604569431   117.89056528   114.00660945
 Q    554 342 341     1.610217376630   166.61551947   329.98848734
 Q    555 554 342     0.862438403598    21.99917989   251.99217672
 Q    502 501 500     2.004918950980   102.43037912   131.02956401
 Q    557 502 501     1.461540283400   143.11655260    55.74874963
 Q    558 557 502     0.808579000469    26.51165445   224.45411419
 Q    454 452 261     1.901446817558   105.58547895   266.65887980
 Q    560 454 452     1.577244432547   146.70260769   102.96638089
 Q    561 560 454     0.862090482490    24.57095921   176.88089516
 Q    238 236  56     2.063055985668   140.63160347   203.51940383
 Q    563 238 236     1.474381226142   148.96445598   230.07307764
 Q    564 563 238     0.805853584716    27.16274329   234.30375328
 Q    283 282 281     2.352403026694    99.41121587   193.25501731
 Q    566 283 282     1.431397918121   103.19285684   230.96143500
 Q    567 566 283     0.806597793203    27.85357340   204.56700646
 Q     96  95  19     2.252309925388   167.55325419   100.85610958
 Q    569  96  95     1.506851021170    84.10962518   125.47978061
 Q    569  96  95     0.852467008159    67.31446743   148.75560152
 Q    465 464  42     2.452957398733   148.30876995   155.37869901
 Q    572 465 464     1.491241093854    98.49082136   212.14332321
 Q    572 465 464     0.817679643870    74.00163539   218.86292882
 Q    479 201 200     3.106798995751    75.54988323   158.56397630
 Q    575 479 201     1.555667059496    98.40430876   309.26945064
 Q    576 575 479     0.845103543952    23.49547986   120.10703959
 Q    253 251 219     2.182131985009    89.42961811   191.42986218
 Q    578 253 251     1.546770829826   153.32800792   193.72532731
 Q    578 253 251     0.839166252896   156.43775110   250.99712221
 Q    524 335 239     2.557107741179    85.23789704   188.21509333
 Q    581 524 335     1.444022160495   146.31097989    17.59912647
 Q    582 581 524     0.806287789812    27.43005191   154.33246118
 Q    268 267 266     2.270198229230   105.61589608   220.95202222
 Q    584 268 267     1.490838690134   124.83753597    89.68410093
 Q    584 268 267     0.825408989532   148.92313859    70.84958965
 Q     84  83  27     2.216303228351    78.17333503   122.42810931
 Q    587  84  83     1.561729810178   106.82047123   160.31778049
 Q    587  84  83     0.846286003665   117.74589638   184.26924847
 Q    346 345 344     1.944222209522   103.06191411   125.54093100
 Q    590 346 345     1.492514656544   160.14009879    82.83302148
 Q    590 346 345     0.823528991597   170.50761062   300.10477106
 Q    351 350 156     2.178187319768    84.94099540   131.66602106
 Q    593 351 350     1.574611063088    94.10298485   104.04807367
 Q    594 593 351     0.842436941260    22.76220466    60.69285608
 Q    583 582 581     2.115301396965   103.58117509   108.27194324
 Q    596 583 582     1.506452787179   159.58739866   115.36219672
 Q    597 596 583     0.821035931004    25.66780628   190.40492630
 Q    406 405 404     1.850783617822    80.42214500   261.61122156
 Q    599 406 405     1.501599147576   127.80126525   186.21547331
 Q    599 406 405     0.834805366538   155.05397557   192.35250284
 Q    139 137  81     2.037400304309    91.12040327    59.65407443
 Q    602 139 137     1.549709650225   129.98285046    79.79605504
 Q    603 602 139     0.845517592957    24.53460670   188.79134317
 Q    314 148 146     2.757208733484   102.07115897   193.83127331
 Q    605 314 148     1.614032217770   105.58458327   160.17054722
 Q    605 314 148     0.863191751582   103.28223091   136.70722609
 Q    607 605 314     2.090956718825   113.15426600   321.33494661
 Q    608 607 605     1.536424420530   144.60686369    47.21632677
 Q    608 607 605     0.821948903521   166.82181281    67.28277240
 Q    382 380 364     2.210022624319    82.57771598   190.31327675
 Q    611 382 380     1.581834378182   157.08052238   247.58231079
 Q    612 611 382     0.854634424769    23.79211456   114.40477420
 Q    164  51  50     2.700092591005   143.72625078    22.77734393
 Q    614 164  51     1.570636813525    72.60554397   109.61198704
 Q    615 614 164     0.836241591886    23.72824452    22.82525417

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.095552065650     0.00000000     0.00000000
 H      1   2   0     2.056504829838    98.41962812     0.00000000
 C      1   2   3     2.906064570912   115.76237227   242.13728740
 H      4   1   2     2.097851361506   107.94526953    59.58002065
 H      4   1   2     2.018029327770   101.24345734   175.96662928
 C      4   1   2     2.837736996633   109.76714036   290.80445943
 H      7   4   1     2.001415362896   107.96338993    55.68835671
 H      7   4   1     2.015993283362   110.51781416   296.43290219
 C      7   4   1     2.831690138309   114.73413152   171.42413897
 H     10   7   4     2.080845055317   101.78859784    73.56919019
 H     10   7   4     2.092909018275   113.66740068   310.95517167
 O     10   7   4     2.671473961160   108.32712888   187.72728059
 H     13  10   7     1.822875709798   115.00402666   161.66166053
 O      1   2   3     2.789635199373   107.65218987   107.81584111
 H     15   1   2     1.838092616057   108.73536347   315.29884102
 O      6   4   1     5.349427180450   177.12984341   323.30467058
 H     17   6   4     1.749706805590    80.86767056    67.04571047
 H     17   6   4     1.801891276361    89.66461466   170.96076765
 O     14  13  10     5.615794254505   101.61806836    75.49921030
 H     20  14  13     1.795339283740   108.75158123   285.23237231
 H     20  14  13     1.825322852408   100.90217589    45.29856757
 O      8   7   4     6.349704773387   112.88985200   240.91168633
 H     23   8   7     1.771914282912    82.82345529     2.63946462
 H     23   8   7     1.828645710916    91.21948412   111.32763380
 O      5   4   1     5.001245095073   134.80464084   273.28804056
 H     26   5   4     1.847104590546    92.20435212   244.10434702
 H     26   5   4     1.815022681533    85.67717372   355.82421555
 O      3   1   2     6.494282442042   156.51006542    50.78713098
 H     29   3   1     1.794145441682    54.07004552   345.99542957
 H     29   3   1     1.778150957632    46.53282404   150.91545562
 O     23   8   7     4.884019036974    56.70679210   237.55494765
 H     32  23   8     1.800404280859    85.64455093    50.54721166
 H     32  23   8     1.912828548723    20.10458197   256.50993733
 O     24  23   8     4.778354791108   152.08096020    68.14829132
 H     35  24  23     1.877212509296   108.29272858    76.14946144
 H     35  24  23     1.845460527389    80.88472830   341.91436155
 O     29   3   1     6.329454253382   152.69176999   159.54796680
 H     38  29   3     1.794642972387     9.81683886   130.06264315
 H     38  29   3     1.844299129837   118.93212999   153.05015744
 O     21  20  14     6.327084178420    86.66403069   235.81989801
 H     41  21  20     2.013866520625   106.49674976   300.68499954
 H     41  21  20     1.878543663550    15.87473699   217.26757384
 O     21  20  14     3.672151688380   158.73836359    12.95903265
 H     44  21  20     1.864423378934   108.02993701   304.07117926
 H     44  21  20     1.767676936992   118.80752386   186.41351759
 O     39  38  40     4.775925312241   118.13253900   297.26809296
 H     47  39  38     1.791755371205    81.90820009   346.25118930
 H     47  39  38     1.882436628892    71.47441811   227.04489125
 O     33  32  23     4.537310759135   132.10218688    78.26226843
 H     50  33  32     1.833910817434   117.05095362    60.89036121
 H     50  33  32     1.756632331077    58.12842893   149.50234405
 O     26   5   4     5.237133153419    73.43503380   141.97193017
 H     53  26   5     1.816694290392   114.47746829   140.82308659
 H     53  26   5     1.871878426029    17.41239761    70.53556862
 O     28  26   5     4.466154933369   159.08540858   163.42958265
 H     56  28  26     1.857034554467    91.86537057   269.42137343
 H     56  28  26     1.761605904964   130.26668249   150.52742441
 O     50  33  32     6.030121719288    79.45314228   341.84145198
 H     59  50  33     1.940722058702   104.17113712    90.37292065
 H     59  50  33     1.857803592518    42.81028817   351.15475653
 O     32  23   8     5.425423147702   109.48853190   219.48758350
 H     62  32  23     1.864231831866    13.02572854   196.90766873
 H     62  32  23     1.840810540717    98.89216934    66.58189924
 O     29   3   1     6.040771994077    90.18254315   263.63433981
 H     65  29   3     1.804762660275    88.68615561   262.32114760
 H     65  29   3     1.895763612990    13.30313803   102.72111013
 O     14  13  10     3.172601994869   162.25190944    78.64075760
 H     68  14  13     1.920467596361    93.10443294   357.74768300
 H     68  14  13     1.787565058347   111.07241533   248.02223432
 O     57  56  28     3.707332523241   164.95352746    41.50461066
 H     71  57  56     1.845654022595   118.65406902   317.63685104
 H     71  57  56     1.789860968624   135.63506774   130.66946087
 O     31  29   3     3.965814400827   153.76552780   197.76817164
 H     74  31  29     1.857899699892    72.50985485   102.91796012
 H     74  31  29     1.877307623045   103.04558077   209.76704244
 O     68  14  13     6.218003067384    85.47006883   158.07342660
 H     77  68  14     1.841295462235    33.48118174    10.84059115
 H     77  68  14     1.881867429676   137.14744101   358.25588018
 O     18  17   6     4.009159879622   170.40867097    79.70135887
 H     80  18  17     1.810195877981   112.60025956   100.86412438
 H     80  18  17     1.808024550156   108.91200211   334.28979457
 O     27  26   5     3.295825404185   177.64549886   226.13351238
 H     83  27  26     1.862123513693   127.88264272   124.23372816
 H     83  27  26     1.800503452099   114.89058176   354.38160918
 O     75  74  31     3.698991080793   159.77519992   359.21083083
 H     86  75  74     1.821797925683   161.75587649   325.33360751
 H     86  75  74     1.837995472986   104.89566589   141.70932981
 O     25  23   8     3.390729024961   161.33690447    30.10025129
 H     89  25  23     1.841586353855   118.25963547   351.11605561
 H     89  25  23     1.758257902119   124.72114353   128.04366926
 O     22  20  14     3.442674420842   166.58724301    77.61374880
 H     92  22  20     1.819738565238   127.19768711   215.56613908
 H     92  22  20     1.756632331077    99.71603836    93.26735602
 O     19  17   6     3.605862886983   163.95809039    90.95534443
 H     95  19  17     1.801593975447   103.02199456    68.81280402
 H     95  19  17     1.869683233238   105.01178084   313.34740466
 O     26   5   4     5.582117936732   131.11199024    91.22669523
 H     98  26   5     1.846331096127    28.77962300   334.38910369
 H     98  26   5     1.890292966749   107.93093216    58.82268906
 O     30  29   3     4.005639964846   161.03165516   174.24639041
 H    101  30  29     1.859340714380   131.05887039    23.62624851
 H    101  30  29     1.808715709936   114.36848490   250.54416709
 O     17   6   4     5.787932226897   100.52733817   273.28953002
 H    104  17   6     1.861931730026   149.46192224    55.21475547
 H    104  17   6     1.821503873881    51.16768085    25.20439693
 O     17   6   4     5.304242793806   148.90902666   336.81791816
 H    107  17   6     1.837898324781    17.46886502   165.90048410
 H    107  17   6     1.897269980818   123.99372974   183.87803643
 O     16  15   1     3.693919170033   145.39722931   124.36212274
 H    110  16  15     1.886889415584    99.91275948   302.83842052
 H    110  16  15     1.799213799608    96.61205982    54.41827273
 O     72  71  57     3.825750441445   168.73639253   212.99715288
 H    113  72  71     1.868250196136   117.41656326    21.98442763
 H    113  72  71     1.826887303394   131.79907006   187.23065028
 Q     84  83  27     4.343657915605   155.73569944   291.24542567
 Q    116  84  83     2.704421923864    73.67202086   219.82297399
 Q    116  84  83     1.546461165876    49.72931901   200.64690112
 Q    109 107  17     8.554429328495   143.84403841    66.59468143
 Q    119 109 107     2.898990176666    57.30089060    16.23763877
 Q    119 109 107     1.572111316178    34.46325508    18.54648153
 Q     46  44  21     4.568488653967   156.51009335   322.26169259
 Q    122  46  44     2.740037730441    76.77397029   235.95888247
 Q    123 122  46     1.514377051424    28.24621635   306.59265657
 Q    105 104  17    10.522652831847   169.80366319   275.85592071
 Q    125 105 104     3.005734018907   148.39634361   318.13614943
 Q    125 105 104     1.627360347644   130.45812772   294.99314665
 Q     77  68  14     7.719826159737   120.83558755   230.10647028
 Q    128  77  68     3.035114316795    76.73775390   154.37865023
 Q    129 128  77     1.623955479690    23.05394575   108.72917886
 Q     81  80  18     5.416134442804   116.10833448   303.49739782
 Q    131  81  80     3.088184874386    94.53701083   328.05680508
 Q    132 131  81     1.631196011551    22.35605918   252.69135419
 Q     91  89  25     7.537022905626   150.14626532    36.76117907
 Q    134  91  89     2.802279720127    61.61156864    87.56609621
 Q    135 134  91     1.559338983034    26.53974843     3.43831584
 Q     81  80  18     5.589821403475   118.70181508   144.21564378
 Q    137  81  80     2.951846585002   141.03066442   319.05892977
 Q    137  81  80     1.608044796022   121.11968308   336.40735143
 Q     85  83  27     8.091162071970   161.14962893   172.06656505
 Q    140  85  83     2.863231321761    75.60589739   229.26463912
 Q    140  85  83     1.571429715748    67.32109428   204.75051427
 Q    134  91  89     3.578574534481    90.48171405    11.56332854
 Q    143 134  91     3.044512432853   100.96667525   209.52926673
 Q    144 143 134     1.618338335832    22.93979243   131.50336240
 Q     66  65  29     5.007916873701   113.57396829   276.96973094
 Q    146  66  65     2.941970411842   128.08402928   353.47550098
 Q    146  66  65     1.606711793751   107.71485420   338.04017313
 Q    138 137  81     7.624125790254   103.57482220   143.07101614
 Q    149 138 137     2.950697076650    57.21380774   311.33328272
 Q    149 138 137     1.614472124940    37.99616259   291.01271993
 Q     98  26   5     9.488533019137   100.56946365   172.03942107
 Q    152  98  26     2.948578388162    74.06765683   205.85922907
 Q    152  98  26     1.605043984098    48.97673956   209.65171929
 Q    135 134  91     8.497907432432   121.71829827   140.92436297
 Q    155 135 134     2.975643682198    38.31708648   333.03216476
 Q    155 135 134     1.600253296195    52.78952500     1.71966465
 Q     73  71  57     5.297843087831   124.33775098   231.97603402
 Q    158  73  71     2.923889409292    60.24470723    71.64953267
 Q    159 158  73     1.608155829669    25.96567118    84.75304543
 Q    149 138 137     7.477037630100   100.42307824   180.64975598
 Q    161 149 138     3.065902302376    74.56939177    49.06591644
 Q    161 149 138     1.635350260516    67.41185361    70.39305929
 Q     51  50  33     4.912233949415   152.66618454   197.76418706
 Q    164  51  50     2.874185857503    58.31057862   286.54146056
 Q    165 164  51     1.563569954941    25.48460044   320.03301501
 Q    133 132 131     6.757957635538    86.46190262   184.03409975
 Q    167 133 132     3.000204341241    83.28694848   280.83171461
 Q    168 167 133     1.630210559935    23.98977961   141.67218409
 Q    142 140  85     4.145354521897    90.22615040   325.29003070
 Q    170 142 140     3.097133727132   126.68835116   177.10588804
 Q    170 142 140     1.669602716419   145.42479392   159.93024696
 Q     48  47  39     5.868839552501    85.24298915   199.66293576
 Q    173  48  47     2.880887336217    81.26149950   188.93453432
 Q    173  48  47     1.556588419699    87.76194748   165.15684245
 Q     76  74  31     6.290489290529    94.30438263   102.30127390
 Q    176  76  74     2.808326324702   136.88899738   202.85598084
 Q    177 176  76     1.561055624025    25.91345350   326.84801028
 Q     62  32  23     7.386291391751   155.17940753   171.11956913
 Q    179  62  32     2.876421418529    83.49325071    72.18501847
 Q    179  62  32     1.584893379185   104.71704987    86.19901434
 Q    154 152  98     3.724678493424    92.18408987    27.44353053
 Q    182 154 152     2.966388532297   144.70248070   221.56064650
 Q    183 182 154     1.620102673598    24.59266479   188.43942831
 Q    150 149 138     4.413309638592   128.91722854   192.95169067
 Q    185 150 149     2.961388371389    64.09346298   244.71002342
 Q    185 150 149     1.622745583469    48.81081199   220.85606914
 Q     38  29   3     6.284269980976    99.03004231   306.03258999
 Q    188  38  29     2.989233763987    16.52125175   277.57171150
 Q    189 188  38     1.621644894484    23.94549269   174.70438341
 Q    137  81  80     8.426229286984    90.28236072   170.28181146
 Q    191 137  81     2.798709285834    68.30308452   101.57282833
 Q    192 191 137     1.562998871261    26.66210061   313.96456067
 Q    158  73  71     7.629697596190   151.17553368   231.75993184
 Q    194 158  73     2.958251434364    41.05065190    95.13572522
 Q    195 194 158     1.577213930426    22.23497174   291.55589416
 Q    169 168 167     9.937498204570   117.00655017   179.84506471
 Q    197 169 168     2.962051528509    57.36741019   134.88845870
 Q    198 197 169     1.603485796657    23.94049349   261.64401402
 Q    113  72  71     3.726068433010    88.09496108   288.48835642
 Q    200 113  72     2.766303470540   146.16669852   223.49585121
 Q    201 200 113     1.512961524972    27.38143319   171.78902890
 Q     47  39  38     7.501689131695   123.29525661    63.04775100
 Q    203  47  39     2.941849025898    42.21105515    60.85158109
 Q    203  47  39     1.544150254295    55.67973597    85.97695782
 Q     42  41  21     5.723593330324    93.80860188    76.43803942
 Q    206  42  41     2.923339754356   113.72535064   202.36563246
 Q    206  42  41     1.592984209083    95.29009910   184.65752283
 Q    159 158  73     8.788445616319   116.53628829   185.82542727
 Q    209 159 158     2.865911579379    43.66148133    26.06204967
 Q    209 159 158     1.574381186427    54.31957232    55.86281161
 Q    190 189 188     4.040656944795   103.23211707   198.96757828
 Q    212 190 189     2.999132903433   141.49474892   344.64795637
 Q    213 212 190     1.629114914566    23.49179678   240.77571825
 Q    117 116  84     4.111359679488   154.71519132   120.11043255
 Q    215 117 116     2.925476721222    94.51778566   124.12431507
 Q    216 215 117     1.604932735164    25.94264776    76.36803228
 Q    128  77  68    10.133109062586    73.33322004   286.82204123
 Q    218 128  77     2.942759298426    17.09334940   326.10212436
 Q    219 218 128     1.585231321557    23.59596326   327.67387792
 Q    154 152  98     4.193872406379    84.22713231   304.06759394
 Q    221 154 152     3.006803104489   118.02208079   352.15381914
 Q    222 221 154     1.639929555496    23.89044294   234.74849655
 Q    168 167 133     4.690481467508   162.49576003   167.09967270
 Q    224 168 167     2.972942234812    80.39716720   229.43834255
 Q    225 224 168     1.564939705493    23.54071916   312.73954289
 Q    207 206  42     6.991195008659    80.06413562   212.23780111
 Q    227 207 206     2.837485301480    70.09695587   331.40114967
 Q    228 227 207     1.560826847644    24.81351421   228.75178819
 Q    175 173  48     3.990947693723    82.04679459   180.83563550
 Q    230 175 173     2.811185966437   112.61482803    28.76758629
 Q    231 230 175     1.526005044554    24.53760953   209.63517316
 Q    222 221 154     4.409869376158   158.89483516    28.24386832
 Q    233 222 221     3.005377572535    77.59129015    72.91040823
 Q    233 222 221     1.597349630903    56.27409908    61.94390652
 Q     56  28  26     3.545339771946   116.56885147     8.11613407
 Q    236  56  28     3.149782912751   130.01539544   295.85877900
 Q    236  56  28     1.689588485420   150.53820639   282.86098312
 Q    105 104  17     6.058746085988   135.93763457   122.85955884
 Q    239 105 104     3.024683631055   116.98292250   324.77342894
 Q    239 105 104     1.624505134632    92.86164356   330.72788241
 Q    179  62  32     4.202761118193    81.42994252   258.95841967
 Q    242 179  62     2.798326469105    92.37021787   355.53843572
 Q    242 179  62     1.546576620814    69.72606671   343.28115949
 Q    164  51  50     5.112399018006   151.67759300   218.31151303
 Q    245 164  51     2.839058030099   122.23588364   331.61950190
 Q    245 164  51     1.534755479698   125.07477101     3.06635141
 Q    138 137  81     3.810458321417   110.60376964    25.90110236
 Q    248 138 137     3.054290873014   142.19289086   174.36937654
 Q    248 138 137     1.621644894484   164.94958963   174.80337056
 Q    219 218 128     5.091646057321   135.16280644   190.66120278
 Q    251 219 218     3.024388456456    72.22953599   156.48659455
 Q    251 219 218     1.635459440358    67.33393430   132.19713946
 Q    216 215 117     5.920153383190    87.42726446   237.54304260
 Q    254 216 215     2.735211305232    55.44247769   147.18588442
 Q    255 254 216     1.556703123536    28.58507876   200.63617829
 Q    191 137  81     5.840965876008    77.11744042   275.19274181
 Q    257 191 137     2.572943846985    89.52075993    71.80707559
 Q    257 191 137     1.439296608068    96.53921272   102.51310572
 Q    229 228 227     3.629602647611   120.40091314   132.50376371
 Q    260 229 228     2.759841343720   146.64766677   334.92488092
 Q    261 260 229     1.527408482967    26.64221719   173.12863260
 Q    109 107  17     5.650186337315   113.97123463   130.69399231
 Q    263 109 107     3.165615613679    86.07898017   131.67965743
 Q    263 109 107     1.667355389371   105.61487002   139.94750848
 Q    197 169 168     7.184464392746   118.95477902    15.19132573
 Q    266 197 169     2.941545539125    80.89876031    39.44920238
 Q    267 266 197     1.547384564176    23.06679402   177.20354961
 Q    139 137  81     5.398732923969    90.75185403   292.48464149
 Q    269 139 137     2.850042830089    89.33110956   117.52486053
 Q    269 139 137     1.578119334594   115.64075088   120.28645286
 Q    238 236  56     3.458663480614    92.18535007   297.34091014
 Q    272 238 236     2.992397891244   158.54611967   153.76518732
 Q    272 238 236     1.619882236469   173.75990372   266.04077688
 Q    215 117 116     4.343781233816    68.79114681    27.30485441
 Q    275 215 117     2.772879325305   162.63182583    29.98105515
 Q    275 215 117     1.523780290189   137.11507122    27.74163758
 Q     94  92  22     4.059437880866   119.18058839   141.17347188
 Q    278  94  92     3.064562526452    83.83364564   296.39630389
 Q    278  94  92     1.635022677247    86.54219928   274.29132645
 Q    144 143 134     7.916035482414   108.97485756   161.94285536
 Q    281 144 143     2.875986862204   110.87987387   348.00880443
 Q    282 281 144     1.561741752089    24.14769315   330.29082518
 Q    269 139 137     7.297132871596   129.68610601   342.54579373
 Q    284 269 139     3.010601223057    98.99749340   241.59532843
 Q    285 284 269     1.618117658346    22.96952989   101.60185887
 Q     54  53  26     4.966996949894   119.61792195   263.70559812
 Q    287  54  53     2.967110749935    68.90730995   208.74169250
 Q    287  54  53     1.602371877942    92.27058386   214.04407330
 Q    234 233 222     4.489004556180   133.22797180   221.90846665
 Q    290 234 233     2.909319153011    94.09564258   245.17783656
 Q    291 290 234     1.598802122736    24.74846461    59.29301776
 Q    146  66  65     5.332979914435    73.68673052   196.93051034
 Q    293 146  66     2.921995718118   118.66652950   327.71041269
 Q    294 293 146     1.603708487554    24.69626735    44.79018657
 Q    278  94  92     4.323055730006   124.10659985   145.80943469
 Q    296 278  94     2.948093902719    95.46187474   323.54609225
 Q    297 296 278     1.599137125804    25.89678148   316.79958871
 Q    155 135 134     4.628787633320   136.18396310   217.15471808
 Q    299 155 135     2.870020593811    70.16297941   334.05104401
 Q    299 155 135     1.543109215015    45.59371634   326.36308924
 Q    300 299 155     4.449331990837   156.43216860    87.40592008
 Q    302 300 299     3.019188660015    83.16630573    78.74815755
 Q    302 300 299     1.617013819171    72.30405978    98.68797087
 Q    145 144 143     4.264756446878   103.57375275   103.40873667
 Q    305 145 144     2.792002415036   132.72742266   276.30280507
 Q    306 305 145     1.552568446584    26.98520067   220.16608514
 Q     42  41  21     6.865013786807    90.84656460   257.00471426
 Q    308  42  41     2.951181134739   161.21027708   167.61115458
 Q    309 308  42     1.579250359848    23.66129487   310.84452398
 Q     94  92  22     5.691151130028   145.49074965   317.54619627
 Q    311  94  92     3.123597831642    78.30800668   349.85711797
 Q    312 311  94     1.677178520965    22.84970108   311.64898405
 Q    148 146  66     3.781058193870   118.14650789    37.40778713
 Q    314 148 146     3.110824435328   115.47306875    57.83891483
 Q    315 314 148     1.669602716419    21.71622271   175.95534322
 Q     62  32  23     4.944514561908   145.46914343   322.01254927
 Q    317  62  32     2.902683316102   145.10628292   131.91753026
 Q    317  62  32     1.593320435394   138.13344478    91.38944824
 Q    150 149 138     5.141479129124    90.19555842    77.22217984
 Q    320 150 149     2.865911579379   143.45576323   292.67160882
 Q    321 320 150     1.547499950222    25.40812122   354.33666631
 Q     74  31  29     3.533737342635   113.45487067   317.25508962
 Q    323  74  31     2.688662604080   134.11449206   187.59612403
 Q    323  74  31     1.533358765792   161.96734604   202.58029765
 Q     53  26   5     3.752236709200   117.15865709    28.12315562
 Q    326  53  26     2.833455138344   159.76732600   131.38859868
 Q    327 326  53     1.555900019096    25.84975990   213.28518338
 Q    282 281 144     5.089716958368   137.39595649   168.77760701
 Q    329 282 281     3.144563340232    68.11062470   127.39892178
 Q    329 282 281     1.676859109087    55.94661134   146.36628871
 Q     50  33  32     3.614962621268   121.72292499   263.45045874
 Q    332  50  33     2.970418667312   141.00527573   164.80481533
 Q    333 332  50     1.597237846051    23.06276780   117.10668023
 Q    239 105 104     4.951839745953    57.74603494   147.16820098
 Q    335 239 105     2.991741460784    66.09602501    60.65141559
 Q    336 335 239     1.626262782032    24.41535427   257.25155028
 Q    170 142 140     7.504402039337   108.96729038   341.69570274
 Q    338 170 142     2.916858246790   103.30270976   207.88422403
 Q    338 170 142     1.573019657329    96.25048529   184.87007820
 Q    169 168 167     3.654996106613   100.91361789   209.00338693
 Q    341 169 168     2.911221090049   161.81364416   258.57845959
 Q    342 341 169     1.563569954941    23.65069973   136.10078778
 Q    319 317  62     4.729754614846    81.70644100   194.48634757
 Q    344 319 317     3.026454074087    86.26094756    67.33030778
 Q    345 344 319     1.604153776606    21.94543368   195.07133094
 Q    250 248 138     4.825429651454    90.13596664   281.93078620
 Q    347 250 248     2.843896569445   103.61207298    41.64680721
 Q    347 250 248     1.575061509622   110.48990117    67.98061382
 Q    156 155 135     4.985475758703   135.27021430   258.88283947
 Q    350 156 155     2.952511885283    71.95389886   153.27188929
 Q    351 350 156     1.593432495066    25.30667246     7.64822305
 Q    104  17   6     3.647220394775    97.54411363   174.31364712
 Q    353 104  17     2.881878822531   118.96977792   187.29742623
 Q    353 104  17     1.593880654966   138.02924692   163.94224964
 Q    142 140  85     3.735018725572   128.52447549   248.95868111
 Q    356 142 140     2.865973881127   136.73514412   140.48708588
 Q    356 142 140     1.562541854038   161.33199323   146.73378464
 Q    340 338 170     4.129386723516    89.34165051    34.84889603
 Q    359 340 338     3.105251896108   110.91955051    15.02844814
 Q    359 340 338     1.648616834161   121.63134629    35.72649943
 Q    218 128  77     9.033167654041   113.37015566    93.41924737
 Q    362 218 128     3.019366073238   140.82811160   247.10869179
 Q    362 218 128     1.610374894930   128.86897564   275.94534002
 Q    325 323  74     3.946316492604   103.96748068   182.33947906
 Q    365 325 323     2.981338699240   143.81682944   347.34615302
 Q    366 365 325     1.628895697057    24.53614361   203.79414704
 Q    350 156 155     3.719929614555    73.77225394   352.66654199
 Q    368 350 156     2.940817043088   133.29891683   349.78216470
 Q    368 350 156     1.612147947925   157.51610202   345.18365317
 Q    289 287  54     3.732388514563   122.50618371   142.29704839
 Q    371 289 287     3.029991856709   135.44135422   194.77096735
 Q    371 289 287     1.625384195916   158.88950972   185.32427297
 Q    271 269 139     3.934353536156    86.45849379   232.34727220
 Q    374 271 269     2.879461476525   151.79463151   107.80701633
 Q    375 374 271     1.568472691155    24.47113314   214.93590767
 Q    146  66  65     5.636359650692   140.22867351   172.52133006
 Q    377 146  66     2.885160687295    86.26677897   312.91254250
 Q    378 377 146     1.568927980770    25.58373913    97.71088026
 Q    364 362 218     3.773778831167   100.81085001     5.61114708
 Q    380 364 362     2.830428750149   131.36298427   145.32969543
 Q    380 364 362     1.554177683578   152.92398035   121.84910262
 Q    290 234 233     3.901586623919   131.01961843    65.64182820
 Q    383 290 234     3.018005638669    91.17820096    47.84311251
 Q    384 383 290     1.597349630903    22.46719494   351.31076154
 Q    355 353 104     3.292952846779    98.92818842   302.89379137
 Q    386 355 353     2.969817501843   126.20799989   302.70095356
 Q    387 386 355     1.625274339257    24.13284191   196.30307167
 Q    338 170 142     5.065629356092    95.87271884    47.62743214
 Q    389 338 170     2.834211230455   100.84867278    72.36207689
 Q    390 389 338     1.516262364387    26.33531568   220.87319723
 Q    296 278  94     4.224922213347    99.35972398   151.61714039
 Q    392 296 278     3.045509278275    61.50124671   340.44796856
 Q    392 296 278     1.633711687318    64.45434031   315.17682207
 Q    376 375 374     4.589506398018    96.90656820    97.11263505
 Q    395 376 375     2.555605706030   159.36845274   171.65300829
 Q    395 376 375     1.453124444926   148.84556421   238.03785458
 Q    228 227 207     4.332421264961   150.96132842    52.98250610
 Q    398 228 227     2.854112130758    92.14995680   235.89348591
 Q    399 398 228     1.551072660131    26.42964301    19.90381359
 Q    218 128  77     4.107666535005   152.99190492   346.35652420
 Q    401 218 128     2.986185872474    73.31663162   248.84570891
 Q    401 218 128     1.599695308349    60.88545594   228.02127604
 Q     59  50  33     6.062546566517   137.49341874   311.41534142
 Q    404  59  50     3.051366482852    19.80355350   118.82166643
 Q    405 404  59     1.657474041347    23.51994189   200.82458142
 Q    306 305 145     4.715008715482   132.37816903    34.07476586
 Q    407 306 305     2.841886748297    90.38785388   192.32793428
 Q    408 407 306     1.578119334594    27.67545400   314.03702273
 Q    288 287  54     3.964508516034   139.83897133     2.65143099
 Q    410 288 287     2.879895508555    75.06851350   273.11058778
 Q    411 410 288     1.576647788791    25.19793415    38.16988943
 Q    286 285 284     4.174541474555   106.58742208   226.56026775
 Q    413 286 285     2.728086559712   137.94716245    76.53075503
 Q    414 413 286     1.559453484556    29.69306655   171.28545069
 Q    368 350 156     4.882812451803    79.37298316   131.27097576
 Q    416 368 350     2.925659817181    95.18331011   341.18663833
 Q    417 416 368     1.579589509505    23.57475223     0.92942305
 Q    138 137  81     3.842840683742   118.04750863   243.13990949
 Q    419 138 137     2.888624266799   109.75388552    95.51304000
 Q    420 419 138     1.595672035869    26.38263922   259.06658751
 Q    159 158  73     4.348711094749   136.95609818   217.43404183
 Q    422 159 158     2.995677885931    64.93625257    94.75750628
 Q    423 422 159     1.618779600553    22.71796804    52.88755264
 Q    308  42  41     4.716712518158    66.57935215   303.15331919
 Q    425 308  42     2.821899632171    68.98041513    19.07421684
 Q    426 425 308     1.549460198328    25.19698973   349.20948891
 Q    303 302 300     4.585692155151    92.18920262   276.39734861
 Q    428 303 302     2.858800280082    81.42924162   238.13925830
 Q    428 303 302     1.557735077991    79.28232695   263.32270516
 Q    330 329 282     4.687739831735   166.27485894   221.75292086
 Q    431 330 331     2.842514970059    73.71394733   248.22185281
 Q    431 330 331     1.551072660131    52.28316753   232.63671732
 Q    134  91  89     5.449263770506    96.94914214   244.98218963
 Q    434 134  91     2.941424135649    86.39786381    75.03871253
 Q    435 434 134     1.587932271387    24.91770805    58.61168098
 Q    141 140  85     4.297330301112   143.07933438    52.67567821
 Q    437 141 140     2.960905982011    73.65874829   221.71622052
 Q    438 437 141     1.598690439447    23.45610093   308.31171257
 Q    328 327 326     3.859762737275   103.55671733   111.41913257
 Q    440 328 327     3.078978058885   109.65214531     3.35531572
 Q    441 440 328     1.604487662295    23.76382899   230.17644997
 Q    313 312 311     3.745902449239   108.50921570   245.52605901
 Q    443 313 312     2.865973881127   135.23582747   317.14320813
 Q    444 443 313     1.551072660131    26.16091611   176.80397926
 Q    152  98  26     4.529591157454   119.38568195     8.25864529
 Q    446 152  98     2.908091436725    78.14314790    83.76550025
 Q    446 152  98     1.570406760417    70.24099747   107.35332419
 Q    380 364 362     5.555826971835    89.60574246   281.96954820
 Q    449 380 364     3.007278131642   148.44515770   269.20638480
 Q    450 449 380     1.605377684642    24.09841304    87.45862195
 Q    261 260 229     4.737826453627   112.60985911    23.71524304
 Q    452 261 260     2.864976890574    83.55446233   249.22972093
 Q    452 261 260     1.519556033606    60.22348097   238.93736714
 Q    418 417 416     3.552936416254    85.14166671   252.43064128
 Q    455 418 417     3.129708262419   144.00207914   283.78941224
 Q    455 418 417     1.683554032502   162.19732864   311.54295430
 Q     62  32  23     3.628963074382   108.82662012   179.49329125
 Q    458  62  32     3.036173057117   166.83425078   261.15197024
 Q    458  62  32     1.638404545948   157.88712948   338.48591871
 Q    319 317  62     3.594455823614   113.13055672   313.39455305
 Q    461 319 317     2.943608632151   131.18909861   339.32297430
 Q    462 461 319     1.628347524167    26.78696238   169.15130669
 Q     42  41  21     4.360233377721   147.14078024   144.15379102
 Q    464  42  41     2.932913404402    70.56756317   158.28434295
 Q    464  42  41     1.614693300655    44.86742006   156.24496808
 Q     95  19  17     3.470722689856    94.99932643   189.89538110
 Q    467  95  19     2.968374207978   166.68371253    76.38631976
 Q    467  95  19     1.619772006655   169.40110892   249.67337042
 Q    159 158  73     5.758240810914   112.07402821   129.84796021
 Q    470 159 158     2.914653701277    39.15332356   323.42300135
 Q    470 159 158     1.558880892841    63.03258123   330.98419109
 Q    417 416 368     4.814316085935   148.51120690   131.55034898
 Q    473 417 416     2.961569247148    64.09021536   188.72194849
 Q    473 417 416     1.609154787730    48.36838575   165.43566506
 Q    427 426 425     3.886317244393    81.67321783    94.12150497
 Q    476 427 426     2.929745978825   166.80453559    10.65906965
 Q    476 427 426     1.575174868254   151.45133201   305.67066452
 Q    201 200 113     4.465075364844   111.19284537    36.14144200
 Q    479 201 200     2.893565045688   130.00655838    83.16068667
 Q    480 479 201     1.562541854038    25.04002572   254.78292007
 Q    410 288 287     5.040576581567   154.92669692   126.66602096
 Q    482 410 288     2.868527087764    62.84394297   186.51882100
 Q    483 482 410     1.574381186427    25.57949358   311.08616850
 Q    133 132 131     3.515144595365   101.22281246   137.77707728
 Q    485 133 132     2.915021241309   155.65844926   313.21467829
 Q    485 133 132     1.585006034648   166.40938248   240.43536631
 Q    350 156 155     4.032783603293   139.12164254   337.14879997
 Q    488 350 156     2.971440369481    88.81152838   232.70517764
 Q    489 488 350     1.627908852951    25.00514790    67.79165150
 Q    109 107  17     4.569778232636   117.07861953   316.12676565
 Q    491 109 107     2.849416268024   128.73570770   259.16825427
 Q    491 109 107     1.576647788791   142.53459676   291.06379472
 Q    349 347 250     3.596789773223    95.87927224   148.96148020
 Q    494 349 347     2.740689298169   155.48565919   168.63408059
 Q    494 349 347     1.523663107869   175.99955596    33.32115323
 Q    285 284 269     5.622562475463    82.97656750   249.84426934
 Q    497 285 284     2.889427718261   129.61212292    23.84089884
 Q    498 497 285     1.556703123536    25.08079279   236.31043128
 Q    280 278  94     3.988441491462   115.91212462   276.39222150
 Q    500 280 278     2.928404882824   129.73648087   232.60181864
 Q    501 500 280     1.598690439447    25.79040966   178.27929023
 Q    121 119 109     4.001581542057   110.01673712     5.73871515
 Q    503 121 119     2.875179654778   155.04444273    68.97700495
 Q    503 121 119     1.564254980146   172.84837268   341.26207890
 Q    388 387 386     4.650953481856   136.42372743   229.11468633
 Q    506 388 387     2.743359107924   117.95645041     6.75686204
 Q    507 506 388     1.516262364387    26.61425987   211.23130904
 Q    273 272 238     4.378703831035   151.88447154   149.73162394
 Q    509 273 272     2.869958379910    80.34822549   217.97452123
 Q    510 509 273     1.579928586360    24.85832345   313.47676259
 Q    180 179  62     4.447927206877   140.07419626    17.72737367
 Q    512 180 179     2.920773330298    68.44271353   283.60772361
 Q    513 512 180     1.593320435394    24.78891673   310.00605452
 Q    167 133 132     3.962255979793    71.95973069   114.74296402
 Q    515 167 133     2.991383347092    79.63784278   104.40768054
 Q    515 167 133     1.604487662295    71.69611179   125.41705803
 Q    482 410 288     4.863833496294   128.85742619     5.86956122
 Q    518 482 410     2.608848887730    73.26419670   264.78776123
 Q    519 518 482     1.515202164492    31.19319191   312.77625883
 Q    186 185 150     3.907440058935   124.35110006    83.00542618
 Q    521 186 185     2.942759298426    88.86466924   149.13009245
 Q    521 186 185     1.575401561048    70.26057567   163.95771145
 Q    335 239 105     3.961264458062   118.61410917   185.56524498
 Q    524 335 239     2.842075229406    62.66416020    58.71381955
 Q    524 335 239     1.571770552910    54.64773500    89.54599050
 Q    419 138 137     4.468752824945    89.79983330   207.11781424
 Q    527 419 138     2.964762899360    74.85812035    38.75686597
 Q    528 527 419     1.583315361064    21.85767232   350.62762966
 Q    501 500 280     3.877439899243   162.68188066   243.31343179
 Q    530 501 500     2.969276348856    79.79684083   131.71287841
 Q    531 530 501     1.621754996999    24.24739360   281.46799579
 Q    208 206  42     3.580071073795   107.28841978   289.43041131
 Q    533 208 206     2.987560796728   136.07464295     2.71927769
 Q    534 533 208     1.638404545948    24.32578631   164.77394517
 Q    133 132 131     3.950386492934    84.84282267   250.40548403
 Q    536 133 132     2.890292723906   131.07557534   137.42058669
 Q    536 133 132     1.596566972583   149.50183683   166.53266485
 Q    184 183 182     3.968154911175    95.22679652    91.73428116
 Q    539 184 183     2.888315187494   153.41294623   226.96638774
 Q    539 184 183     1.562199003380   151.69098184   169.65199872
 Q    253 251 219     6.249196037042   117.20441401   270.08673242
 Q    542 253 251     2.946882340632    35.32392585   108.02068001
 Q    543 542 253     1.596343285440    23.19950743   171.85846506
 Q    341 169 168     4.207856199411    81.26154892   297.61864068
 Q    331 329 282     2.895353995926    88.93794370   144.98167801
 Q    545 341 169     1.621314542076   151.55562034   359.13974154
 Q    547 545 341     3.662462809604   126.56957577   351.08251362
 Q    548 547 545     2.721336860664   149.27843917    13.50280283
 Q    549 548 547     1.503015512631    28.48698852   189.25724971
 Q    241 239 105     3.748618442696   129.12701754   327.49503759
 Q    551 241 239     3.040110683402   161.87414159   106.64359535
 Q    551 241 239     1.634585797433   174.30889145   259.13815446
 Q    342 341 169     4.226570106102   117.89056528   114.00660945
 Q    554 342 341     3.042869857911   166.61551947   329.98848734
 Q    555 554 342     1.629772390176    21.99917989   251.99217672
 Q    502 501 500     3.788747738061   102.43037912   131.02956401
 Q    557 502 501     2.761910869319   143.11655260    55.74874963
 Q    558 557 502     1.527992868527    26.51165445   224.45411419
 Q    454 452 261     3.593213743400   105.58547895   266.65887980
 Q    560 454 452     2.980560023766   146.70260769   102.96638089
 Q    561 560 454     1.629114914566    24.57095921   176.88089516
 Q    238 236  56     3.898610811859   140.63160347   203.51940383
 Q    563 238 236     2.786176734403   148.96445598   230.07307764
 Q    564 563 238     1.522842579152    27.16274329   234.30375328
 Q    283 282 281     4.445397477059    99.41121587   193.25501731
 Q    566 283 282     2.704950053913   103.19285684   230.96143500
 Q    567 566 283     1.524248929379    27.85357340   204.56700646
 Q     96  95  19     4.256248927695   167.55325419   100.85610958
 Q    569  96  95     2.847535754630    84.10962518   125.47978061
 Q    569  96  95     1.610929183624    67.31446743   148.75560152
 Q    465 464  42     4.635417701782   148.30876995   155.37869901
 Q    572 465 464     2.818037267034    98.49082136   212.14332321
 Q    572 465 464     1.545190592197    74.00163539   218.86292882
 Q    479 201 200     5.870999255111    75.54988323   158.56397630
 Q    575 479 201     2.939784698009    98.40430876   309.26945064
 Q    576 575 479     1.597014252875    23.49547986   120.10703959
 Q    253 251 219     4.123631839737    89.42961811   191.42986218
 Q    578 253 251     2.922973260309   153.32800792   193.72532731
 Q    578 253 251     1.585794398803   156.43775110   250.99712221
 Q    524 335 239     4.832233325759    85.23789704   188.21509333
 Q    581 524 335     2.728806414648   146.31097989    17.59912647
 Q    582 581 524     1.523663107869    27.43005191   154.33246118
 Q    268 267 266     4.290052922958   105.61589608   220.95202222
 Q    584 268 267     2.817276834207   124.83753597    89.68410093
 Q    584 268 267     1.559796938692   148.92313859    70.84958965
 Q     84  83  27     4.188206131309    78.17333503   122.42810931
 Q    587  84  83     2.951241636418   106.82047123   160.31778049
 Q    587  84  83     1.599248777898   117.74589638   184.26924847
 Q    346 345 344     3.674047519485   103.06191411   125.54093100
 Q    590 346 345     2.820443951733   160.14009879    82.83302148
 Q    590 346 345     1.556244257462   170.50761062   300.10477106
 Q    351 350 156     4.116177502742    84.94099540   131.66602106
 Q    593 351 350     2.975583676679    94.10298485   104.04807367
 Q    594 593 351     1.591975104080    22.76220466    60.69285608
 Q    583 582 581     3.997340330964   103.58117509   108.27194324
 Q    596 583 582     2.846783201451   159.58739866   115.36219672
 Q    597 596 583     1.551533055707    25.66780628   190.40492630
 Q    406 405 404     3.497474170832    80.42214500   261.61122156
 Q    599 406 405     2.837611151848   127.80126525   186.21547331
 Q    599 406 405     1.577553517884   155.05397557   192.35250284
 Q    139 137  81     3.850128600313    91.12040327    59.65407443
 Q    602 139 137     2.928526826020   129.98285046    79.79605504
 Q    603 602 139     1.597796692101    24.53460670   188.79134317
 Q    314 148 146     5.210369400340   102.07115897   193.83127331
 Q    605 314 148     3.050078862911   105.58458327   160.17054722
 Q    605 314 148     1.631196011551   103.28223091   136.70722609
 Q    607 605 314     3.951335556462   113.15426600   321.33494661
 Q    608 607 605     2.903421380270   144.60686369    47.21632677
 Q    608 607 605     1.553258323732   166.82181281    67.28277240
 Q    382 380 364     4.176337509732    82.57771598   190.31327675
 Q    611 382 380     2.989233763987   157.08052238   247.58231079
 Q    612 611 382     1.615025007434    23.79211456   114.40477420
 Q    164  51  50     5.102435533229   143.72625078    22.77734393
 Q    614 164  51     2.968073433417    72.60554397   109.61198704
 Q    615 614 164     1.580267590459    23.72824452    22.82525417

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final079.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   3092
Number of shells                            ...   1236
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            ...   2747
   # of shells in Aux-J                     ...    965
   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 (  0.5 sec) Dimension = 1236
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1002
Organizing shell pair data                  ... done (  3.1 sec)
Shell pair information
Total number of shell pairs                 ...    764466
Shell pairs after pre-screening             ...    290074
Total number of primitive shell pairs       ...   1075656
Primitive shell pairs kept                  ...    343598
          la=0 lb=0:  76916 shell pairs
          la=1 lb=0:  83878 shell pairs
          la=1 lb=1:  22883 shell pairs
          la=2 lb=0:  42952 shell pairs
          la=2 lb=1:  24499 shell pairs
          la=2 lb=2:   6358 shell pairs
          la=3 lb=0:  16734 shell pairs
          la=3 lb=1:   9825 shell pairs
          la=3 lb=2:   5005 shell pairs
          la=3 lb=3:   1024 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6317.771407163164 Eh

SHARK setup successfully completed in  10.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 412.9 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       .... 2747
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final079.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  380
 Basis Dimension        Dim             .... 2858
 Nuclear Repulsion      ENuc            ....   6317.7714071632 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                        ... 1.240e-06
Time for diagonalization                   ...    1.312 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.551 sec
Total time needed                          ...    2.911 sec

Time for model grid setup =    2.214 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 (   3.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    379.957131072
     EX              =   -329.860265916
     EC              =    -12.970356390
     EX+EC           =   -342.830622306
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.9 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                  ...   489060
Total number of batches                      ...     7849
Average number of points per batch           ...       62
Average number of grid points per atom       ...      794
Time for grid setup =    7.727 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                  ...    62181
Total number of batches                      ...     1231
Average number of points per batch           ...       50
Average number of grid points per atom       ...      101
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                  ...   135390
Total number of batches                      ...     2319
Average number of points per batch           ...       58
Average number of grid points per atom       ...      220
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                  ...   289141
Total number of batches                      ...     4722
Average number of points per batch           ...       61
Average number of grid points per atom       ...      469
UseSFitting                                  ... on

Time for X-Grid setup             =   15.225 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.230 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2989.6614027389   0.000000000000 2.58256016  0.00171544  0.3954963 0.7000
  1  -2991.4168497584  -1.755447019457 1.96086029  0.00127711  0.1559293 0.7000
                               ***Turning on DIIS***
  2  -2991.9721823828  -0.555332624423 0.89518003  0.00083318  0.0363360 0.0000
  3  -2992.9814418960  -1.009259513229 1.84541577  0.00116673  0.0885959 0.0000
  4  -2993.1691753077  -0.187733411708 0.45218157  0.00029257  0.0180357 0.0000
  5  -2993.1753270195  -0.006151711801 0.13958319  0.00009221  0.0066890 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  -2993.17574021  -0.0004131924  0.000281  0.000281  0.017780  0.000020
               *** Restarting incremental Fock matrix formation ***
  7  -2993.17581291  -0.0000726956  0.000094  0.000245  0.029597  0.000047
  8  -2993.17581584  -0.0000029355  0.000110  0.000085  0.008768  0.000011
  9  -2993.17582228  -0.0000064413  0.000021  0.000048  0.008975  0.000012
 10  -2993.17582236  -0.0000000765  0.000017  0.000016  0.005836  0.000006
 11  -2993.17582254  -0.0000001811  0.000004  0.000011  0.003648  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -67.041244831 Eh
New exchange energy                            =    -67.041049608 Eh
Exchange energy change after final integration =      0.000195223 Eh
Total energy after final integration           =  -2993.175627291 Eh
Final COS-X integration done in                =   107.041 sec

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

Total Energy       :        -2993.17562729 Eh          -81448.44958 eV

Components:
Nuclear Repulsion  :         6317.77140716 Eh          171915.29999 eV
Electronic Energy  :        -9310.94703445 Eh         -253363.74957 eV
One Electron Energy:       -16822.66186791 Eh         -457767.90190 eV
Two Electron Energy:         7511.71483346 Eh          204404.15232 eV
Max COSX asymmetry :            0.00002214 Eh               0.00060 eV

Virial components:
Potential Energy   :        -5808.60993607 Eh         -158060.31199 eV
Kinetic Energy     :         2815.43430878 Eh           76611.86241 eV
Virial Ratio       :            2.06313105


DFT components:
N(Alpha)           :      190.000846672568 electrons
N(Beta)            :      190.000846672568 electrons
N(Total)           :      380.001693345136 electrons
E(X)               :     -267.041634171618 Eh       
E(C)               :      -15.398874742824 Eh       
E(XC)              :     -282.440508914442 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.7921e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6344e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5508e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1126e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final079.orca.gbw) ****
             **** DENSITY final079.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final079.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final079.orca.gbw) ****
             **** DENSITY final079.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.232506      -523.3431 
   1   2.0000     -19.196541      -522.3644 
   2   2.0000     -19.185628      -522.0675 
   3   2.0000     -19.183824      -522.0184 
   4   2.0000     -19.175030      -521.7791 
   5   2.0000     -19.171890      -521.6936 
   6   2.0000     -19.170803      -521.6641 
   7   2.0000     -19.170061      -521.6439 
   8   2.0000     -19.167117      -521.5638 
   9   2.0000     -19.167016      -521.5610 
  10   2.0000     -19.164531      -521.4934 
  11   2.0000     -19.163770      -521.4727 
  12   2.0000     -19.162942      -521.4502 
  13   2.0000     -19.159723      -521.3626 
  14   2.0000     -19.159720      -521.3625 
  15   2.0000     -19.159351      -521.3524 
  16   2.0000     -19.156584      -521.2772 
  17   2.0000     -19.154384      -521.2173 
  18   2.0000     -19.151175      -521.1300 
  19   2.0000     -19.145975      -520.9885 
  20   2.0000     -19.141792      -520.8746 
  21   2.0000     -19.134268      -520.6699 
  22   2.0000     -19.132800      -520.6300 
  23   2.0000     -19.131518      -520.5951 
  24   2.0000     -19.126142      -520.4488 
  25   2.0000     -19.125190      -520.4229 
  26   2.0000     -19.123903      -520.3879 
  27   2.0000     -19.121848      -520.3319 
  28   2.0000     -19.121668      -520.3270 
  29   2.0000     -19.120193      -520.2869 
  30   2.0000     -19.119814      -520.2766 
  31   2.0000     -19.115845      -520.1686 
  32   2.0000     -19.108366      -519.9651 
  33   2.0000     -19.101868      -519.7883 
  34   2.0000     -19.093061      -519.5486 
  35   2.0000     -10.236934      -278.5611 
  36   2.0000     -10.219622      -278.0900 
  37   2.0000     -10.182884      -277.0903 
  38   2.0000     -10.159659      -276.4584 
  39   2.0000      -1.112948       -30.2848 
  40   2.0000      -1.087517       -29.5928 
  41   2.0000      -1.070750       -29.1366 
  42   2.0000      -1.060671       -28.8623 
  43   2.0000      -1.059324       -28.8257 
  44   2.0000      -1.055728       -28.7278 
  45   2.0000      -1.055003       -28.7081 
  46   2.0000      -1.050867       -28.5956 
  47   2.0000      -1.047149       -28.4944 
  48   2.0000      -1.046260       -28.4702 
  49   2.0000      -1.045640       -28.4533 
  50   2.0000      -1.044273       -28.4161 
  51   2.0000      -1.040583       -28.3157 
  52   2.0000      -1.039197       -28.2780 
  53   2.0000      -1.038635       -28.2627 
  54   2.0000      -1.035641       -28.1812 
  55   2.0000      -1.035005       -28.1639 
  56   2.0000      -1.032824       -28.1046 
  57   2.0000      -1.031799       -28.0767 
  58   2.0000      -1.026296       -27.9269 
  59   2.0000      -1.025515       -27.9057 
  60   2.0000      -1.021742       -27.8030 
  61   2.0000      -1.020595       -27.7718 
  62   2.0000      -1.012715       -27.5574 
  63   2.0000      -1.009740       -27.4764 
  64   2.0000      -1.007912       -27.4267 
  65   2.0000      -1.006000       -27.3746 
  66   2.0000      -1.004169       -27.3248 
  67   2.0000      -1.003101       -27.2958 
  68   2.0000      -0.998597       -27.1732 
  69   2.0000      -0.994067       -27.0500 
  70   2.0000      -0.990494       -26.9527 
  71   2.0000      -0.985338       -26.8124 
  72   2.0000      -0.980553       -26.6822 
  73   2.0000      -0.964081       -26.2340 
  74   2.0000      -0.811998       -22.0956 
  75   2.0000      -0.731675       -19.9099 
  76   2.0000      -0.641728       -17.4623 
  77   2.0000      -0.640865       -17.4388 
  78   2.0000      -0.618679       -16.8351 
  79   2.0000      -0.593519       -16.1505 
  80   2.0000      -0.585662       -15.9367 
  81   2.0000      -0.579296       -15.7634 
  82   2.0000      -0.574221       -15.6253 
  83   2.0000      -0.572844       -15.5879 
  84   2.0000      -0.571978       -15.5643 
  85   2.0000      -0.570316       -15.5191 
  86   2.0000      -0.570109       -15.5135 
  87   2.0000      -0.566015       -15.4021 
  88   2.0000      -0.563736       -15.3400 
  89   2.0000      -0.560496       -15.2519 
  90   2.0000      -0.560219       -15.2443 
  91   2.0000      -0.557091       -15.1592 
  92   2.0000      -0.556083       -15.1318 
  93   2.0000      -0.555043       -15.1035 
  94   2.0000      -0.548543       -14.9266 
  95   2.0000      -0.547672       -14.9029 
  96   2.0000      -0.545276       -14.8377 
  97   2.0000      -0.545175       -14.8350 
  98   2.0000      -0.543059       -14.7774 
  99   2.0000      -0.542197       -14.7539 
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 995   0.0000       1.517154        41.2839 
 996   0.0000       1.519426        41.3457 
 997   0.0000       1.521790        41.4100 
 998   0.0000       1.523486        41.4562 
 999   0.0000       1.524365        41.4801 
 1000   0.0000       1.525829        41.5199 
 1001   0.0000       1.531761        41.6813 
 1002   0.0000       1.532670        41.7061 
 1003   0.0000       1.536066        41.7985 
 1004   0.0000       1.537847        41.8469 
 1005   0.0000       1.540310        41.9140 
 1006   0.0000       1.540527        41.9199 
 1007   0.0000       1.546239        42.0753 
 1008   0.0000       1.547543        42.1108 
 1009   0.0000       1.549000        42.1504 
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 1020   0.0000       1.576826        42.9076 
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 1022   0.0000       1.581503        43.0349 
 1023   0.0000       1.584192        43.1081 
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 1025   0.0000       1.589013        43.2393 
 1026   0.0000       1.589414        43.2502 
 1027   0.0000       1.591475        43.3062 
 1028   0.0000       1.595644        43.4197 
 1029   0.0000       1.599170        43.5156 
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 1077   0.0000       1.746530        47.5255 
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 1079   0.0000       1.751427        47.6588 
 1080   0.0000       1.753162        47.7060 
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 1089   0.0000       1.773576        48.2615 
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 1117   0.0000       1.840955        50.0949 
 1118   0.0000       1.845513        50.2190 
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 1431   0.0000       2.434357        66.2422 
 1432   0.0000       2.439079        66.3707 
 1433   0.0000       2.441293        66.4310 
 1434   0.0000       2.444842        66.5275 
 1435   0.0000       2.448478        66.6265 
 1436   0.0000       2.448718        66.6330 
 1437   0.0000       2.451499        66.7087 
 1438   0.0000       2.456732        66.8511 
 1439   0.0000       2.457805        66.8803 
 1440   0.0000       2.461730        66.9871 
 1441   0.0000       2.463832        67.0443 
 1442   0.0000       2.467910        67.1552 
 1443   0.0000       2.470775        67.2332 
 1444   0.0000       2.472168        67.2711 
 1445   0.0000       2.475401        67.3591 
 1446   0.0000       2.476761        67.3961 
 1447   0.0000       2.480326        67.4931 
 1448   0.0000       2.483013        67.5662 
 1449   0.0000       2.485853        67.6435 
 1450   0.0000       2.489172        67.7338 
 1451   0.0000       2.489837        67.7519 
 1452   0.0000       2.493054        67.8395 
 1453   0.0000       2.495662        67.9104 
 1454   0.0000       2.500966        68.0548 
 1455   0.0000       2.502612        68.0995 
 1456   0.0000       2.504976        68.1639 
 1457   0.0000       2.507029        68.2197 
 1458   0.0000       2.511056        68.3293 
 1459   0.0000       2.515760        68.4573 
 1460   0.0000       2.517029        68.4918 
 1461   0.0000       2.518803        68.5401 
 1462   0.0000       2.520749        68.5931 
 1463   0.0000       2.521750        68.6203 
 1464   0.0000       2.526965        68.7622 
 1465   0.0000       2.530499        68.8584 
 1466   0.0000       2.533094        68.9290 
 1467   0.0000       2.535654        68.9987 
 1468   0.0000       2.539142        69.0936 
 1469   0.0000       2.540686        69.1356 
 1470   0.0000       2.545485        69.2662 
 1471   0.0000       2.546814        69.3023 
 1472   0.0000       2.551065        69.4180 
 1473   0.0000       2.555028        69.5258 
 1474   0.0000       2.558671        69.6250 
 1475   0.0000       2.562914        69.7404 
 1476   0.0000       2.564225        69.7761 
 1477   0.0000       2.570734        69.9532 
 1478   0.0000       2.575215        70.0752 
 1479   0.0000       2.575789        70.0908 
 1480   0.0000       2.581009        70.2328 
 1481   0.0000       2.582998        70.2870 
 1482   0.0000       2.586428        70.3803 
 1483   0.0000       2.589607        70.4668 
 1484   0.0000       2.590189        70.4826 
 1485   0.0000       2.596242        70.6473 
 1486   0.0000       2.600110        70.7526 
 1487   0.0000       2.601958        70.8029 
 1488   0.0000       2.608693        70.9862 
 1489   0.0000       2.611173        71.0536 
 1490   0.0000       2.612281        71.0838 
 1491   0.0000       2.617116        71.2153 
 1492   0.0000       2.621079        71.3232 
 1493   0.0000       2.623920        71.4005 
 1494   0.0000       2.628178        71.5164 
 1495   0.0000       2.635196        71.7073 
 1496   0.0000       2.637751        71.7768 
 1497   0.0000       2.643493        71.9331 
 1498   0.0000       2.645018        71.9746 
 1499   0.0000       2.648710        72.0751 
 1500   0.0000       2.651624        72.1544 
 1501   0.0000       2.655435        72.2581 
 1502   0.0000       2.663400        72.4748 
 1503   0.0000       2.664451        72.5034 
 1504   0.0000       2.677489        72.8582 
 1505   0.0000       2.678691        72.8909 
 1506   0.0000       2.681359        72.9635 
 1507   0.0000       2.687894        73.1413 
 1508   0.0000       2.689858        73.1948 
 1509   0.0000       2.696000        73.3619 
 1510   0.0000       2.701705        73.5171 
 1511   0.0000       2.709577        73.7313 
 1512   0.0000       2.711319        73.7788 
 1513   0.0000       2.718351        73.9701 
 1514   0.0000       2.720252        74.0218 
 1515   0.0000       2.724787        74.1452 
 1516   0.0000       2.733793        74.3903 
 1517   0.0000       2.738210        74.5105 
 1518   0.0000       2.742956        74.6396 
 1519   0.0000       2.754806        74.9621 
 1520   0.0000       2.756894        75.0189 
 1521   0.0000       2.763422        75.1965 
 1522   0.0000       2.768970        75.3475 
 1523   0.0000       2.773866        75.4807 
 1524   0.0000       2.777195        75.5713 
 1525   0.0000       2.785610        75.8003 
 1526   0.0000       2.793760        76.0221 
 1527   0.0000       2.795341        76.0651 
 1528   0.0000       2.805400        76.3388 
 1529   0.0000       2.807855        76.4056 
 1530   0.0000       2.819870        76.7326 
 1531   0.0000       2.824967        76.8713 
 1532   0.0000       2.827486        76.9398 
 1533   0.0000       2.834817        77.1393 
 1534   0.0000       2.845947        77.4421 
 1535   0.0000       2.851655        77.5975 
 1536   0.0000       2.860861        77.8480 
 1537   0.0000       2.869574        78.0851 
 1538   0.0000       2.885202        78.5103 
 1539   0.0000       2.886972        78.5585 
 1540   0.0000       2.904195        79.0272 
 1541   0.0000       2.921038        79.4855 
 1542   0.0000       2.933239        79.8175 
 1543   0.0000       2.961286        80.5807 
 1544   0.0000       2.967950        80.7620 
 1545   0.0000       2.974702        80.9458 
 1546   0.0000       2.989592        81.3509 
 1547   0.0000       2.997151        81.5566 
 1548   0.0000       3.004178        81.7478 
 1549   0.0000       3.029524        82.4375 
 1550   0.0000       3.032883        82.5289 
 1551   0.0000       3.072255        83.6003 
 1552   0.0000       3.080175        83.8158 
 1553   0.0000       3.088604        84.0452 
 1554   0.0000       3.105348        84.5008 
 1555   0.0000       3.116390        84.8013 
 1556   0.0000       3.123139        84.9849 
 1557   0.0000       3.131543        85.2136 
 1558   0.0000       3.133467        85.2660 
 1559   0.0000       3.154551        85.8397 
 1560   0.0000       3.169430        86.2446 
 1561   0.0000       3.178915        86.5027 
 1562   0.0000       3.183312        86.6223 
 1563   0.0000       3.195668        86.9585 
 1564   0.0000       3.199755        87.0698 
 1565   0.0000       3.214547        87.4723 
 1566   0.0000       3.221676        87.6663 
 1567   0.0000       3.228683        87.8569 
 1568   0.0000       3.235193        88.0341 
 1569   0.0000       3.241101        88.1948 
 1570   0.0000       3.243639        88.2639 
 1571   0.0000       3.244066        88.2755 
 1572   0.0000       3.246732        88.3481 
 1573   0.0000       3.251406        88.4753 
 1574   0.0000       3.255263        88.5802 
 1575   0.0000       3.262929        88.7888 
 1576   0.0000       3.266198        88.8778 
 1577   0.0000       3.269025        88.9547 
 1578   0.0000       3.273185        89.0679 
 1579   0.0000       3.277225        89.1778 
 1580   0.0000       3.281036        89.2815 
 1581   0.0000       3.281897        89.3050 
 1582   0.0000       3.285903        89.4140 
 1583   0.0000       3.288050        89.4724 
 1584   0.0000       3.289980        89.5249 
 1585   0.0000       3.295577        89.6772 
 1586   0.0000       3.298257        89.7501 
 1587   0.0000       3.303267        89.8865 
 1588   0.0000       3.306093        89.9634 
 1589   0.0000       3.310307        90.0780 
 1590   0.0000       3.315901        90.2303 
 1591   0.0000       3.316877        90.2568 
 1592   0.0000       3.321146        90.3730 
 1593   0.0000       3.326030        90.5059 
 1594   0.0000       3.326549        90.5200 
 1595   0.0000       3.331683        90.6597 
 1596   0.0000       3.336554        90.7923 
 1597   0.0000       3.337465        90.8170 
 1598   0.0000       3.344544        91.0097 
 1599   0.0000       3.347765        91.0973 
 1600   0.0000       3.351059        91.1869 
 1601   0.0000       3.354213        91.2728 
 1602   0.0000       3.356554        91.3365 
 1603   0.0000       3.360153        91.4344 
 1604   0.0000       3.363969        91.5382 
 1605   0.0000       3.364831        91.5617 
 1606   0.0000       3.367202        91.6262 
 1607   0.0000       3.373141        91.7878 
 1608   0.0000       3.380475        91.9874 
 1609   0.0000       3.380875        91.9983 
 1610   0.0000       3.385939        92.1361 
 1611   0.0000       3.387658        92.1829 
 1612   0.0000       3.390741        92.2668 
 1613   0.0000       3.393672        92.3465 
 1614   0.0000       3.395640        92.4001 
 1615   0.0000       3.396676        92.4283 
 1616   0.0000       3.398876        92.4881 
 1617   0.0000       3.402731        92.5930 
 1618   0.0000       3.406936        92.7074 
 1619   0.0000       3.408274        92.7438 
 1620   0.0000       3.412195        92.8505 
 1621   0.0000       3.413812        92.8945 
 1622   0.0000       3.418065        93.0103 
 1623   0.0000       3.419670        93.0540 
 1624   0.0000       3.424307        93.1801 
 1625   0.0000       3.427118        93.2566 
 1626   0.0000       3.429991        93.3348 
 1627   0.0000       3.431455        93.3746 
 1628   0.0000       3.433192        93.4219 
 1629   0.0000       3.435056        93.4726 
 1630   0.0000       3.439448        93.5921 
 1631   0.0000       3.442820        93.6839 
 1632   0.0000       3.448913        93.8497 
 1633   0.0000       3.449761        93.8728 
 1634   0.0000       3.454117        93.9913 
 1635   0.0000       3.455666        94.0334 
 1636   0.0000       3.457250        94.0766 
 1637   0.0000       3.459016        94.1246 
 1638   0.0000       3.460889        94.1756 
 1639   0.0000       3.461931        94.2039 
 1640   0.0000       3.466890        94.3389 
 1641   0.0000       3.469099        94.3990 
 1642   0.0000       3.469698        94.4153 
 1643   0.0000       3.475554        94.5746 
 1644   0.0000       3.477315        94.6225 
 1645   0.0000       3.481979        94.7495 
 1646   0.0000       3.482812        94.7721 
 1647   0.0000       3.486809        94.8809 
 1648   0.0000       3.489330        94.9495 
 1649   0.0000       3.491299        95.0031 
 1650   0.0000       3.492138        95.0259 
 1651   0.0000       3.499819        95.2349 
 1652   0.0000       3.502572        95.3098 
 1653   0.0000       3.505132        95.3795 
 1654   0.0000       3.508038        95.4586 
 1655   0.0000       3.509382        95.4951 
 1656   0.0000       3.510233        95.5183 
 1657   0.0000       3.516730        95.6951 
 1658   0.0000       3.518507        95.7434 
 1659   0.0000       3.520794        95.8057 
 1660   0.0000       3.525785        95.9415 
 1661   0.0000       3.530373        96.0663 
 1662   0.0000       3.531899        96.1079 
 1663   0.0000       3.535199        96.1977 
 1664   0.0000       3.539368        96.3111 
 1665   0.0000       3.540062        96.3300 
 1666   0.0000       3.544331        96.4462 
 1667   0.0000       3.546492        96.5050 
 1668   0.0000       3.547664        96.5368 
 1669   0.0000       3.549988        96.6001 
 1670   0.0000       3.553334        96.6911 
 1671   0.0000       3.556756        96.7843 
 1672   0.0000       3.558447        96.8303 
 1673   0.0000       3.560489        96.8858 
 1674   0.0000       3.561336        96.9089 
 1675   0.0000       3.565475        97.0215 
 1676   0.0000       3.567058        97.0646 
 1677   0.0000       3.570698        97.1636 
 1678   0.0000       3.576137        97.3116 
 1679   0.0000       3.576847        97.3310 
 1680   0.0000       3.580240        97.4233 
 1681   0.0000       3.583376        97.5086 
 1682   0.0000       3.585146        97.5568 
 1683   0.0000       3.589688        97.6804 
 1684   0.0000       3.591613        97.7328 
 1685   0.0000       3.593539        97.7852 
 1686   0.0000       3.595839        97.8477 
 1687   0.0000       3.597123        97.8827 
 1688   0.0000       3.603709        98.0619 
 1689   0.0000       3.605877        98.1209 
 1690   0.0000       3.608467        98.1914 
 1691   0.0000       3.610609        98.2497 
 1692   0.0000       3.611999        98.2875 
 1693   0.0000       3.618482        98.4639 
 1694   0.0000       3.622354        98.5693 
 1695   0.0000       3.622646        98.5772 
 1696   0.0000       3.626382        98.6789 
 1697   0.0000       3.627781        98.7169 
 1698   0.0000       3.631272        98.8119 
 1699   0.0000       3.631918        98.8295 
 1700   0.0000       3.635637        98.9307 
 1701   0.0000       3.636557        98.9557 
 1702   0.0000       3.638804        99.0169 
 1703   0.0000       3.639782        99.0435 
 1704   0.0000       3.643142        99.1349 
 1705   0.0000       3.646453        99.2250 
 1706   0.0000       3.649150        99.2984 
 1707   0.0000       3.651192        99.3540 
 1708   0.0000       3.653415        99.4145 
 1709   0.0000       3.657243        99.5186 
 1710   0.0000       3.659827        99.5890 
 1711   0.0000       3.663217        99.6812 
 1712   0.0000       3.666742        99.7771 
 1713   0.0000       3.667095        99.7867 
 1714   0.0000       3.670596        99.8820 
 1715   0.0000       3.673377        99.9577 
 1716   0.0000       3.674433        99.9864 
 1717   0.0000       3.677682       100.0748 
 1718   0.0000       3.680411       100.1491 
 1719   0.0000       3.685677       100.2924 
 1720   0.0000       3.687305       100.3367 
 1721   0.0000       3.691387       100.4478 
 1722   0.0000       3.695252       100.5529 
 1723   0.0000       3.697376       100.6107 
 1724   0.0000       3.699228       100.6611 
 1725   0.0000       3.700318       100.6908 
 1726   0.0000       3.704319       100.7996 
 1727   0.0000       3.708101       100.9026 
 1728   0.0000       3.708977       100.9264 
 1729   0.0000       3.711613       100.9981 
 1730   0.0000       3.714539       101.0778 
 1731   0.0000       3.714734       101.0831 
 1732   0.0000       3.719712       101.2185 
 1733   0.0000       3.722211       101.2865 
 1734   0.0000       3.722522       101.2950 
 1735   0.0000       3.726340       101.3989 
 1736   0.0000       3.726720       101.4092 
 1737   0.0000       3.730083       101.5007 
 1738   0.0000       3.732323       101.5617 
 1739   0.0000       3.733004       101.5802 
 1740   0.0000       3.737013       101.6893 
 1741   0.0000       3.738707       101.7354 
 1742   0.0000       3.740167       101.7751 
 1743   0.0000       3.743495       101.8657 
 1744   0.0000       3.748026       101.9890 
 1745   0.0000       3.749423       102.0270 
 1746   0.0000       3.752384       102.1076 
 1747   0.0000       3.754976       102.1781 
 1748   0.0000       3.758176       102.2652 
 1749   0.0000       3.761499       102.3556 
 1750   0.0000       3.765022       102.4515 
 1751   0.0000       3.767330       102.5143 
 1752   0.0000       3.770616       102.6037 
 1753   0.0000       3.774505       102.7095 
 1754   0.0000       3.777411       102.7886 
 1755   0.0000       3.778860       102.8280 
 1756   0.0000       3.780370       102.8691 
 1757   0.0000       3.781853       102.9094 
 1758   0.0000       3.785192       103.0003 
 1759   0.0000       3.785883       103.0191 
 1760   0.0000       3.790349       103.1407 
 1761   0.0000       3.794639       103.2574 
 1762   0.0000       3.796632       103.3116 
 1763   0.0000       3.799778       103.3972 
 1764   0.0000       3.802331       103.4667 
 1765   0.0000       3.804300       103.5203 
 1766   0.0000       3.806209       103.5722 
 1767   0.0000       3.810498       103.6889 
 1768   0.0000       3.812107       103.7327 
 1769   0.0000       3.816930       103.8639 
 1770   0.0000       3.818263       103.9002 
 1771   0.0000       3.821303       103.9829 
 1772   0.0000       3.824785       104.0777 
 1773   0.0000       3.826667       104.1289 
 1774   0.0000       3.828732       104.1851 
 1775   0.0000       3.830455       104.2320 
 1776   0.0000       3.834321       104.3372 
 1777   0.0000       3.835280       104.3633 
 1778   0.0000       3.839713       104.4839 
 1779   0.0000       3.843518       104.5875 
 1780   0.0000       3.846331       104.6640 
 1781   0.0000       3.850066       104.7656 
 1782   0.0000       3.854690       104.8914 
 1783   0.0000       3.855548       104.9148 
 1784   0.0000       3.856692       104.9459 
 1785   0.0000       3.860516       105.0500 
 1786   0.0000       3.861496       105.0766 
 1787   0.0000       3.862844       105.1133 
 1788   0.0000       3.864915       105.1697 
 1789   0.0000       3.868182       105.2586 
 1790   0.0000       3.870492       105.3215 
 1791   0.0000       3.874475       105.4298 
 1792   0.0000       3.875930       105.4694 
 1793   0.0000       3.878718       105.5453 
 1794   0.0000       3.881670       105.6256 
 1795   0.0000       3.884845       105.7120 
 1796   0.0000       3.886293       105.7514 
 1797   0.0000       3.888006       105.7980 
 1798   0.0000       3.890431       105.8640 
 1799   0.0000       3.891964       105.9057 
 1800   0.0000       3.892917       105.9317 
 1801   0.0000       3.894733       105.9811 
 1802   0.0000       3.896234       106.0219 
 1803   0.0000       3.898004       106.0701 
 1804   0.0000       3.898460       106.0825 
 1805   0.0000       3.899935       106.1226 
 1806   0.0000       3.903107       106.2089 
 1807   0.0000       3.904496       106.2467 
 1808   0.0000       3.906031       106.2885 
 1809   0.0000       3.910135       106.4002 
 1810   0.0000       3.913483       106.4913 
 1811   0.0000       3.915256       106.5395 
 1812   0.0000       3.917136       106.5907 
 1813   0.0000       3.919664       106.6595 
 1814   0.0000       3.920385       106.6791 
 1815   0.0000       3.921524       106.7101 
 1816   0.0000       3.922929       106.7483 
 1817   0.0000       3.925913       106.8295 
 1818   0.0000       3.927058       106.8607 
 1819   0.0000       3.929264       106.9207 
 1820   0.0000       3.930380       106.9511 
 1821   0.0000       3.932593       107.0113 
 1822   0.0000       3.934381       107.0600 
 1823   0.0000       3.936739       107.1241 
 1824   0.0000       3.937896       107.1556 
 1825   0.0000       3.939554       107.2007 
 1826   0.0000       3.940523       107.2271 
 1827   0.0000       3.944897       107.3461 
 1828   0.0000       3.945460       107.3614 
 1829   0.0000       3.946428       107.3878 
 1830   0.0000       3.947903       107.4279 
 1831   0.0000       3.948229       107.4368 
 1832   0.0000       3.949419       107.4691 
 1833   0.0000       3.952310       107.5478 
 1834   0.0000       3.954903       107.6184 
 1835   0.0000       3.955951       107.6469 
 1836   0.0000       3.957079       107.6776 
 1837   0.0000       3.960083       107.7593 
 1838   0.0000       3.963658       107.8566 
 1839   0.0000       3.966559       107.9355 
 1840   0.0000       3.968478       107.9878 
 1841   0.0000       3.969886       108.0261 
 1842   0.0000       3.970657       108.0471 
 1843   0.0000       3.971046       108.0577 
 1844   0.0000       3.972221       108.0896 
 1845   0.0000       3.975645       108.1828 
 1846   0.0000       3.978334       108.2560 
 1847   0.0000       3.979601       108.2905 
 1848   0.0000       3.982613       108.3724 
 1849   0.0000       3.987535       108.5064 
 1850   0.0000       3.988820       108.5413 
 1851   0.0000       3.989406       108.5573 
 1852   0.0000       3.990467       108.5861 
 1853   0.0000       3.992225       108.6340 
 1854   0.0000       3.992704       108.6470 
 1855   0.0000       3.993311       108.6635 
 1856   0.0000       3.998867       108.8147 
 1857   0.0000       4.001003       108.8728 
 1858   0.0000       4.001591       108.8888 
 1859   0.0000       4.004778       108.9755 
 1860   0.0000       4.005204       108.9871 
 1861   0.0000       4.007609       109.0526 
 1862   0.0000       4.008852       109.0864 
 1863   0.0000       4.010504       109.1314 
 1864   0.0000       4.011786       109.1663 
 1865   0.0000       4.016384       109.2914 
 1866   0.0000       4.017350       109.3177 
 1867   0.0000       4.017926       109.3333 
 1868   0.0000       4.019225       109.3687 
 1869   0.0000       4.021628       109.4341 
 1870   0.0000       4.022282       109.4519 
 1871   0.0000       4.024341       109.5079 
 1872   0.0000       4.025757       109.5464 
 1873   0.0000       4.028315       109.6160 
 1874   0.0000       4.029781       109.6559 
 1875   0.0000       4.032929       109.7416 
 1876   0.0000       4.033974       109.7700 
 1877   0.0000       4.035860       109.8213 
 1878   0.0000       4.036551       109.8401 
 1879   0.0000       4.038488       109.8928 
 1880   0.0000       4.040596       109.9502 
 1881   0.0000       4.041704       109.9804 
 1882   0.0000       4.043956       110.0416 
 1883   0.0000       4.045523       110.0843 
 1884   0.0000       4.048619       110.1685 
 1885   0.0000       4.051707       110.2526 
 1886   0.0000       4.053354       110.2974 
 1887   0.0000       4.053827       110.3102 
 1888   0.0000       4.058295       110.4318 
 1889   0.0000       4.060309       110.4866 
 1890   0.0000       4.060605       110.4947 
 1891   0.0000       4.062748       110.5530 
 1892   0.0000       4.065752       110.6347 
 1893   0.0000       4.068169       110.7005 
 1894   0.0000       4.069523       110.7373 
 1895   0.0000       4.072620       110.8216 
 1896   0.0000       4.075212       110.8921 
 1897   0.0000       4.076814       110.9357 
 1898   0.0000       4.078536       110.9826 
 1899   0.0000       4.080980       111.0491 
 1900   0.0000       4.081720       111.0692 
 1901   0.0000       4.085332       111.1675 
 1902   0.0000       4.088568       111.2556 
 1903   0.0000       4.090145       111.2985 
 1904   0.0000       4.091282       111.3295 
 1905   0.0000       4.092729       111.3688 
 1906   0.0000       4.095317       111.4392 
 1907   0.0000       4.097393       111.4957 
 1908   0.0000       4.101638       111.6112 
 1909   0.0000       4.102031       111.6220 
 1910   0.0000       4.104735       111.6955 
 1911   0.0000       4.105210       111.7085 
 1912   0.0000       4.108006       111.7845 
 1913   0.0000       4.110050       111.8401 
 1914   0.0000       4.110540       111.8535 
 1915   0.0000       4.114003       111.9477 
 1916   0.0000       4.117460       112.0418 
 1917   0.0000       4.120438       112.1228 
 1918   0.0000       4.122067       112.1671 
 1919   0.0000       4.122900       112.1898 
 1920   0.0000       4.126916       112.2991 
 1921   0.0000       4.128278       112.3361 
 1922   0.0000       4.129705       112.3750 
 1923   0.0000       4.131824       112.4326 
 1924   0.0000       4.133950       112.4905 
 1925   0.0000       4.138488       112.6140 
 1926   0.0000       4.139036       112.6289 
 1927   0.0000       4.140331       112.6641 
 1928   0.0000       4.144488       112.7773 
 1929   0.0000       4.145378       112.8015 
 1930   0.0000       4.147676       112.8640 
 1931   0.0000       4.149223       112.9061 
 1932   0.0000       4.150337       112.9364 
 1933   0.0000       4.153833       113.0315 
 1934   0.0000       4.155689       113.0820 
 1935   0.0000       4.156118       113.0937 
 1936   0.0000       4.156487       113.1038 
 1937   0.0000       4.159433       113.1839 
 1938   0.0000       4.161431       113.2383 
 1939   0.0000       4.162971       113.2802 
 1940   0.0000       4.164008       113.3084 
 1941   0.0000       4.166523       113.3769 
 1942   0.0000       4.172134       113.5295 
 1943   0.0000       4.173280       113.5607 
 1944   0.0000       4.173976       113.5797 
 1945   0.0000       4.176638       113.6521 
 1946   0.0000       4.178385       113.6996 
 1947   0.0000       4.180505       113.7573 
 1948   0.0000       4.182530       113.8124 
 1949   0.0000       4.186141       113.9107 
 1950   0.0000       4.187636       113.9514 
 1951   0.0000       4.190713       114.0351 
 1952   0.0000       4.193294       114.1053 
 1953   0.0000       4.197833       114.2288 
 1954   0.0000       4.201495       114.3285 
 1955   0.0000       4.203978       114.3961 
 1956   0.0000       4.205124       114.4272 
 1957   0.0000       4.206893       114.4754 
 1958   0.0000       4.210266       114.5672 
 1959   0.0000       4.212719       114.6339 
 1960   0.0000       4.218040       114.7787 
 1961   0.0000       4.218852       114.8008 
 1962   0.0000       4.222269       114.8938 
 1963   0.0000       4.222682       114.9050 
 1964   0.0000       4.225920       114.9931 
 1965   0.0000       4.230374       115.1143 
 1966   0.0000       4.232313       115.1671 
 1967   0.0000       4.234662       115.2310 
 1968   0.0000       4.237722       115.3143 
 1969   0.0000       4.238659       115.3398 
 1970   0.0000       4.240445       115.3884 
 1971   0.0000       4.245716       115.5318 
 1972   0.0000       4.249531       115.6356 
 1973   0.0000       4.251722       115.6952 
 1974   0.0000       4.254965       115.7835 
 1975   0.0000       4.256372       115.8218 
 1976   0.0000       4.260002       115.9205 
 1977   0.0000       4.261875       115.9715 
 1978   0.0000       4.267181       116.1159 
 1979   0.0000       4.268429       116.1499 
 1980   0.0000       4.270905       116.2172 
 1981   0.0000       4.274244       116.3081 
 1982   0.0000       4.278278       116.4179 
 1983   0.0000       4.280027       116.4655 
 1984   0.0000       4.282086       116.5215 
 1985   0.0000       4.283393       116.5570 
 1986   0.0000       4.287500       116.6688 
 1987   0.0000       4.289278       116.7172 
 1988   0.0000       4.295888       116.8970 
 1989   0.0000       4.297664       116.9454 
 1990   0.0000       4.301440       117.0481 
 1991   0.0000       4.302780       117.0846 
 1992   0.0000       4.305343       117.1543 
 1993   0.0000       4.309820       117.2762 
 1994   0.0000       4.311248       117.3150 
 1995   0.0000       4.313096       117.3653 
 1996   0.0000       4.317004       117.4717 
 1997   0.0000       4.322142       117.6115 
 1998   0.0000       4.322882       117.6316 
 1999   0.0000       4.327317       117.7523 
 2000   0.0000       4.330297       117.8334 
 2001   0.0000       4.331372       117.8626 
 2002   0.0000       4.337105       118.0186 
 2003   0.0000       4.339002       118.0702 
 2004   0.0000       4.340572       118.1130 
 2005   0.0000       4.345008       118.2337 
 2006   0.0000       4.347468       118.3006 
 2007   0.0000       4.351706       118.4159 
 2008   0.0000       4.354893       118.5027 
 2009   0.0000       4.357821       118.5823 
 2010   0.0000       4.361193       118.6741 
 2011   0.0000       4.366248       118.8117 
 2012   0.0000       4.368607       118.8758 
 2013   0.0000       4.375084       119.0521 
 2014   0.0000       4.376922       119.1021 
 2015   0.0000       4.379099       119.1613 
 2016   0.0000       4.385952       119.3478 
 2017   0.0000       4.388854       119.4268 
 2018   0.0000       4.391799       119.5069 
 2019   0.0000       4.397034       119.6494 
 2020   0.0000       4.404776       119.8600 
 2021   0.0000       4.407203       119.9261 
 2022   0.0000       4.409721       119.9946 
 2023   0.0000       4.410481       120.0153 
 2024   0.0000       4.415917       120.1632 
 2025   0.0000       4.418378       120.2302 
 2026   0.0000       4.424009       120.3834 
 2027   0.0000       4.429903       120.5438 
 2028   0.0000       4.434520       120.6694 
 2029   0.0000       4.438015       120.7645 
 2030   0.0000       4.443564       120.9155 
 2031   0.0000       4.446188       120.9869 
 2032   0.0000       4.449612       121.0801 
 2033   0.0000       4.455458       121.2392 
 2034   0.0000       4.456212       121.2597 
 2035   0.0000       4.459693       121.3544 
 2036   0.0000       4.466566       121.5414 
 2037   0.0000       4.477794       121.8470 
 2038   0.0000       4.479895       121.9041 
 2039   0.0000       4.485747       122.0634 
 2040   0.0000       4.491234       122.2127 
 2041   0.0000       4.496867       122.3660 
 2042   0.0000       4.501434       122.4902 
 2043   0.0000       4.506683       122.6331 
 2044   0.0000       4.511108       122.7535 
 2045   0.0000       4.516626       122.9036 
 2046   0.0000       4.521943       123.0483 
 2047   0.0000       4.527524       123.2002 
 2048   0.0000       4.536015       123.4312 
 2049   0.0000       4.539092       123.5150 
 2050   0.0000       4.541033       123.5678 
 2051   0.0000       4.543579       123.6371 
 2052   0.0000       4.544984       123.6753 
 2053   0.0000       4.552689       123.8850 
 2054   0.0000       4.555797       123.9695 
 2055   0.0000       4.562597       124.1546 
 2056   0.0000       4.565077       124.2221 
 2057   0.0000       4.569581       124.3446 
 2058   0.0000       4.572031       124.4113 
 2059   0.0000       4.574705       124.4840 
 2060   0.0000       4.577375       124.5567 
 2061   0.0000       4.583975       124.7363 
 2062   0.0000       4.591181       124.9324 
 2063   0.0000       4.595532       125.0508 
 2064   0.0000       4.600789       125.1938 
 2065   0.0000       4.606294       125.3436 
 2066   0.0000       4.610643       125.4620 
 2067   0.0000       4.615046       125.5818 
 2068   0.0000       4.617910       125.6597 
 2069   0.0000       4.626554       125.8949 
 2070   0.0000       4.629897       125.9859 
 2071   0.0000       4.634012       126.0979 
 2072   0.0000       4.636320       126.1607 
 2073   0.0000       4.638377       126.2167 
 2074   0.0000       4.648711       126.4979 
 2075   0.0000       4.651752       126.5806 
 2076   0.0000       4.654605       126.6582 
 2077   0.0000       4.658319       126.7593 
 2078   0.0000       4.662284       126.8672 
 2079   0.0000       4.667767       127.0164 
 2080   0.0000       4.670009       127.0774 
 2081   0.0000       4.672853       127.1548 
 2082   0.0000       4.675315       127.2218 
 2083   0.0000       4.681135       127.3802 
 2084   0.0000       4.684446       127.4703 
 2085   0.0000       4.686466       127.5252 
 2086   0.0000       4.688649       127.5846 
 2087   0.0000       4.693278       127.7106 
 2088   0.0000       4.694670       127.7485 
 2089   0.0000       4.695596       127.7737 
 2090   0.0000       4.698306       127.8474 
 2091   0.0000       4.704776       128.0235 
 2092   0.0000       4.707022       128.0846 
 2093   0.0000       4.708452       128.1235 
 2094   0.0000       4.710236       128.1720 
 2095   0.0000       4.713961       128.2734 
 2096   0.0000       4.714407       128.2855 
 2097   0.0000       4.718150       128.3874 
 2098   0.0000       4.720294       128.4457 
 2099   0.0000       4.722792       128.5137 
 2100   0.0000       4.724345       128.5560 
 2101   0.0000       4.727683       128.6468 
 2102   0.0000       4.728638       128.6728 
 2103   0.0000       4.728946       128.6812 
 2104   0.0000       4.732949       128.7901 
 2105   0.0000       4.735639       128.8633 
 2106   0.0000       4.739456       128.9672 
 2107   0.0000       4.743641       129.0810 
 2108   0.0000       4.744928       129.1161 
 2109   0.0000       4.745625       129.1350 
 2110   0.0000       4.750801       129.2759 
 2111   0.0000       4.751462       129.2939 
 2112   0.0000       4.752233       129.3148 
 2113   0.0000       4.755086       129.3925 
 2114   0.0000       4.756659       129.4353 
 2115   0.0000       4.759585       129.5149 
 2116   0.0000       4.760074       129.5282 
 2117   0.0000       4.762753       129.6011 
 2118   0.0000       4.765933       129.6876 
 2119   0.0000       4.766779       129.7107 
 2120   0.0000       4.769406       129.7821 
 2121   0.0000       4.773224       129.8860 
 2122   0.0000       4.777231       129.9951 
 2123   0.0000       4.781332       130.1067 
 2124   0.0000       4.782856       130.1481 
 2125   0.0000       4.785856       130.2298 
 2126   0.0000       4.787578       130.2766 
 2127   0.0000       4.793185       130.4292 
 2128   0.0000       4.794297       130.4595 
 2129   0.0000       4.796289       130.5136 
 2130   0.0000       4.800372       130.6248 
 2131   0.0000       4.802918       130.6940 
 2132   0.0000       4.806022       130.7785 
 2133   0.0000       4.808143       130.8362 
 2134   0.0000       4.811467       130.9267 
 2135   0.0000       4.815021       131.0234 
 2136   0.0000       4.817357       131.0869 
 2137   0.0000       4.823455       131.2529 
 2138   0.0000       4.823674       131.2589 
 2139   0.0000       4.828636       131.3939 
 2140   0.0000       4.830372       131.4411 
 2141   0.0000       4.832622       131.5023 
 2142   0.0000       4.833887       131.5368 
 2143   0.0000       4.836052       131.5957 
 2144   0.0000       4.839402       131.6868 
 2145   0.0000       4.840648       131.7207 
 2146   0.0000       4.843245       131.7914 
 2147   0.0000       4.845023       131.8398 
 2148   0.0000       4.846270       131.8737 
 2149   0.0000       4.852842       132.0525 
 2150   0.0000       4.854031       132.0849 
 2151   0.0000       4.856947       132.1642 
 2152   0.0000       4.861065       132.2763 
 2153   0.0000       4.864390       132.3668 
 2154   0.0000       4.867629       132.4549 
 2155   0.0000       4.872595       132.5900 
 2156   0.0000       4.874953       132.6542 
 2157   0.0000       4.879531       132.7788 
 2158   0.0000       4.882446       132.8581 
 2159   0.0000       4.883862       132.8966 
 2160   0.0000       4.885996       132.9547 
 2161   0.0000       4.888883       133.0333 
 2162   0.0000       4.890472       133.0765 
 2163   0.0000       4.893927       133.1705 
 2164   0.0000       4.896282       133.2346 
 2165   0.0000       4.897005       133.2543 
 2166   0.0000       4.899177       133.3134 
 2167   0.0000       4.901531       133.3774 
 2168   0.0000       4.905325       133.4807 
 2169   0.0000       4.910095       133.6105 
 2170   0.0000       4.912173       133.6670 
 2171   0.0000       4.913732       133.7095 
 2172   0.0000       4.916136       133.7749 
 2173   0.0000       4.918324       133.8344 
 2174   0.0000       4.922139       133.9382 
 2175   0.0000       4.923399       133.9725 
 2176   0.0000       4.927870       134.0942 
 2177   0.0000       4.930596       134.1683 
 2178   0.0000       4.933247       134.2405 
 2179   0.0000       4.936808       134.3374 
 2180   0.0000       4.937752       134.3631 
 2181   0.0000       4.942176       134.4834 
 2182   0.0000       4.942963       134.5049 
 2183   0.0000       4.946667       134.6056 
 2184   0.0000       4.950636       134.7137 
 2185   0.0000       4.953291       134.7859 
 2186   0.0000       4.955960       134.8585 
 2187   0.0000       4.960410       134.9796 
 2188   0.0000       4.964231       135.0836 
 2189   0.0000       4.967034       135.1599 
 2190   0.0000       4.968774       135.2072 
 2191   0.0000       4.973809       135.3442 
 2192   0.0000       4.974746       135.3697 
 2193   0.0000       4.977960       135.4572 
 2194   0.0000       4.981620       135.5568 
 2195   0.0000       4.983788       135.6158 
 2196   0.0000       4.985948       135.6745 
 2197   0.0000       4.988322       135.7391 
 2198   0.0000       4.993284       135.8742 
 2199   0.0000       4.995316       135.9295 
 2200   0.0000       4.998718       136.0220 
 2201   0.0000       5.001848       136.1072 
 2202   0.0000       5.006510       136.2341 
 2203   0.0000       5.008441       136.2866 
 2204   0.0000       5.009950       136.3277 
 2205   0.0000       5.014651       136.4556 
 2206   0.0000       5.019748       136.5943 
 2207   0.0000       5.024343       136.7193 
 2208   0.0000       5.028182       136.8238 
 2209   0.0000       5.033380       136.9652 
 2210   0.0000       5.035099       137.0120 
 2211   0.0000       5.036209       137.0422 
 2212   0.0000       5.037973       137.0902 
 2213   0.0000       5.041924       137.1977 
 2214   0.0000       5.046356       137.3183 
 2215   0.0000       5.047755       137.3564 
 2216   0.0000       5.052499       137.4855 
 2217   0.0000       5.054198       137.5317 
 2218   0.0000       5.057378       137.6183 
 2219   0.0000       5.062906       137.7687 
 2220   0.0000       5.064538       137.8131 
 2221   0.0000       5.067196       137.8854 
 2222   0.0000       5.072117       138.0193 
 2223   0.0000       5.075593       138.1139 
 2224   0.0000       5.080389       138.2444 
 2225   0.0000       5.081567       138.2765 
 2226   0.0000       5.088386       138.4620 
 2227   0.0000       5.095855       138.6653 
 2228   0.0000       5.097876       138.7203 
 2229   0.0000       5.104287       138.8947 
 2230   0.0000       5.104550       138.9019 
 2231   0.0000       5.107188       138.9737 
 2232   0.0000       5.113180       139.1367 
 2233   0.0000       5.118701       139.2869 
 2234   0.0000       5.129317       139.5758 
 2235   0.0000       5.134064       139.7050 
 2236   0.0000       5.138233       139.8184 
 2237   0.0000       5.146156       140.0340 
 2238   0.0000       5.153141       140.2241 
 2239   0.0000       5.157128       140.3326 
 2240   0.0000       5.160123       140.4141 
 2241   0.0000       5.161272       140.4453 
 2242   0.0000       5.168456       140.6408 
 2243   0.0000       5.169878       140.6795 
 2244   0.0000       5.175556       140.8340 
 2245   0.0000       5.179689       140.9465 
 2246   0.0000       5.182042       141.0105 
 2247   0.0000       5.189471       141.2127 
 2248   0.0000       5.190716       141.2466 
 2249   0.0000       5.194925       141.3611 
 2250   0.0000       5.199499       141.4856 
 2251   0.0000       5.209249       141.7509 
 2252   0.0000       5.210781       141.7926 
 2253   0.0000       5.212491       141.8391 
 2254   0.0000       5.215357       141.9171 
 2255   0.0000       5.221455       142.0830 
 2256   0.0000       5.227491       142.2473 
 2257   0.0000       5.235128       142.4551 
 2258   0.0000       5.242765       142.6629 
 2259   0.0000       5.248816       142.8275 
 2260   0.0000       5.252609       142.9308 
 2261   0.0000       5.260599       143.1482 
 2262   0.0000       5.263250       143.2203 
 2263   0.0000       5.268276       143.3571 
 2264   0.0000       5.269707       143.3960 
 2265   0.0000       5.274281       143.5205 
 2266   0.0000       5.278452       143.6340 
 2267   0.0000       5.281116       143.7065 
 2268   0.0000       5.289448       143.9332 
 2269   0.0000       5.291468       143.9882 
 2270   0.0000       5.295979       144.1109 
 2271   0.0000       5.300047       144.2216 
 2272   0.0000       5.303353       144.3116 
 2273   0.0000       5.314169       144.6059 
 2274   0.0000       5.325005       144.9008 
 2275   0.0000       5.328789       145.0037 
 2276   0.0000       5.339521       145.2958 
 2277   0.0000       5.343710       145.4098 
 2278   0.0000       5.350995       145.6080 
 2279   0.0000       5.352685       145.6540 
 2280   0.0000       5.358830       145.8212 
 2281   0.0000       5.362948       145.9332 
 2282   0.0000       5.366878       146.0402 
 2283   0.0000       5.373455       146.2191 
 2284   0.0000       5.392694       146.7427 
 2285   0.0000       5.397369       146.8699 
 2286   0.0000       5.404778       147.0715 
 2287   0.0000       5.413173       147.2999 
 2288   0.0000       5.420629       147.5028 
 2289   0.0000       5.424934       147.6200 
 2290   0.0000       5.434502       147.8803 
 2291   0.0000       5.436733       147.9410 
 2292   0.0000       5.442610       148.1009 
 2293   0.0000       5.453634       148.4009 
 2294   0.0000       5.474983       148.9819 
 2295   0.0000       5.484618       149.2440 
 2296   0.0000       5.485690       149.2732 
 2297   0.0000       5.497112       149.5840 
 2298   0.0000       5.498470       149.6210 
 2299   0.0000       5.509532       149.9220 
 2300   0.0000       5.518396       150.1632 
 2301   0.0000       5.523995       150.3155 
 2302   0.0000       5.525730       150.3627 
 2303   0.0000       5.536793       150.6638 
 2304   0.0000       5.549336       151.0051 
 2305   0.0000       5.564151       151.4082 
 2306   0.0000       5.570525       151.5817 
 2307   0.0000       5.578383       151.7955 
 2308   0.0000       5.582839       151.9168 
 2309   0.0000       5.592350       152.1756 
 2310   0.0000       5.595461       152.2602 
 2311   0.0000       5.604120       152.4958 
 2312   0.0000       5.624364       153.0467 
 2313   0.0000       5.629509       153.1867 
 2314   0.0000       5.635980       153.3628 
 2315   0.0000       5.639967       153.4713 
 2316   0.0000       5.645218       153.6142 
 2317   0.0000       5.655301       153.8886 
 2318   0.0000       5.672386       154.3535 
 2319   0.0000       5.678419       154.5176 
 2320   0.0000       5.686699       154.7429 
 2321   0.0000       5.695693       154.9877 
 2322   0.0000       5.702671       155.1776 
 2323   0.0000       5.709118       155.3530 
 2324   0.0000       5.710303       155.3852 
 2325   0.0000       5.718467       155.6074 
 2326   0.0000       5.734394       156.0408 
 2327   0.0000       5.736470       156.0973 
 2328   0.0000       5.740992       156.2203 
 2329   0.0000       5.745287       156.3372 
 2330   0.0000       5.747995       156.4109 
 2331   0.0000       5.764517       156.8605 
 2332   0.0000       5.777828       157.2227 
 2333   0.0000       5.800152       157.8302 
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 2336   0.0000       5.826429       158.5452 
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 2339   0.0000       5.836551       158.8206 
 2340   0.0000       5.850164       159.1911 
 2341   0.0000       5.871045       159.7593 
 2342   0.0000       5.876050       159.8955 
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 2344   0.0000       5.898616       160.5095 
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 2346   0.0000       5.912196       160.8790 
 2347   0.0000       5.914467       160.9408 
 2348   0.0000       5.926490       161.2680 
 2349   0.0000       5.937261       161.5611 
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 2351   0.0000       5.943412       161.7285 
 2352   0.0000       5.950342       161.9170 
 2353   0.0000       5.955799       162.0655 
 2354   0.0000       5.962024       162.2349 
 2355   0.0000       5.971041       162.4803 
 2356   0.0000       5.978301       162.6778 
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 2406   0.0000       6.162249       167.6833 
 2407   0.0000       6.166852       167.8086 
 2408   0.0000       6.169342       167.8763 
 2409   0.0000       6.172780       167.9699 
 2410   0.0000       6.175631       168.0475 
 2411   0.0000       6.182631       168.2379 
 2412   0.0000       6.187241       168.3634 
 2413   0.0000       6.193221       168.5261 
 2414   0.0000       6.203018       168.7927 
 2415   0.0000       6.214533       169.1060 
 2416   0.0000       6.218308       169.2088 
 2417   0.0000       6.226328       169.4270 
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 2419   0.0000       6.240379       169.8094 
 2420   0.0000       6.243466       169.8934 
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 2422   0.0000       6.255578       170.2229 
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 2428   0.0000       6.289770       171.1534 
 2429   0.0000       6.294831       171.2911 
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 2433   0.0000       6.322146       172.0343 
 2434   0.0000       6.327111       172.1694 
 2435   0.0000       6.329198       172.2262 
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 2438   0.0000       6.339668       172.5111 
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 2447   0.0000       6.392227       173.9413 
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 2449   0.0000       6.413527       174.5209 
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 2453   0.0000       6.441279       175.2761 
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 2456   0.0000       6.459726       175.7781 
 2457   0.0000       6.460644       175.8031 
 2458   0.0000       6.464150       175.8985 
 2459   0.0000       6.486709       176.5123 
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 2712   0.0000       7.274380       197.9459 
 2713   0.0000       7.280463       198.1115 
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 2754   0.0000       7.469479       203.2549 
 2755   0.0000       7.474027       203.3786 
 2756   0.0000       7.474784       203.3992 
 2757   0.0000       7.479491       203.5273 
 2758   0.0000       7.483120       203.6260 
 2759   0.0000       7.486577       203.7201 
 2760   0.0000       7.499563       204.0735 
 2761   0.0000       7.502370       204.1499 
 2762   0.0000       7.511277       204.3922 
 2763   0.0000       7.516852       204.5439 
 2764   0.0000       7.521971       204.6832 
 2765   0.0000       7.528637       204.8646 
 2766   0.0000       7.542698       205.2473 
 2767   0.0000       7.547550       205.3793 
 2768   0.0000       7.551992       205.5001 
 2769   0.0000       7.556378       205.6195 
 2770   0.0000       7.566305       205.8896 
 2771   0.0000       7.568521       205.9499 
 2772   0.0000       7.584945       206.3969 
 2773   0.0000       7.595367       206.6805 
 2774   0.0000       7.599260       206.7864 
 2775   0.0000       7.621861       207.4014 
 2776   0.0000       7.631280       207.6577 
 2777   0.0000       7.635772       207.7799 
 2778   0.0000       7.666792       208.6240 
 2779   0.0000       7.683248       209.0718 
 2780   0.0000       7.705610       209.6803 
 2781   0.0000       7.713924       209.9065 
 2782   0.0000       7.798128       212.1979 
 2783   0.0000       7.809351       212.5032 
 2784   0.0000       7.846753       213.5210 
 2785   0.0000       7.978529       217.1068 
 2786   0.0000       7.990067       217.4208 
 2787   0.0000       8.027278       218.4333 
 2788   0.0000       8.038605       218.7416 
 2789   0.0000       8.040886       218.8036 
 2790   0.0000       8.064207       219.4382 
 2791   0.0000       8.073881       219.7015 
 2792   0.0000       8.086385       220.0417 
 2793   0.0000       8.131399       221.2666 
 2794   0.0000       8.132274       221.2904 
 2795   0.0000       8.146742       221.6841 
 2796   0.0000       8.151268       221.8073 
 2797   0.0000       8.155863       221.9323 
 2798   0.0000       8.160208       222.0506 
 2799   0.0000       8.171207       222.3498 
 2800   0.0000       8.205458       223.2819 
 2801   0.0000       8.214160       223.5186 
 2802   0.0000       8.229107       223.9254 
 2803   0.0000       8.232404       224.0151 
 2804   0.0000       8.246738       224.4051 
 2805   0.0000       8.283344       225.4012 
 2806   0.0000       8.286729       225.4933 
 2807   0.0000       8.297101       225.7756 
 2808   0.0000       8.309332       226.1084 
 2809   0.0000       8.319410       226.3827 
 2810   0.0000       8.333336       226.7616 
 2811   0.0000       8.357783       227.4268 
 2812   0.0000       8.372052       227.8151 
 2813   0.0000       8.391558       228.3459 
 2814   0.0000       8.408473       228.8062 
 2815   0.0000       8.448302       229.8900 
 2816   0.0000       8.468051       230.4274 
 2817   0.0000       8.479149       230.7294 
 2818   0.0000       8.507470       231.5000 
 2819   0.0000      11.945629       325.0571 
 2820   0.0000      12.809850       348.5737 
 2821   0.0000      12.816421       348.7526 
 2822   0.0000      12.962812       352.7361 
 2823   0.0000      12.965967       352.8219 
 2824   0.0000      13.099678       356.4603 
 2825   0.0000      13.245198       360.4202 
 2826   0.0000      13.349086       363.2471 
 2827   0.0000      13.460903       366.2898 
 2828   0.0000      13.488384       367.0376 
 2829   0.0000      13.507537       367.5588 
 2830   0.0000      13.557181       368.9097 
 2831   0.0000      13.654207       371.5499 
 2832   0.0000      13.708808       373.0356 
 2833   0.0000      13.724790       373.4705 
 2834   0.0000      13.857926       377.0933 
 2835   0.0000      13.871889       377.4733 
 2836   0.0000      13.956443       379.7741 
 2837   0.0000      13.968976       380.1152 
 2838   0.0000      14.030653       381.7935 
 2839   0.0000      14.147483       384.9726 
 2840   0.0000      14.232602       387.2888 
 2841   0.0000      14.336961       390.1286 
 2842   0.0000      14.409194       392.0941 
 2843   0.0000      14.477967       393.9655 
 2844   0.0000      14.523402       395.2019 
 2845   0.0000      14.659541       398.9064 
 2846   0.0000      14.863907       404.4675 
 2847   0.0000      14.905540       405.6004 
 2848   0.0000      15.016312       408.6146 
 2849   0.0000      15.100050       410.8933 
 2850   0.0000      15.250348       414.9831 
 2851   0.0000      15.280443       415.8020 
 2852   0.0000      15.353765       417.7972 
 2853   0.0000      15.499892       421.7735 
 2854   0.0000      16.114917       438.5092 
 2855   0.0000      16.641882       452.8486 
 2856   0.0000      16.915097       460.2832 
 2857   0.0000      17.557956       477.7763 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.315251
   1 H :    0.213173
   2 H :    0.125699
   3 C :   -0.381340
   4 H :    0.132610
   5 H :    0.240397
   6 C :    0.220158
   7 H :    0.163999
   8 H :    0.176496
   9 C :   -0.632715
  10 H :    0.182726
  11 H :    0.219856
  12 O :   -0.517510
  13 H :    0.192274
  14 O :   -0.476310
  15 H :    0.274648
  16 O :   -0.528124
  17 H :    0.226961
  18 H :    0.267552
  19 O :   -0.568513
  20 H :    0.237350
  21 H :    0.311392
  22 O :   -0.418198
  23 H :    0.198580
  24 H :    0.241501
  25 O :   -0.586806
  26 H :    0.342141
  27 H :    0.245118
  28 O :   -0.465141
  29 H :    0.244591
  30 H :    0.222272
  31 O :   -0.609149
  32 H :    0.253251
  33 H :    0.316333
  34 O :   -0.664428
  35 H :    0.321540
  36 H :    0.324346
  37 O :   -0.467516
  38 H :    0.254831
  39 H :    0.214671
  40 O :   -0.682938
  41 H :    0.430318
  42 H :    0.260112
  43 O :   -0.472873
  44 H :    0.279074
  45 H :    0.242380
  46 O :   -0.557814
  47 H :    0.219498
  48 H :    0.300011
  49 O :   -0.532497
  50 H :    0.249390
  51 H :    0.263733
  52 O :   -0.644590
  53 H :    0.301837
  54 H :    0.303779
  55 O :   -0.539452
  56 H :    0.304891
  57 H :    0.229324
  58 O :   -0.725201
  59 H :    0.415806
  60 H :    0.328723
  61 O :   -0.567675
  62 H :    0.284554
  63 H :    0.286079
  64 O :   -0.500315
  65 H :    0.201436
  66 H :    0.314974
  67 O :   -0.581843
  68 H :    0.338751
  69 H :    0.272357
  70 O :   -0.505967
  71 H :    0.319671
  72 H :    0.221285
  73 O :   -0.560273
  74 H :    0.289041
  75 H :    0.275645
  76 O :   -0.612367
  77 H :    0.264222
  78 H :    0.365871
  79 O :   -0.480444
  80 H :    0.255242
  81 H :    0.253735
  82 O :   -0.587125
  83 H :    0.362673
  84 H :    0.255857
  85 O :   -0.559772
  86 H :    0.324364
  87 H :    0.259053
  88 O :   -0.418665
  89 H :    0.273959
  90 H :    0.223990
  91 O :   -0.427716
  92 H :    0.240865
  93 H :    0.205165
  94 O :   -0.584759
  95 H :    0.275273
  96 H :    0.313822
  97 O :   -0.580217
  98 H :    0.289821
  99 H :    0.291940
 100 O :   -0.480587
 101 H :    0.266479
 102 H :    0.247530
 103 O :   -0.500858
 104 H :    0.279895
 105 H :    0.227126
 106 O :   -0.629519
 107 H :    0.292429
 108 H :    0.319911
 109 O :   -0.659593
 110 H :    0.326278
 111 H :    0.316496
 112 O :   -0.612526
 113 H :    0.338744
 114 H :    0.268711
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.615219
   1 H :    0.153427
   2 H :    0.136232
   3 C :   -0.360795
   4 H :    0.184715
   5 H :    0.162479
   6 C :   -0.436788
   7 H :    0.173130
   8 H :    0.181169
   9 C :   -0.617731
  10 H :    0.165013
  11 H :    0.166456
  12 O :    0.327802
  13 H :   -0.121657
  14 O :    0.284050
  15 H :   -0.062430
  16 O :    0.323854
  17 H :   -0.189881
  18 H :   -0.161256
  19 O :    0.355502
  20 H :   -0.166622
  21 H :   -0.147341
  22 O :    0.346783
  23 H :   -0.149855
  24 H :   -0.149443
  25 O :    0.262003
  26 H :   -0.159554
  27 H :   -0.114391
  28 O :    0.288198
  29 H :   -0.136562
  30 H :   -0.153340
  31 O :    0.211753
  32 H :   -0.138007
  33 H :   -0.114798
  34 O :    0.208456
  35 H :   -0.055217
  36 H :   -0.162196
  37 O :    0.213587
  38 H :   -0.133922
  39 H :   -0.101251
  40 O :    0.026654
  41 H :    0.059030
  42 H :   -0.092216
  43 O :    0.302588
  44 H :   -0.041369
  45 H :   -0.144510
  46 O :    0.187856
  47 H :   -0.152050
  48 H :   -0.088245
  49 O :    0.268386
  50 H :   -0.081007
  51 H :   -0.225078
  52 O :    0.180624
  53 H :   -0.117848
  54 H :   -0.117944
  55 O :    0.239639
  56 H :   -0.113389
  57 H :   -0.191706
  58 O :    0.070055
  59 H :    0.004251
  60 H :   -0.091763
  61 O :    0.170454
  62 H :   -0.123308
  63 H :   -0.093230
  64 O :    0.188285
  65 H :   -0.129429
  66 H :   -0.060284
  67 O :    0.255067
  68 H :   -0.133223
  69 H :   -0.125837
  70 O :    0.290081
  71 H :   -0.114539
  72 H :   -0.127921
  73 O :    0.183275
  74 H :   -0.109371
  75 H :   -0.066159
  76 O :    0.156271
  77 H :   -0.114411
  78 H :   -0.043699
  79 O :    0.290712
  80 H :   -0.107934
  81 H :   -0.148079
  82 O :    0.282198
  83 H :   -0.045956
  84 H :   -0.115955
  85 O :    0.225093
  86 H :   -0.087327
  87 H :   -0.090898
  88 O :    0.387994
  89 H :   -0.088817
  90 H :   -0.129453
  91 O :    0.327361
  92 H :   -0.087136
  93 H :   -0.156540
  94 O :    0.236661
  95 H :   -0.114982
  96 H :   -0.088483
  97 O :    0.136868
  98 H :   -0.109539
  99 H :   -0.050998
 100 O :    0.271752
 101 H :   -0.055073
 102 H :   -0.119141
 103 O :    0.189526
 104 H :   -0.078408
 105 H :   -0.113350
 106 O :    0.120730
 107 H :   -0.150095
 108 H :   -0.052791
 109 O :    0.251805
 110 H :   -0.137302
 111 H :   -0.120780
 112 O :    0.189540
 113 H :   -0.122866
 114 H :   -0.118664
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.585169  s :     2.585169
      pz      :     0.772364  p :     2.532623
      px      :     0.849403
      py      :     0.910856
      dz2     :     0.240157  d :     1.025964
      dxz     :     0.198190
      dyz     :     0.245529
      dx2y2   :     0.243931
      dxy     :     0.098156
      f0      :     0.100418  f :     0.471462
      f+1     :     0.072806
      f-1     :     0.087947
      f+2     :     0.080341
      f-2     :     0.059677
      f+3     :     0.029489
      f-3     :     0.040784
  1 H s       :     0.675412  s :     0.675412
      pz      :     0.033495  p :     0.144884
      px      :     0.071405
      py      :     0.039984
      dz2     :     0.002680  d :     0.026277
      dxz     :     0.006829
      dyz     :     0.000884
      dx2y2   :     0.007744
      dxy     :     0.008140
  2 H s       :     0.679671  s :     0.679671
      pz      :     0.045204  p :     0.155423
      px      :     0.042338
      py      :     0.067881
      dz2     :     0.004661  d :     0.028675
      dxz     :     0.002500
      dyz     :     0.008258
      dx2y2   :     0.006601
      dxy     :     0.006654
  3 C s       :     2.566095  s :     2.566095
      pz      :     0.849314  p :     2.592332
      px      :     0.856227
      py      :     0.886791
      dz2     :     0.159933  d :     0.849180
      dxz     :     0.126641
      dyz     :     0.186930
      dx2y2   :     0.216335
      dxy     :     0.159341
      f0      :     0.023944  f :     0.353189
      f+1     :     0.021516
      f-1     :     0.090351
      f+2     :     0.047258
      f-2     :     0.062138
      f+3     :     0.048486
      f-3     :     0.059496
  4 H s       :     0.649570  s :     0.649570
      pz      :     0.062458  p :     0.139788
      px      :     0.044733
      py      :     0.032596
      dz2     :     0.008676  d :     0.025927
      dxz     :     0.006894
      dyz     :     0.006374
      dx2y2   :     0.002531
      dxy     :     0.001452
  5 H s       :     0.644425  s :     0.644425
      pz      :     0.041486  p :     0.162000
      px      :     0.074429
      py      :     0.046085
      dz2     :     0.002605  d :     0.031097
      dxz     :     0.009023
      dyz     :     0.000921
      dx2y2   :     0.008900
      dxy     :     0.009647
  6 C s       :     2.549109  s :     2.549109
      pz      :     0.859531  p :     2.592008
      px      :     0.846565
      py      :     0.885912
      dz2     :     0.150088  d :     0.911293
      dxz     :     0.159890
      dyz     :     0.221470
      dx2y2   :     0.218259
      dxy     :     0.161586
      f0      :     0.026448  f :     0.384378
      f+1     :     0.014228
      f-1     :     0.103418
      f+2     :     0.049849
      f-2     :     0.064460
      f+3     :     0.064454
      f-3     :     0.061521
  7 H s       :     0.634369  s :     0.634369
      pz      :     0.046106  p :     0.160149
      px      :     0.071740
      py      :     0.042303
      dz2     :     0.002955  d :     0.032352
      dxz     :     0.010024
      dyz     :     0.001719
      dx2y2   :     0.008589
      dxy     :     0.009065
  8 H s       :     0.639303  s :     0.639303
      pz      :     0.062683  p :     0.148995
      px      :     0.050063
      py      :     0.036250
      dz2     :     0.008816  d :     0.030533
      dxz     :     0.007740
      dyz     :     0.007002
      dx2y2   :     0.004229
      dxy     :     0.002746
  9 C s       :     2.575397  s :     2.575397
      pz      :     0.843552  p :     2.503769
      px      :     0.861990
      py      :     0.798227
      dz2     :     0.202776  d :     1.047991
      dxz     :     0.156754
      dyz     :     0.249501
      dx2y2   :     0.255720
      dxy     :     0.183240
      f0      :     0.028612  f :     0.490574
      f+1     :     0.024410
      f-1     :     0.133897
      f+2     :     0.073247
      f-2     :     0.089866
      f+3     :     0.074672
      f-3     :     0.065870
 10 H s       :     0.662543  s :     0.662543
      pz      :     0.036350  p :     0.145137
      px      :     0.073417
      py      :     0.035370
      dz2     :     0.002544  d :     0.027308
      dxz     :     0.008078
      dyz     :     0.000445
      dx2y2   :     0.008284
      dxy     :     0.007956
 11 H s       :     0.673579  s :     0.673579
      pz      :     0.061359  p :     0.134447
      px      :     0.043648
      py      :     0.029440
      dz2     :     0.008161  d :     0.025518
      dxz     :     0.007169
      dyz     :     0.005736
      dx2y2   :     0.003052
      dxy     :     0.001400
 12 O s       :     3.078103  s :     3.078103
      pz      :     1.406635  p :     4.165164
      px      :     1.516593
      py      :     1.241936
      dz2     :     0.073468  d :     0.350572
      dxz     :     0.047296
      dyz     :     0.097102
      dx2y2   :     0.079038
      dxy     :     0.053668
      f0      :     0.007594  f :     0.078360
      f+1     :     0.003331
      f-1     :     0.022851
      f+2     :     0.012408
      f-2     :     0.012448
      f+3     :     0.007257
      f-3     :     0.012471
 13 H s       :     0.559126  s :     0.559126
      pz      :     0.146498  p :     0.461800
      px      :     0.103125
      py      :     0.212177
      dz2     :     0.016302  d :     0.100731
      dxz     :     0.010703
      dyz     :     0.028544
      dx2y2   :     0.019132
      dxy     :     0.026050
 14 O s       :     3.118479  s :     3.118479
      pz      :     1.314547  p :     4.200069
      px      :     1.481248
      py      :     1.404274
      dz2     :     0.081196  d :     0.327077
      dxz     :     0.079551
      dyz     :     0.092894
      dx2y2   :     0.036424
      dxy     :     0.037011
      f0      :     0.015792  f :     0.070326
      f+1     :     0.011546
      f-1     :     0.013119
      f+2     :     0.009419
      f-2     :     0.013827
      f+3     :     0.004357
      f-3     :     0.002267
 15 H s       :     0.571276  s :     0.571276
      pz      :     0.117814  p :     0.393018
      px      :     0.128364
      py      :     0.146840
      dz2     :     0.017758  d :     0.098135
      dxz     :     0.014223
      dyz     :     0.018487
      dx2y2   :     0.025822
      dxy     :     0.021845
 16 O s       :     3.156089  s :     3.156089
      pz      :     1.478802  p :     4.403252
      px      :     1.566262
      py      :     1.358188
      dz2     :     0.034121  d :     0.097871
      dxz     :     0.006915
      dyz     :     0.017973
      dx2y2   :     0.015555
      dxy     :     0.023308
      f0      :     0.004181  f :     0.018934
      f+1     :     0.001723
      f-1     :     0.005794
      f+2     :     0.001008
      f-2     :     0.001171
      f+3     :     0.002969
      f-3     :     0.002088
 17 H s       :     0.635165  s :     0.635165
      pz      :     0.212848  p :     0.443456
      px      :     0.126908
      py      :     0.103699
      dz2     :     0.038061  d :     0.111260
      dxz     :     0.032684
      dyz     :     0.026397
      dx2y2   :     0.007381
      dxy     :     0.006737
 18 H s       :     0.615355  s :     0.615355
      pz      :     0.105177  p :     0.443573
      px      :     0.127988
      py      :     0.210407
      dz2     :     0.008154  d :     0.102328
      dxz     :     0.005162
      dyz     :     0.030431
      dx2y2   :     0.028249
      dxy     :     0.030331
 19 O s       :     3.131933  s :     3.131933
      pz      :     1.308299  p :     4.370699
      px      :     1.506460
      py      :     1.555940
      dz2     :     0.028961  d :     0.120069
      dxz     :     0.024748
      dyz     :     0.027339
      dx2y2   :     0.021769
      dxy     :     0.017252
      f0      :     0.001540  f :     0.021797
      f+1     :     0.006801
      f-1     :     0.003304
      f+2     :     0.001706
      f-2     :     0.003823
      f+3     :     0.001426
      f-3     :     0.003196
 20 H s       :     0.625935  s :     0.625935
      pz      :     0.144928  p :     0.437174
      px      :     0.117709
      py      :     0.174537
      dz2     :     0.025833  d :     0.103512
      dxz     :     0.021784
      dyz     :     0.023818
      dx2y2   :     0.017335
      dxy     :     0.014742
 21 H s       :     0.604418  s :     0.604418
      pz      :     0.206006  p :     0.444323
      px      :     0.132567
      py      :     0.105749
      dz2     :     0.027895  d :     0.098600
      dxz     :     0.029227
      dyz     :     0.027657
      dx2y2   :     0.007615
      dxy     :     0.006207
 22 O s       :     3.145827  s :     3.145827
      pz      :     1.624656  p :     4.369783
      px      :     1.303393
      py      :     1.441733
      dz2     :     0.014979  d :     0.115108
      dxz     :     0.008537
      dyz     :     0.021785
      dx2y2   :     0.032525
      dxy     :     0.037282
      f0      :     0.001886  f :     0.022499
      f+1     :     0.002833
      f-1     :     0.002236
      f+2     :     0.000769
      f-2     :     0.002601
      f+3     :     0.008852
      f-3     :     0.003322
 23 H s       :     0.639419  s :     0.639419
      pz      :     0.125031  p :     0.402614
      px      :     0.170528
      py      :     0.107055
      dz2     :     0.008629  d :     0.107821
      dxz     :     0.038638
      dyz     :     0.001377
      dx2y2   :     0.024018
      dxy     :     0.035160
 24 H s       :     0.603285  s :     0.603285
      pz      :     0.115120  p :     0.447271
      px      :     0.116057
      py      :     0.216094
      dz2     :     0.008323  d :     0.098888
      dxz     :     0.009432
      dyz     :     0.027146
      dx2y2   :     0.031380
      dxy     :     0.022607
 25 O s       :     3.166970  s :     3.166970
      pz      :     1.318362  p :     4.440279
      px      :     1.597719
      py      :     1.524198
      dz2     :     0.019559  d :     0.112221
      dxz     :     0.016593
      dyz     :     0.044016
      dx2y2   :     0.014571
      dxy     :     0.017483
      f0      :     0.002569  f :     0.018526
      f+1     :     0.000998
      f-1     :     0.006239
      f+2     :     0.002443
      f-2     :     0.003913
      f+3     :     0.000840
      f-3     :     0.001525
 26 H s       :     0.598360  s :     0.598360
      pz      :     0.155135  p :     0.464648
      px      :     0.150658
      py      :     0.158856
      dz2     :     0.022037  d :     0.096545
      dxz     :     0.018265
      dyz     :     0.021639
      dx2y2   :     0.018209
      dxy     :     0.016396
 27 H s       :     0.623173  s :     0.623173
      pz      :     0.153552  p :     0.390043
      px      :     0.108830
      py      :     0.127662
      dz2     :     0.029574  d :     0.101175
      dxz     :     0.027468
      dyz     :     0.030139
      dx2y2   :     0.006461
      dxy     :     0.007532
 28 O s       :     3.162506  s :     3.162506
      pz      :     1.479565  p :     4.405945
      px      :     1.432837
      py      :     1.493544
      dz2     :     0.008584  d :     0.121465
      dxz     :     0.026674
      dyz     :     0.038392
      dx2y2   :     0.016689
      dxy     :     0.031124
      f0      :     0.001530  f :     0.021887
      f+1     :     0.001850
      f-1     :     0.003002
      f+2     :     0.002605
      f-2     :     0.005875
      f+3     :     0.003032
      f-3     :     0.003994
 29 H s       :     0.616820  s :     0.616820
      pz      :     0.156422  p :     0.414906
      px      :     0.115210
      py      :     0.143274
      dz2     :     0.028756  d :     0.104836
      dxz     :     0.017704
      dyz     :     0.023861
      dx2y2   :     0.017717
      dxy     :     0.016798
 30 H s       :     0.620433  s :     0.620433
      pz      :     0.111255  p :     0.424949
      px      :     0.159965
      py      :     0.153730
      dz2     :     0.014289  d :     0.107957
      dxz     :     0.019922
      dyz     :     0.015321
      dx2y2   :     0.031805
      dxy     :     0.026620
 31 O s       :     3.192617  s :     3.192617
      pz      :     1.498316  p :     4.448568
      px      :     1.435332
      py      :     1.514920
      dz2     :     0.010706  d :     0.127094
      dxz     :     0.032853
      dyz     :     0.031638
      dx2y2   :     0.035125
      dxy     :     0.016771
      f0      :     0.002378  f :     0.019968
      f+1     :     0.001307
      f-1     :     0.001899
      f+2     :     0.006508
      f-2     :     0.001335
      f+3     :     0.003428
      f-3     :     0.003113
 32 H s       :     0.618563  s :     0.618563
      pz      :     0.120116  p :     0.413797
      px      :     0.188511
      py      :     0.105170
      dz2     :     0.018083  d :     0.105647
      dxz     :     0.028767
      dyz     :     0.006476
      dx2y2   :     0.024124
      dxy     :     0.028198
 33 H s       :     0.574452  s :     0.574452
      pz      :     0.158352  p :     0.448654
      px      :     0.087024
      py      :     0.203278
      dz2     :     0.021301  d :     0.091692
      dxz     :     0.012149
      dyz     :     0.023990
      dx2y2   :     0.017180
      dxy     :     0.017072
 34 O s       :     3.229233  s :     3.229233
      pz      :     1.388874  p :     4.454512
      px      :     1.523131
      py      :     1.542506
      dz2     :     0.007295  d :     0.088889
      dxz     :     0.020399
      dyz     :     0.034201
      dx2y2   :     0.007597
      dxy     :     0.019397
      f0      :     0.002341  f :     0.018910
      f+1     :     0.000353
      f-1     :     0.004276
      f+2     :     0.003739
      f-2     :     0.004978
      f+3     :     0.000619
      f-3     :     0.002605
 35 H s       :     0.609449  s :     0.609449
      pz      :     0.120778  p :     0.354029
      px      :     0.092948
      py      :     0.140303
      dz2     :     0.024674  d :     0.091739
      dxz     :     0.017068
      dyz     :     0.025133
      dx2y2   :     0.012862
      dxy     :     0.012001
 36 H s       :     0.582918  s :     0.582918
      pz      :     0.151202  p :     0.478813
      px      :     0.173295
      py      :     0.154315
      dz2     :     0.021393  d :     0.100465
      dxz     :     0.018263
      dyz     :     0.016926
      dx2y2   :     0.022849
      dxy     :     0.021034
 37 O s       :     3.200360  s :     3.200360
      pz      :     1.644864  p :     4.499877
      px      :     1.527793
      py      :     1.327220
      dz2     :     0.010855  d :     0.070228
      dxz     :     0.006188
      dyz     :     0.008548
      dx2y2   :     0.011369
      dxy     :     0.033268
      f0      :     0.001533  f :     0.015948
      f+1     :     0.001305
      f-1     :     0.001552
      f+2     :     0.001326
      f-2     :     0.001944
      f+3     :     0.003729
      f-3     :     0.004559
 38 H s       :     0.630224  s :     0.630224
      pz      :     0.131122  p :     0.399336
      px      :     0.117121
      py      :     0.151093
      dz2     :     0.017970  d :     0.104361
      dxz     :     0.008899
      dyz     :     0.027684
      dx2y2   :     0.021297
      dxy     :     0.028510
 39 H s       :     0.639914  s :     0.639914
      pz      :     0.108997  p :     0.365708
      px      :     0.152902
      py      :     0.103809
      dz2     :     0.008860  d :     0.095629
      dxz     :     0.018876
      dyz     :     0.014666
      dx2y2   :     0.029173
      dxy     :     0.024054
 40 O s       :     3.296657  s :     3.296657
      pz      :     1.629643  p :     4.603383
      px      :     1.604723
      py      :     1.369018
      dz2     :     0.004362  d :     0.057389
      dxz     :     0.009009
      dyz     :     0.017227
      dx2y2   :     0.016496
      dxy     :     0.010296
      f0      :     0.002112  f :     0.015917
      f+1     :     0.000850
      f-1     :     0.000600
      f+2     :     0.004848
      f-2     :     0.003572
      f+3     :     0.000175
      f-3     :     0.003760
 41 H s       :     0.571976  s :     0.571976
      pz      :     0.105440  p :     0.296588
      px      :     0.117489
      py      :     0.073659
      dz2     :     0.013381  d :     0.072407
      dxz     :     0.017541
      dyz     :     0.011883
      dx2y2   :     0.016362
      dxy     :     0.013239
 42 H s       :     0.635459  s :     0.635459
      pz      :     0.118598  p :     0.364926
      px      :     0.096567
      py      :     0.149761
      dz2     :     0.013050  d :     0.091831
      dxz     :     0.004326
      dyz     :     0.029065
      dx2y2   :     0.020689
      dxy     :     0.024702
 43 O s       :     3.181453  s :     3.181453
      pz      :     1.488589  p :     4.404085
      px      :     1.282414
      py      :     1.633081
      dz2     :     0.004679  d :     0.092554
      dxz     :     0.045535
      dyz     :     0.019171
      dx2y2   :     0.019071
      dxy     :     0.004099
      f0      :     0.002558  f :     0.019321
      f+1     :     0.005399
      f-1     :     0.000916
      f+2     :     0.007251
      f-2     :     0.000654
      f+3     :     0.001402
      f-3     :     0.001141
 44 H s       :     0.603806  s :     0.603806
      pz      :     0.116624  p :     0.344888
      px      :     0.126376
      py      :     0.101888
      dz2     :     0.014160  d :     0.092675
      dxz     :     0.028939
      dyz     :     0.008139
      dx2y2   :     0.017176
      dxy     :     0.024261
 45 H s       :     0.632369  s :     0.632369
      pz      :     0.161432  p :     0.403105
      px      :     0.116917
      py      :     0.124757
      dz2     :     0.028431  d :     0.109036
      dxz     :     0.026182
      dyz     :     0.020786
      dx2y2   :     0.013833
      dxy     :     0.019804
 46 O s       :     3.196041  s :     3.196041
      pz      :     1.681437  p :     4.510927
      px      :     1.557972
      py      :     1.271518
      dz2     :     0.014100  d :     0.088767
      dxz     :     0.006548
      dyz     :     0.010477
      dx2y2   :     0.019311
      dxy     :     0.038330
      f0      :     0.001408  f :     0.016410
      f+1     :     0.001144
      f-1     :     0.003118
      f+2     :     0.001028
      f-2     :     0.000326
      f+3     :     0.007044
      f-3     :     0.002342
 47 H s       :     0.650450  s :     0.650450
      pz      :     0.124371  p :     0.396833
      px      :     0.129703
      py      :     0.142759
      dz2     :     0.008756  d :     0.104767
      dxz     :     0.007736
      dyz     :     0.031060
      dx2y2   :     0.025833
      dxy     :     0.031381
 48 H s       :     0.591744  s :     0.591744
      pz      :     0.112018  p :     0.402605
      px      :     0.137611
      py      :     0.152976
      dz2     :     0.009134  d :     0.093896
      dxz     :     0.012613
      dyz     :     0.021429
      dx2y2   :     0.024106
      dxy     :     0.026613
 49 O s       :     3.172762  s :     3.172762
      pz      :     1.436995  p :     4.458032
      px      :     1.633011
      py      :     1.388026
      dz2     :     0.037729  d :     0.083066
      dxz     :     0.011663
      dyz     :     0.008315
      dx2y2   :     0.020599
      dxy     :     0.004760
      f0      :     0.005442  f :     0.017755
      f+1     :     0.002296
      f-1     :     0.004508
      f+2     :     0.000741
      f-2     :     0.000255
      f+3     :     0.000672
      f-3     :     0.003842
 50 H s       :     0.617101  s :     0.617101
      pz      :     0.085865  p :     0.366694
      px      :     0.111029
      py      :     0.169801
      dz2     :     0.009710  d :     0.097211
      dxz     :     0.000817
      dyz     :     0.027746
      dx2y2   :     0.025674
      dxy     :     0.033264
 51 H s       :     0.606664  s :     0.606664
      pz      :     0.260452  p :     0.505605
      px      :     0.142293
      py      :     0.102861
      dz2     :     0.037467  d :     0.112809
      dxz     :     0.039222
      dyz     :     0.030582
      dx2y2   :     0.003025
      dxy     :     0.002513
 52 O s       :     3.213027  s :     3.213027
      pz      :     1.418341  p :     4.514755
      px      :     1.659431
      py      :     1.436983
      dz2     :     0.030427  d :     0.074993
      dxz     :     0.005786
      dyz     :     0.010987
      dx2y2   :     0.021687
      dxy     :     0.006107
      f0      :     0.005003  f :     0.016600
      f+1     :     0.002336
      f-1     :     0.003057
      f+2     :     0.001810
      f-2     :     0.000112
      f+3     :     0.001155
      f-3     :     0.003128
 53 H s       :     0.632620  s :     0.632620
      pz      :     0.173988  p :     0.384972
      px      :     0.122164
      py      :     0.088820
      dz2     :     0.035758  d :     0.100255
      dxz     :     0.032138
      dyz     :     0.026285
      dx2y2   :     0.003408
      dxy     :     0.002665
 54 H s       :     0.600424  s :     0.600424
      pz      :     0.092149  p :     0.424326
      px      :     0.106553
      py      :     0.225624
      dz2     :     0.011532  d :     0.093194
      dxz     :     0.002230
      dyz     :     0.023826
      dx2y2   :     0.024794
      dxy     :     0.030812
 55 O s       :     3.179695  s :     3.179695
      pz      :     1.544322  p :     4.483630
      px      :     1.605262
      py      :     1.334047
      dz2     :     0.005874  d :     0.080588
      dxz     :     0.014363
      dyz     :     0.033016
      dx2y2   :     0.014999
      dxy     :     0.012335
      f0      :     0.002601  f :     0.016447
      f+1     :     0.001106
      f-1     :     0.002877
      f+2     :     0.003102
      f-2     :     0.003341
      f+3     :     0.001187
      f-3     :     0.002231
 56 H s       :     0.612096  s :     0.612096
      pz      :     0.123190  p :     0.407993
      px      :     0.111703
      py      :     0.173100
      dz2     :     0.013184  d :     0.093300
      dxz     :     0.008595
      dyz     :     0.026993
      dx2y2   :     0.020914
      dxy     :     0.023613
 57 H s       :     0.636935  s :     0.636935
      pz      :     0.176080  p :     0.444240
      px      :     0.145375
      py      :     0.122786
      dz2     :     0.025644  d :     0.110531
      dxz     :     0.020355
      dyz     :     0.024572
      dx2y2   :     0.022217
      dxy     :     0.017743
 58 O s       :     3.256292  s :     3.256292
      pz      :     1.501861  p :     4.592743
      px      :     1.685442
      py      :     1.405439
      dz2     :     0.023873  d :     0.064538
      dxz     :     0.007323
      dyz     :     0.012209
      dx2y2   :     0.012406
      dxy     :     0.008728
      f0      :     0.003067  f :     0.016372
      f+1     :     0.001526
      f-1     :     0.005724
      f+2     :     0.000311
      f-2     :     0.001307
      f+3     :     0.003158
      f-3     :     0.001279
 59 H s       :     0.586679  s :     0.586679
      pz      :     0.072273  p :     0.326357
      px      :     0.104798
      py      :     0.149286
      dz2     :     0.007936  d :     0.082712
      dxz     :     0.003004
      dyz     :     0.020320
      dx2y2   :     0.024688
      dxy     :     0.026763
 60 H s       :     0.621700  s :     0.621700
      pz      :     0.178492  p :     0.374450
      px      :     0.106917
      py      :     0.089040
      dz2     :     0.034684  d :     0.095613
      dxz     :     0.027498
      dyz     :     0.023107
      dx2y2   :     0.004828
      dxy     :     0.005496
 61 O s       :     3.225086  s :     3.225086
      pz      :     1.644505  p :     4.521594
      px      :     1.339952
      py      :     1.537137
      dz2     :     0.006862  d :     0.066617
      dxz     :     0.015653
      dyz     :     0.003144
      dx2y2   :     0.016244
      dxy     :     0.024714
      f0      :     0.001290  f :     0.016249
      f+1     :     0.000804
      f-1     :     0.001466
      f+2     :     0.003147
      f-2     :     0.002469
      f+3     :     0.005163
      f-3     :     0.001911
 62 H s       :     0.614974  s :     0.614974
      pz      :     0.132199  p :     0.415329
      px      :     0.177574
      py      :     0.105556
      dz2     :     0.016389  d :     0.093005
      dxz     :     0.027516
      dyz     :     0.006111
      dx2y2   :     0.017863
      dxy     :     0.025126
 63 H s       :     0.625754  s :     0.625754
      pz      :     0.111063  p :     0.371221
      px      :     0.101357
      py      :     0.158800
      dz2     :     0.008766  d :     0.096256
      dxz     :     0.013119
      dyz     :     0.020668
      dx2y2   :     0.030858
      dxy     :     0.022844
 64 O s       :     3.228364  s :     3.228364
      pz      :     1.285960  p :     4.489705
      px      :     1.546832
      py      :     1.656913
      dz2     :     0.013882  d :     0.075517
      dxz     :     0.039155
      dyz     :     0.011994
      dx2y2   :     0.006940
      dxy     :     0.003547
      f0      :     0.000991  f :     0.018129
      f+1     :     0.007626
      f-1     :     0.001401
      f+2     :     0.004765
      f-2     :     0.002458
      f+3     :     0.000319
      f-3     :     0.000569
 65 H s       :     0.636418  s :     0.636418
      pz      :     0.129246  p :     0.390230
      px      :     0.141053
      py      :     0.119931
      dz2     :     0.026091  d :     0.102781
      dxz     :     0.029073
      dyz     :     0.025952
      dx2y2   :     0.010178
      dxy     :     0.011486
 66 H s       :     0.610134  s :     0.610134
      pz      :     0.109039  p :     0.362048
      px      :     0.144681
      py      :     0.108328
      dz2     :     0.020362  d :     0.088102
      dxz     :     0.023249
      dyz     :     0.017210
      dx2y2   :     0.013574
      dxy     :     0.013707
 67 O s       :     3.188337  s :     3.188337
      pz      :     1.428186  p :     4.422976
      px      :     1.375574
      py      :     1.619216
      dz2     :     0.030164  d :     0.112622
      dxz     :     0.012674
      dyz     :     0.018940
      dx2y2   :     0.039611
      dxy     :     0.011233
      f0      :     0.005543  f :     0.020998
      f+1     :     0.005644
      f-1     :     0.001127
      f+2     :     0.002198
      f-2     :     0.000770
      f+3     :     0.003035
      f-3     :     0.002682
 68 H s       :     0.566326  s :     0.566326
      pz      :     0.074291  p :     0.477991
      px      :     0.290734
      py      :     0.112967
      dz2     :     0.008776  d :     0.088905
      dxz     :     0.023250
      dyz     :     0.000798
      dx2y2   :     0.025904
      dxy     :     0.030177
 69 H s       :     0.627770  s :     0.627770
      pz      :     0.181602  p :     0.392189
      px      :     0.091564
      py      :     0.119023
      dz2     :     0.036967  d :     0.105878
      dxz     :     0.027160
      dyz     :     0.034519
      dx2y2   :     0.003578
      dxy     :     0.003654
 70 O s       :     3.184515  s :     3.184515
      pz      :     1.407424  p :     4.413089
      px      :     1.515281
      py      :     1.490383
      dz2     :     0.006508  d :     0.093437
      dxz     :     0.023888
      dyz     :     0.030507
      dx2y2   :     0.015345
      dxy     :     0.017188
      f0      :     0.002382  f :     0.018878
      f+1     :     0.001287
      f-1     :     0.002518
      f+2     :     0.003876
      f-2     :     0.004600
      f+3     :     0.002129
      f-3     :     0.002085
 71 H s       :     0.614498  s :     0.614498
      pz      :     0.122327  p :     0.404745
      px      :     0.104149
      py      :     0.178269
      dz2     :     0.022133  d :     0.095297
      dxz     :     0.012579
      dyz     :     0.023466
      dx2y2   :     0.018662
      dxy     :     0.018458
 72 H s       :     0.632456  s :     0.632456
      pz      :     0.127144  p :     0.390221
      px      :     0.138418
      py      :     0.124658
      dz2     :     0.027047  d :     0.105244
      dxz     :     0.020848
      dyz     :     0.020885
      dx2y2   :     0.018214
      dxy     :     0.018249
 73 O s       :     3.223279  s :     3.223279
      pz      :     1.341612  p :     4.502083
      px      :     1.668269
      py      :     1.492202
      dz2     :     0.029607  d :     0.075108
      dxz     :     0.006000
      dyz     :     0.023115
      dx2y2   :     0.013311
      dxy     :     0.003076
      f0      :     0.006415  f :     0.016255
      f+1     :     0.000633
      f-1     :     0.002633
      f+2     :     0.003649
      f-2     :     0.000532
      f+3     :     0.000738
      f-3     :     0.001654
 74 H s       :     0.607686  s :     0.607686
      pz      :     0.205324  p :     0.407149
      px      :     0.110100
      py      :     0.091725
      dz2     :     0.030831  d :     0.094537
      dxz     :     0.033612
      dyz     :     0.028808
      dx2y2   :     0.000445
      dxy     :     0.000839
 75 H s       :     0.623175  s :     0.623175
      pz      :     0.083366  p :     0.352027
      px      :     0.106935
      py      :     0.161726
      dz2     :     0.016343  d :     0.090957
      dxz     :     0.008002
      dyz     :     0.021513
      dx2y2   :     0.020852
      dxy     :     0.024246
 76 O s       :     3.239257  s :     3.239257
      pz      :     1.614858  p :     4.525039
      px      :     1.382692
      py      :     1.527489
      dz2     :     0.008829  d :     0.062382
      dxz     :     0.014976
      dyz     :     0.003173
      dx2y2   :     0.007168
      dxy     :     0.028237
      f0      :     0.000631  f :     0.017051
      f+1     :     0.002577
      f-1     :     0.001874
      f+2     :     0.001489
      f-2     :     0.002929
      f+3     :     0.004763
      f-3     :     0.002788
 77 H s       :     0.637136  s :     0.637136
      pz      :     0.106116  p :     0.380439
      px      :     0.113636
      py      :     0.160687
      dz2     :     0.008553  d :     0.096836
      dxz     :     0.013907
      dyz     :     0.018174
      dx2y2   :     0.031695
      dxy     :     0.024508
 78 H s       :     0.603308  s :     0.603308
      pz      :     0.124699  p :     0.350044
      px      :     0.122219
      py      :     0.103126
      dz2     :     0.020838  d :     0.090347
      dxz     :     0.021564
      dyz     :     0.011949
      dx2y2   :     0.014978
      dxy     :     0.021018
 79 O s       :     3.169654  s :     3.169654
      pz      :     1.557317  p :     4.440381
      px      :     1.472519
      py      :     1.410545
      dz2     :     0.012619  d :     0.083367
      dxz     :     0.013458
      dyz     :     0.020302
      dx2y2   :     0.016327
      dxy     :     0.020660
      f0      :     0.002721  f :     0.015887
      f+1     :     0.000437
      f-1     :     0.000532
      f+2     :     0.003968
      f-2     :     0.004319
      f+3     :     0.001008
      f-3     :     0.002901
 80 H s       :     0.628473  s :     0.628473
      pz      :     0.126572  p :     0.378637
      px      :     0.151799
      py      :     0.100266
      dz2     :     0.015703  d :     0.100824
      dxz     :     0.023664
      dyz     :     0.013088
      dx2y2   :     0.028537
      dxy     :     0.019833
 81 H s       :     0.621332  s :     0.621332
      pz      :     0.139678  p :     0.424852
      px      :     0.110091
      py      :     0.175083
      dz2     :     0.017068  d :     0.101894
      dxz     :     0.009888
      dyz     :     0.027391
      dx2y2   :     0.025534
      dxy     :     0.022013
 82 O s       :     3.192121  s :     3.192121
      pz      :     1.444199  p :     4.420472
      px      :     1.312593
      py      :     1.663679
      dz2     :     0.020077  d :     0.084321
      dxz     :     0.028896
      dyz     :     0.012708
      dx2y2   :     0.016877
      dxy     :     0.005763
      f0      :     0.003980  f :     0.020888
      f+1     :     0.007664
      f-1     :     0.001203
      f+2     :     0.002471
      f-2     :     0.001746
      f+3     :     0.002701
      f-3     :     0.001123
 83 H s       :     0.599669  s :     0.599669
      pz      :     0.095344  p :     0.353150
      px      :     0.152954
      py      :     0.104852
      dz2     :     0.008300  d :     0.093137
      dxz     :     0.030375
      dyz     :     0.002146
      dx2y2   :     0.021502
      dxy     :     0.030813
 84 H s       :     0.627332  s :     0.627332
      pz      :     0.174086  p :     0.385255
      px      :     0.093034
      py      :     0.118134
      dz2     :     0.035791  d :     0.103368
      dxz     :     0.023388
      dyz     :     0.029453
      dx2y2   :     0.006618
      dxy     :     0.008118
 85 O s       :     3.200364  s :     3.200364
      pz      :     1.466436  p :     4.458581
      px      :     1.528383
      py      :     1.463761
      dz2     :     0.027704  d :     0.096015
      dxz     :     0.024355
      dyz     :     0.013288
      dx2y2   :     0.009886
      dxy     :     0.020783
      f0      :     0.003820  f :     0.019948
      f+1     :     0.005128
      f-1     :     0.001931
      f+2     :     0.002124
      f-2     :     0.003401
      f+3     :     0.002395
      f-3     :     0.001149
 86 H s       :     0.603609  s :     0.603609
      pz      :     0.166846  p :     0.381704
      px      :     0.118610
      py      :     0.096248
      dz2     :     0.034778  d :     0.102014
      dxz     :     0.025997
      dyz     :     0.022163
      dx2y2   :     0.009820
      dxy     :     0.009255
 87 H s       :     0.598592  s :     0.598592
      pz      :     0.116092  p :     0.392039
      px      :     0.115062
      py      :     0.160885
      dz2     :     0.011284  d :     0.100268
      dxz     :     0.011154
      dyz     :     0.025946
      dx2y2   :     0.028318
      dxy     :     0.023566
 88 O s       :     3.146873  s :     3.146873
      pz      :     1.295296  p :     4.312293
      px      :     1.470590
      py      :     1.546407
      dz2     :     0.032018  d :     0.128060
      dxz     :     0.030743
      dyz     :     0.011449
      dx2y2   :     0.008204
      dxy     :     0.045646
      f0      :     0.005363  f :     0.024779
      f+1     :     0.006020
      f-1     :     0.001498
      f+2     :     0.002253
      f-2     :     0.003982
      f+3     :     0.003753
      f-3     :     0.001911
 89 H s       :     0.609295  s :     0.609295
      pz      :     0.167577  p :     0.383489
      px      :     0.114211
      py      :     0.101701
      dz2     :     0.028416  d :     0.096033
      dxz     :     0.031361
      dyz     :     0.029935
      dx2y2   :     0.002964
      dxy     :     0.003357
 90 H s       :     0.624368  s :     0.624368
      pz      :     0.102936  p :     0.394586
      px      :     0.160826
      py      :     0.130823
      dz2     :     0.023370  d :     0.110499
      dxz     :     0.022653
      dyz     :     0.014553
      dx2y2   :     0.025148
      dxy     :     0.024776
 91 O s       :     3.163751  s :     3.163751
      pz      :     1.488279  p :     4.399345
      px      :     1.459868
      py      :     1.451198
      dz2     :     0.022496  d :     0.090790
      dxz     :     0.013029
      dyz     :     0.020125
      dx2y2   :     0.019620
      dxy     :     0.015520
      f0      :     0.001917  f :     0.018753
      f+1     :     0.003075
      f-1     :     0.002568
      f+2     :     0.004274
      f-2     :     0.000897
      f+3     :     0.001934
      f-3     :     0.004088
 92 H s       :     0.621295  s :     0.621295
      pz      :     0.135343  p :     0.366758
      px      :     0.090686
      py      :     0.140729
      dz2     :     0.026395  d :     0.099083
      dxz     :     0.012852
      dyz     :     0.024844
      dx2y2   :     0.016238
      dxy     :     0.018753
 93 H s       :     0.641801  s :     0.641801
      pz      :     0.110808  p :     0.404505
      px      :     0.182621
      py      :     0.111076
      dz2     :     0.011499  d :     0.110234
      dxz     :     0.029672
      dyz     :     0.006887
      dx2y2   :     0.033392
      dxy     :     0.028785
 94 O s       :     3.191982  s :     3.191982
      pz      :     1.569944  p :     4.472616
      px      :     1.318567
      py      :     1.584105
      dz2     :     0.011068  d :     0.082322
      dxz     :     0.028227
      dyz     :     0.008315
      dx2y2   :     0.021233
      dxy     :     0.013478
      f0      :     0.002066  f :     0.016419
      f+1     :     0.002270
      f-1     :     0.001301
      f+2     :     0.003706
      f-2     :     0.003314
      f+3     :     0.002615
      f-3     :     0.001146
 95 H s       :     0.628008  s :     0.628008
      pz      :     0.126753  p :     0.384102
      px      :     0.147372
      py      :     0.109977
      dz2     :     0.014742  d :     0.102872
      dxz     :     0.030512
      dyz     :     0.007340
      dx2y2   :     0.021435
      dxy     :     0.028843
 96 H s       :     0.605652  s :     0.605652
      pz      :     0.152929  p :     0.391607
      px      :     0.113309
      py      :     0.125369
      dz2     :     0.019841  d :     0.091224
      dxz     :     0.020869
      dyz     :     0.016747
      dx2y2   :     0.017915
      dxy     :     0.015852
 97 O s       :     3.241826  s :     3.241826
      pz      :     1.558156  p :     4.532995
      px      :     1.490134
      py      :     1.484705
      dz2     :     0.003772  d :     0.070546
      dxz     :     0.014787
      dyz     :     0.017041
      dx2y2   :     0.029465
      dxy     :     0.005481
      f0      :     0.002333  f :     0.017766
      f+1     :     0.001003
      f-1     :     0.000987
      f+2     :     0.005997
      f-2     :     0.000596
      f+3     :     0.003776
      f-3     :     0.003073
 98 H s       :     0.620934  s :     0.620934
      pz      :     0.109525  p :     0.390730
      px      :     0.188116
      py      :     0.093089
      dz2     :     0.016306  d :     0.097874
      dxz     :     0.028232
      dyz     :     0.005589
      dx2y2   :     0.023691
      dxy     :     0.024057
 99 H s       :     0.616743  s :     0.616743
      pz      :     0.110199  p :     0.345146
      px      :     0.082364
      py      :     0.152583
      dz2     :     0.017691  d :     0.089110
      dxz     :     0.007563
      dyz     :     0.024740
      dx2y2   :     0.020067
      dxy     :     0.019048
100 O s       :     3.190164  s :     3.190164
      pz      :     1.470772  p :     4.429176
      px      :     1.376752
      py      :     1.581653
      dz2     :     0.013979  d :     0.088595
      dxz     :     0.035135
      dyz     :     0.018752
      dx2y2   :     0.007350
      dxy     :     0.013378
      f0      :     0.002942  f :     0.020314
      f+1     :     0.005656
      f-1     :     0.002743
      f+2     :     0.001854
      f-2     :     0.004471
      f+3     :     0.000910
      f-3     :     0.001737
101 H s       :     0.609817  s :     0.609817
      pz      :     0.107894  p :     0.351451
      px      :     0.131632
      py      :     0.111925
      dz2     :     0.011183  d :     0.093804
      dxz     :     0.025072
      dyz     :     0.010534
      dx2y2   :     0.024922
      dxy     :     0.022094
102 H s       :     0.615488  s :     0.615488
      pz      :     0.175927  p :     0.401023
      px      :     0.108374
      py      :     0.116723
      dz2     :     0.031729  d :     0.102630
      dxz     :     0.023820
      dyz     :     0.024495
      dx2y2   :     0.011875
      dxy     :     0.010712
103 O s       :     3.226109  s :     3.226109
      pz      :     1.325323  p :     4.498172
      px      :     1.510960
      py      :     1.661890
      dz2     :     0.020423  d :     0.068461
      dxz     :     0.028510
      dyz     :     0.009392
      dx2y2   :     0.007567
      dxy     :     0.002569
      f0      :     0.002791  f :     0.017732
      f+1     :     0.004153
      f-1     :     0.002585
      f+2     :     0.004561
      f-2     :     0.001783
      f+3     :     0.001639
      f-3     :     0.000220
104 H s       :     0.624196  s :     0.624196
      pz      :     0.134187  p :     0.361192
      px      :     0.108402
      py      :     0.118603
      dz2     :     0.026042  d :     0.093020
      dxz     :     0.027084
      dyz     :     0.026361
      dx2y2   :     0.006792
      dxy     :     0.006741
105 H s       :     0.630055  s :     0.630055
      pz      :     0.102432  p :     0.383220
      px      :     0.165145
      py      :     0.115643
      dz2     :     0.021345  d :     0.100075
      dxz     :     0.023442
      dyz     :     0.012376
      dx2y2   :     0.019854
      dxy     :     0.023059
106 O s       :     3.235072  s :     3.235072
      pz      :     1.660584  p :     4.553915
      px      :     1.343026
      py      :     1.550305
      dz2     :     0.009616  d :     0.073404
      dxz     :     0.004932
      dyz     :     0.013760
      dx2y2   :     0.030252
      dxy     :     0.014844
      f0      :     0.001221  f :     0.016880
      f+1     :     0.001976
      f-1     :     0.001015
      f+2     :     0.002591
      f-2     :     0.002066
      f+3     :     0.006039
      f-3     :     0.001972
107 H s       :     0.613076  s :     0.613076
      pz      :     0.133838  p :     0.438921
      px      :     0.108828
      py      :     0.196255
      dz2     :     0.017510  d :     0.098098
      dxz     :     0.009364
      dyz     :     0.025924
      dx2y2   :     0.026526
      dxy     :     0.018774
108 H s       :     0.620503  s :     0.620503
      pz      :     0.098715  p :     0.344329
      px      :     0.157902
      py      :     0.087712
      dz2     :     0.007876  d :     0.087959
      dxz     :     0.029588
      dyz     :     0.000150
      dx2y2   :     0.022924
      dxy     :     0.027421
109 O s       :     3.191217  s :     3.191217
      pz      :     1.539841  p :     4.441189
      px      :     1.352312
      py      :     1.549036
      dz2     :     0.014909  d :     0.098753
      dxz     :     0.028684
      dyz     :     0.010053
      dx2y2   :     0.009516
      dxy     :     0.035591
      f0      :     0.000528  f :     0.017036
      f+1     :     0.003072
      f-1     :     0.001963
      f+2     :     0.002631
      f-2     :     0.002950
      f+3     :     0.003537
      f-3     :     0.002354
110 H s       :     0.587146  s :     0.587146
      pz      :     0.095082  p :     0.458247
      px      :     0.152549
      py      :     0.210616
      dz2     :     0.007979  d :     0.091909
      dxz     :     0.015283
      dyz     :     0.014967
      dx2y2   :     0.029640
      dxy     :     0.024040
111 H s       :     0.628030  s :     0.628030
      pz      :     0.144449  p :     0.389178
      px      :     0.132307
      py      :     0.112423
      dz2     :     0.026931  d :     0.103572
      dxz     :     0.025153
      dyz     :     0.013425
      dx2y2   :     0.015716
      dxy     :     0.022346
112 O s       :     3.198112  s :     3.198112
      pz      :     1.319962  p :     4.501860
      px      :     1.640469
      py      :     1.541430
      dz2     :     0.026136  d :     0.092520
      dxz     :     0.010278
      dyz     :     0.035246
      dx2y2   :     0.009472
      dxy     :     0.011388
      f0      :     0.005031  f :     0.017968
      f+1     :     0.001694
      f-1     :     0.003778
      f+2     :     0.001649
      f-2     :     0.003723
      f+3     :     0.001456
      f-3     :     0.000637
113 H s       :     0.605757  s :     0.605757
      pz      :     0.126752  p :     0.424599
      px      :     0.131294
      py      :     0.166553
      dz2     :     0.019384  d :     0.092511
      dxz     :     0.013996
      dyz     :     0.019494
      dx2y2   :     0.021074
      dxy     :     0.018563
114 H s       :     0.625600  s :     0.625600
      pz      :     0.167597  p :     0.392978
      px      :     0.111347
      py      :     0.114034
      dz2     :     0.030230  d :     0.100085
      dxz     :     0.032659
      dyz     :     0.032723
      dx2y2   :     0.002567
      dxy     :     0.001906
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3153     6.0000    -0.3153     3.9353     3.9353     0.0000
  1 H      0.7868     1.0000     0.2132     0.9005     0.9005     0.0000
  2 H      0.8743     1.0000     0.1257     1.0019     1.0019     0.0000
  3 C      6.3813     6.0000    -0.3813     3.7283     3.7283    -0.0000
  4 H      0.8674     1.0000     0.1326     1.0002     1.0002    -0.0000
  5 H      0.7596     1.0000     0.2404     0.9223     0.9223    -0.0000
  6 C      5.7798     6.0000     0.2202     2.8742     2.8742     0.0000
  7 H      0.8360     1.0000     0.1640     1.0045     1.0045    -0.0000
  8 H      0.8235     1.0000     0.1765     0.9678     0.9678     0.0000
  9 C      6.6327     6.0000    -0.6327     3.5332     3.5332    -0.0000
 10 H      0.8173     1.0000     0.1827     0.9595     0.9595    -0.0000
 11 H      0.7801     1.0000     0.2199     0.9309     0.9309    -0.0000
 12 O      8.5175     8.0000    -0.5175     1.9164     1.9164    -0.0000
 13 H      0.8077     1.0000     0.1923     1.0878     1.0878    -0.0000
 14 O      8.4763     8.0000    -0.4763     1.7830     1.7830    -0.0000
 15 H      0.7254     1.0000     0.2746     0.9547     0.9547    -0.0000
 16 O      8.5281     8.0000    -0.5281     2.0799     2.0799     0.0000
 17 H      0.7730     1.0000     0.2270     0.9884     0.9884    -0.0000
 18 H      0.7324     1.0000     0.2676     0.9416     0.9416     0.0000
 19 O      8.5685     8.0000    -0.5685     2.0345     2.0345    -0.0000
 20 H      0.7627     1.0000     0.2373     0.9849     0.9849     0.0000
 21 H      0.6886     1.0000     0.3114     0.9251     0.9251     0.0000
 22 O      8.4182     8.0000    -0.4182     2.0266     2.0266    -0.0000
 23 H      0.8014     1.0000     0.1986     1.0000     1.0000    -0.0000
 24 H      0.7585     1.0000     0.2415     1.0055     1.0055    -0.0000
 25 O      8.5868     8.0000    -0.5868     2.0974     2.0974    -0.0000
 26 H      0.6579     1.0000     0.3421     0.8889     0.8889    -0.0000
 27 H      0.7549     1.0000     0.2451     0.9856     0.9856    -0.0000
 28 O      8.4651     8.0000    -0.4651     2.0948     2.0948    -0.0000
 29 H      0.7554     1.0000     0.2446     0.9712     0.9712    -0.0000
 30 H      0.7777     1.0000     0.2223     0.9883     0.9883    -0.0000
 31 O      8.6091     8.0000    -0.6091     1.9912     1.9912     0.0000
 32 H      0.7467     1.0000     0.2533     0.9368     0.9368    -0.0000
 33 H      0.6837     1.0000     0.3163     0.9690     0.9690     0.0000
 34 O      8.6644     8.0000    -0.6644     1.7973     1.7973    -0.0000
 35 H      0.6785     1.0000     0.3215     0.9131     0.9131     0.0000
 36 H      0.6757     1.0000     0.3243     0.8968     0.8968    -0.0000
 37 O      8.4675     8.0000    -0.4675     1.9350     1.9350    -0.0000
 38 H      0.7452     1.0000     0.2548     1.0203     1.0203     0.0000
 39 H      0.7853     1.0000     0.2147     1.0015     1.0015    -0.0000
 40 O      8.6829     8.0000    -0.6829     1.7793     1.7793     0.0000
 41 H      0.5697     1.0000     0.4303     0.8380     0.8380    -0.0000
 42 H      0.7399     1.0000     0.2601     0.9940     0.9940    -0.0000
 43 O      8.4729     8.0000    -0.4729     1.9898     1.9898     0.0000
 44 H      0.7209     1.0000     0.2791     0.9562     0.9562    -0.0000
 45 H      0.7576     1.0000     0.2424     0.9779     0.9779     0.0000
 46 O      8.5578     8.0000    -0.5578     1.8462     1.8462    -0.0000
 47 H      0.7805     1.0000     0.2195     1.0135     1.0135    -0.0000
 48 H      0.7000     1.0000     0.3000     0.9850     0.9850    -0.0000
 49 O      8.5325     8.0000    -0.5325     1.9702     1.9702     0.0000
 50 H      0.7506     1.0000     0.2494     0.9967     0.9967     0.0000
 51 H      0.7363     1.0000     0.2637     0.9735     0.9735     0.0000
 52 O      8.6446     8.0000    -0.6446     1.8219     1.8219     0.0000
 53 H      0.6982     1.0000     0.3018     0.9399     0.9399    -0.0000
 54 H      0.6962     1.0000     0.3038     0.9577     0.9577    -0.0000
 55 O      8.5395     8.0000    -0.5395     1.8925     1.8925     0.0000
 56 H      0.6951     1.0000     0.3049     0.9479     0.9479     0.0000
 57 H      0.7707     1.0000     0.2293     1.0164     1.0164    -0.0000
 58 O      8.7252     8.0000    -0.7252     1.7785     1.7785    -0.0000
 59 H      0.5842     1.0000     0.4158     0.8400     0.8400    -0.0000
 60 H      0.6713     1.0000     0.3287     0.9664     0.9664    -0.0000
 61 O      8.5677     8.0000    -0.5677     1.8575     1.8575     0.0000
 62 H      0.7154     1.0000     0.2846     0.9518     0.9518     0.0000
 63 H      0.7139     1.0000     0.2861     0.9697     0.9697     0.0000
 64 O      8.5003     8.0000    -0.5003     1.9301     1.9301     0.0000
 65 H      0.7986     1.0000     0.2014     1.0166     1.0166     0.0000
 66 H      0.6850     1.0000     0.3150     0.9487     0.9487     0.0000
 67 O      8.5818     8.0000    -0.5818     1.9331     1.9331    -0.0000
 68 H      0.6612     1.0000     0.3388     0.9481     0.9481    -0.0000
 69 H      0.7276     1.0000     0.2724     0.9572     0.9572     0.0000
 70 O      8.5060     8.0000    -0.5060     1.9735     1.9735     0.0000
 71 H      0.6803     1.0000     0.3197     0.9100     0.9100     0.0000
 72 H      0.7787     1.0000     0.2213     0.9827     0.9827     0.0000
 73 O      8.5603     8.0000    -0.5603     1.8839     1.8839    -0.0000
 74 H      0.7110     1.0000     0.2890     0.9374     0.9374     0.0000
 75 H      0.7244     1.0000     0.2756     0.9631     0.9631     0.0000
 76 O      8.6124     8.0000    -0.6124     1.8564     1.8564    -0.0000
 77 H      0.7358     1.0000     0.2642     0.9735     0.9735     0.0000
 78 H      0.6341     1.0000     0.3659     0.8959     0.8959    -0.0000
 79 O      8.4804     8.0000    -0.4804     1.9272     1.9272     0.0000
 80 H      0.7448     1.0000     0.2552     0.9769     0.9769    -0.0000
 81 H      0.7463     1.0000     0.2537     0.9831     0.9831     0.0000
 82 O      8.5871     8.0000    -0.5871     1.8742     1.8742     0.0000
 83 H      0.6373     1.0000     0.3627     0.8767     0.8767     0.0000
 84 H      0.7441     1.0000     0.2559     0.9738     0.9738     0.0000
 85 O      8.5598     8.0000    -0.5598     1.9022     1.9022    -0.0000
 86 H      0.6756     1.0000     0.3244     0.8999     0.8999    -0.0000
 87 H      0.7409     1.0000     0.2591     1.0270     1.0270     0.0000
 88 O      8.4187     8.0000    -0.4187     2.0814     2.0814    -0.0000
 89 H      0.7260     1.0000     0.2740     0.9545     0.9545    -0.0000
 90 H      0.7760     1.0000     0.2240     0.9845     0.9845     0.0000
 91 O      8.4277     8.0000    -0.4277     1.9645     1.9645    -0.0000
 92 H      0.7591     1.0000     0.2409     0.9814     0.9814     0.0000
 93 H      0.7948     1.0000     0.2052     1.0006     1.0006    -0.0000
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356 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
357 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
358 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
359 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
360 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
361 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
362 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
363 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
364 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
365 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
366 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
367 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
368 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
369 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
370 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
371 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
372 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
373 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
374 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
375 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
376 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
377 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9424 B(  0-C ,  2-H ) :   1.0316 B(  0-C ,  3-C ) :   0.8394 
B(  0-C , 14-O ) :   0.7963 B(  0-C ,112-O ) :   0.1169 B(  3-C ,  4-H ) :   1.0870 
B(  3-C ,  5-H ) :   1.0211 B(  3-C ,  6-C ) :   0.6531 B(  3-C ,  9-C ) :   0.1440 
B(  6-C ,  7-H ) :   0.9932 B(  6-C ,  8-H ) :   0.9874 B(  6-C ,  9-C ) :   0.3370 
B(  6-C , 12-O ) :  -0.1064 B(  6-C , 55-O ) :   0.1119 B(  9-C , 10-H ) :   1.0768 
B(  9-C , 11-H ) :   1.0219 B(  9-C , 12-O ) :   0.8877 B(  9-C , 67-O ) :  -0.1225 
B( 12-O , 13-H ) :   0.9883 B( 12-O , 67-O ) :   0.1415 B( 14-O , 15-H ) :   0.9449 
B( 16-O , 17-H ) :   0.9569 B( 16-O , 18-H ) :   0.9569 B( 19-O , 20-H ) :   0.9358 
B( 19-O , 21-H ) :   0.9191 B( 22-O , 23-H ) :   0.9780 B( 22-O , 24-H ) :   0.9339 
B( 25-O , 26-H ) :   0.9291 B( 25-O , 27-H ) :   0.9384 B( 25-O , 82-O ) :   0.1029 
B( 28-O , 29-H ) :   0.9468 B( 28-O , 30-H ) :   0.9782 B( 31-O , 32-H ) :   0.9319 
B( 31-O , 33-H ) :   0.8557 B( 34-O , 35-H ) :   0.9140 B( 34-O , 36-H ) :   0.8222 
B( 37-O , 38-H ) :   0.9517 B( 37-O , 39-H ) :   0.9850 B( 40-O , 41-H ) :   0.8264 
B( 40-O , 42-H ) :   0.9529 B( 43-O , 44-H ) :   0.9373 B( 43-O , 45-H ) :   0.9682 
B( 46-O , 47-H ) :   0.9963 B( 46-O , 48-H ) :   0.8838 B( 49-O , 50-H ) :   0.9901 
B( 49-O , 51-H ) :   0.9341 B( 52-O , 53-H ) :   0.9339 B( 52-O , 54-H ) :   0.8858 
B( 55-O , 56-H ) :   0.8914 B( 55-O , 57-H ) :   0.9484 B( 58-O , 59-H ) :   0.8287 
B( 58-O , 60-H ) :   0.9113 B( 61-O , 62-H ) :   0.8867 B( 61-O , 63-H ) :   0.9552 
B( 64-O , 65-H ) :   1.0019 B( 64-O , 66-H ) :   0.8925 B( 67-O , 68-H ) :   0.8346 
B( 67-O , 69-H ) :   0.9495 B( 70-O , 71-H ) :   0.8980 B( 70-O , 72-H ) :   0.9642 
B( 73-O , 74-H ) :   0.8984 B( 73-O , 75-H ) :   0.9454 B( 76-O , 77-H ) :   0.9473 
B( 76-O , 78-H ) :   0.8870 B( 79-O , 80-H ) :   0.9595 B( 79-O , 81-H ) :   0.9358 
B( 82-O , 83-H ) :   0.8716 B( 82-O , 84-H ) :   0.9621 B( 85-O , 86-H ) :   0.9019 
B( 85-O , 87-H ) :   0.9474 B( 88-O , 89-H ) :   0.9133 B( 88-O , 90-H ) :   0.9792 
B( 91-O , 92-H ) :   0.9757 B( 91-O , 93-H ) :   0.9855 B( 94-O , 95-H ) :   0.9737 
B( 94-O , 96-H ) :   0.9130 B( 97-O , 98-H ) :   0.9004 B( 97-O , 99-H ) :   0.9541 
B(100-O ,101-H ) :   0.9488 B(100-O ,102-H ) :   0.9446 B(103-O ,104-H ) :   0.9465 
B(103-O ,105-H ) :   0.9690 B(106-O ,107-H ) :   0.8649 B(106-O ,108-H ) :   0.9157 
B(109-O ,110-H ) :   0.8759 B(109-O ,111-H ) :   0.9208 B(112-O ,113-H ) :   0.8778 
B(112-O ,114-H ) :   0.9387 

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

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

Total SCF time: 0 days 0 hours 13 min 26 sec 

Total time                  ....     806.732 sec
Sum of individual times     ....     785.441 sec  ( 97.4%)

Fock matrix formation       ....     705.165 sec  ( 87.4%)
  Split-RI-J                ....      54.435 sec  (  7.7% of F)
  Chain of spheres X        ....     603.857 sec  ( 85.6% of F)
  XC integration            ....      37.190 sec  (  5.3% of F)
    Basis function eval.    ....       6.862 sec  ( 18.4% of XC)
    Density eval.           ....      15.320 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.320 sec  (  0.9% of XC)
    XC-Potential eval.      ....       9.253 sec  ( 24.9% of XC)
Diagonalization             ....      13.273 sec  (  1.6%)
Density matrix formation    ....       2.409 sec  (  0.3%)
Population analysis         ....       4.315 sec  (  0.5%)
Initial guess               ....       6.729 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      14.320 sec  (  1.8%)
SOSCF solution              ....      14.063 sec  (  1.7%)
Grid generation             ....      25.166 sec  (  3.1%)

Maximum memory used throughout the entire SCF-calculation: 1261.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2993.175627291146
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  616
Basis set dimensions             ... 2858
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 ( 29.3 sec)
RI-J gradient            (SHARK) ... done ( 12.9 sec)
COSX-gradient                    ... done (151.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :   -0.024776468   -0.031797114    0.006704058
   2   H   :    0.008422530    0.016126402    0.001169377
   3   H   :    0.008659923   -0.001229829   -0.009646751
   4   C   :   -0.002773196   -0.025802467    0.024458264
   5   H   :    0.005377772    0.004021536    0.013525697
   6   H   :    0.017943933   -0.000498070   -0.014805797
   7   C   :   -0.020819592    0.006286929   -0.020023868
   8   H   :   -0.022281154   -0.000247040    0.014436797
   9   H   :    0.008239326   -0.000180450    0.012272622
  10   C   :    0.022853727    0.001926296   -0.001553234
  11   H   :   -0.002862708    0.009880324   -0.017204665
  12   H   :    0.007769400   -0.002766933    0.007476977
  13   O   :   -0.010249143   -0.010361834    0.017956517
  14   H   :    0.004847669    0.007915155   -0.015423974
  15   O   :   -0.003660692    0.014200125   -0.024562965
  16   H   :   -0.006296371    0.007505953    0.002127538
  17   O   :    0.008691146   -0.002207023   -0.039427296
  18   H   :   -0.014366372   -0.020292942    0.047844367
  19   H   :    0.005695961    0.019925097   -0.003451624
  20   O   :   -0.005907115    0.022946865   -0.000650589
  21   H   :    0.005548333   -0.019116204   -0.006206129
  22   H   :    0.003970440   -0.004696491    0.005604569
  23   O   :   -0.024400900    0.003977048    0.006991592
  24   H   :    0.027479345   -0.008665990   -0.001534168
  25   H   :    0.000134454   -0.002037354   -0.000034336
  26   O   :   -0.001485307   -0.014345514   -0.005712033
  27   H   :   -0.001769719    0.009752331    0.006031191
  28   H   :    0.001953395    0.011107436    0.001807356
  29   O   :   -0.017102156   -0.013245423   -0.006519545
  30   H   :   -0.017156735    0.005260249    0.022971764
  31   H   :    0.032104271    0.009062343   -0.017119979
  32   O   :   -0.024842359   -0.012929418    0.017958672
  33   H   :    0.009469125    0.002208130   -0.008488054
  34   H   :    0.010239413    0.022620974   -0.015159996
  35   O   :    0.000067481   -0.021878299    0.028269615
  36   H   :    0.003898902    0.012236726   -0.004991998
  37   H   :    0.000082526    0.008193743   -0.013226254
  38   O   :    0.008818811   -0.031104677   -0.018788730
  39   H   :   -0.008904670    0.015033901    0.006406181
  40   H   :    0.009718973    0.012802386    0.008824576
  41   O   :    0.049855182    0.013611276    0.034040495
  42   H   :   -0.029991790   -0.014756489   -0.029443011
  43   H   :   -0.002771859    0.026388823   -0.009173885
  44   O   :   -0.033900829    0.004203024    0.012261132
  45   H   :    0.011829664   -0.003269954    0.007178307
  46   H   :    0.028563655   -0.004513811   -0.029032223
  47   O   :   -0.019611059    0.022112247   -0.005959707
  48   H   :    0.016975412   -0.005081318    0.002456822
  49   H   :   -0.007277223   -0.023150672   -0.002740674
  50   O   :    0.014219065    0.013421809    0.051106286
  51   H   :    0.009605953   -0.001227275    0.007679772
  52   H   :   -0.007844330   -0.014367027   -0.046172989
  53   O   :    0.018260228    0.005883569    0.001021564
  54   H   :   -0.008484351   -0.000327514   -0.008588457
  55   H   :   -0.008254086   -0.015297003    0.001904172
  56   O   :   -0.032915003   -0.033652663   -0.035037295
  57   H   :    0.003064456    0.014319656    0.000686822
  58   H   :    0.021325439    0.016837142    0.031319691
  59   O   :   -0.023397951    0.037487643    0.005803182
  60   H   :    0.011561509   -0.019902076   -0.007348489
  61   H   :    0.003638550    0.008312050    0.013342094
  62   O   :    0.001972574    0.004340284   -0.015147383
  63   H   :   -0.012818352   -0.000735236    0.010739274
  64   H   :    0.003305817    0.001063981    0.000390963
  65   O   :    0.014055614   -0.009300952    0.030651921
  66   H   :    0.000626914    0.003392715   -0.014145859
  67   H   :   -0.021692304    0.003085510   -0.018972353
  68   O   :    0.015658993    0.017159208    0.018295802
  69   H   :   -0.018298171   -0.000198719   -0.000519881
  70   H   :   -0.003347048   -0.006706992   -0.031702701
  71   O   :    0.020473804   -0.002316535   -0.014582602
  72   H   :   -0.003324655    0.001614474    0.002260571
  73   H   :   -0.017201589   -0.005328074    0.010698359
  74   O   :   -0.008320175    0.015578331   -0.013662887
  75   H   :    0.003630524    0.000421703   -0.013315545
  76   H   :    0.002377593   -0.017142696    0.017986272
  77   O   :   -0.017191349   -0.018094420    0.004882769
  78   H   :   -0.005098879    0.009488881   -0.001946228
  79   H   :    0.002584158    0.009881118   -0.006843324
  80   O   :   -0.004379480   -0.014430337   -0.025161590
  81   H   :    0.006900222   -0.001786414    0.010778267
  82   H   :    0.000042166    0.008588452    0.012769651
  83   O   :    0.028012386    0.002749189   -0.001992207
  84   H   :    0.003672400   -0.002294028    0.004322613
  85   H   :   -0.018380691    0.007801165   -0.012455925
  86   O   :    0.009585807    0.003152734    0.018281725
  87   H   :   -0.017286940   -0.026438592    0.006108404
  88   H   :    0.015616978    0.008759756   -0.015487819
  89   O   :    0.022092260    0.004455407   -0.023915906
  90   H   :   -0.000155347    0.006757671    0.004494468
  91   H   :   -0.040407639   -0.008372411    0.026136849
  92   O   :   -0.036741243   -0.003837439    0.008150028
  93   H   :   -0.003074491   -0.003160550    0.002002092
  94   H   :    0.037901079    0.013257152   -0.006908997
  95   O   :   -0.023650920    0.005833469    0.014316955
  96   H   :    0.012409994    0.004866551   -0.016766411
  97   H   :    0.014613171   -0.005973360    0.005586617
  98   O   :    0.006831983   -0.022475468   -0.010258349
  99   H   :   -0.005659090    0.004207485   -0.007391503
 100   H   :   -0.007917789    0.021531841    0.017407336
 101   O   :   -0.022342540   -0.011164774   -0.000972214
 102   H   :    0.006392849   -0.000934084   -0.012689996
 103   H   :    0.013722219    0.007980153    0.011604139
 104   O   :   -0.007245124   -0.011516834   -0.024424219
 105   H   :    0.007865974    0.009418354    0.006658038
 106   H   :    0.005727124    0.000900986    0.009284435
 107   O   :    0.041633826   -0.017548544    0.005655099
 108   H   :   -0.007919144    0.005768334   -0.005666291
 109   H   :   -0.025945460    0.002845144    0.000895832
 110   O   :   -0.018289628   -0.005574761   -0.011819194
 111   H   :    0.020081842   -0.008942937   -0.001457222
 112   H   :    0.016827651    0.005442509    0.013861209
 113   O   :   -0.009351756   -0.007406808    0.011387127
 114   H   :   -0.002872548    0.011225103   -0.006081918
 115   H   :    0.003427081   -0.003195661   -0.000055787
 116   Q   :   -0.071818570    0.276210677    0.076434165
 117   Q   :   -0.074157330   -0.210266147    0.199681498
 118   Q   :    0.134528697   -0.067850736   -0.266653969
 119   Q   :   -0.295477490   -0.084016565   -0.031268323
 120   Q   :    0.191344240   -0.085011350    0.202669347
 121   Q   :    0.096640244    0.165301771   -0.164762490
 122   Q   :   -0.175277254   -0.205885875   -0.093244735
 123   Q   :   -0.077547069    0.299178828   -0.041665424
 124   Q   :    0.252173824   -0.084137613    0.134919193
 125   Q   :   -0.009319091    0.134399381   -0.238285702
 126   Q   :    0.196799368   -0.023553861    0.196666846
 127   Q   :   -0.186614180   -0.109854287    0.050373647
 128   Q   :   -0.251719213   -0.063568583    0.035270280
 129   Q   :    0.113621015    0.188554220   -0.142618341
 130   Q   :    0.138176720   -0.137215713    0.112511593
 131   Q   :   -0.053177797    0.209330122    0.094905794
 132   Q   :    0.127468790   -0.208088206    0.096383967
 133   Q   :   -0.076464562    0.009679429   -0.188027803
 134   Q   :    0.153255140   -0.073028464   -0.238878796
 135   Q   :   -0.124598919    0.262060165    0.005720892
 136   Q   :   -0.032027069   -0.190081270    0.236345313
 137   Q   :   -0.242825496   -0.132611186   -0.004666065
 138   Q   :    0.072865632    0.259586396   -0.087706751
 139   Q   :    0.160709663   -0.124381078    0.091345035
 140   Q   :   -0.169043181   -0.236692882    0.109946885
 141   Q   :   -0.053166621    0.263444493    0.053491423
 142   Q   :    0.210848327   -0.032941558   -0.154074010
 143   Q   :    0.002771920    0.154954036    0.198961682
 144   Q   :    0.146558387    0.028908180   -0.247556310
 145   Q   :   -0.140427066   -0.182026011    0.041526285
 146   Q   :   -0.228796019   -0.126316530    0.106395327
 147   Q   :    0.012444929    0.272972080   -0.076928528
 148   Q   :    0.206463152   -0.148482766   -0.029701006
 149   Q   :   -0.060653813    0.129485968   -0.250402513
 150   Q   :   -0.020814967   -0.252575396    0.055031921
 151   Q   :    0.070041893    0.127503834    0.185010685
 152   Q   :   -0.045183732   -0.265017841    0.040159583
 153   Q   :    0.210467586    0.146509196    0.098082931
 154   Q   :   -0.152366816    0.126590721   -0.130695515
 155   Q   :   -0.137477020    0.197978217    0.140996986
 156   Q   :    0.056642307   -0.231404557    0.095708631
 157   Q   :    0.080465213    0.032999697   -0.247431605
 158   Q   :   -0.056563406    0.242995944    0.052136180
 159   Q   :   -0.025071376   -0.206167610    0.169000812
 160   Q   :    0.080558687   -0.026690941   -0.233273446
 161   Q   :   -0.127993235    0.221092119   -0.129512355
 162   Q   :    0.056821912   -0.056591002    0.235151364
 163   Q   :    0.068953020   -0.161366141   -0.112888386
 164   Q   :   -0.012624800   -0.148768445   -0.227614667
 165   Q   :   -0.224441421    0.125921616    0.131565531
 166   Q   :    0.222911921    0.018578720    0.100512592
 167   Q   :   -0.233172487    0.034804540    0.108801245
 168   Q   :    0.212191626    0.170330518   -0.003615818
 169   Q   :    0.018692258   -0.195586968   -0.104659623
 170   Q   :   -0.048801477   -0.036244574    0.254491363
 171   Q   :    0.153544793    0.139731486   -0.127670961
 172   Q   :   -0.110129153   -0.110521719   -0.108213241
 173   Q   :    0.201197818   -0.211414952    0.022497820
 174   Q   :    0.044469616    0.282153059    0.056230601
 175   Q   :   -0.251880733   -0.064390840   -0.076934167
 176   Q   :   -0.055771378    0.189105173   -0.202392504
 177   Q   :    0.120011085    0.078308119    0.263504942
 178   Q   :   -0.058156641   -0.265548462   -0.057036841
 179   Q   :    0.077109759    0.257620425    0.109366717
 180   Q   :   -0.249670558   -0.112150981    0.036453814
 181   Q   :    0.183641842   -0.151313912   -0.144235080
 182   Q   :    0.226026385   -0.084116995    0.085451984
 183   Q   :   -0.052308867    0.161815884   -0.207025886
 184   Q   :   -0.184251164   -0.081638223    0.113316001
 185   Q   :    0.202662159   -0.078698164   -0.131169114
 186   Q   :   -0.241941157   -0.065169523   -0.049349152
 187   Q   :    0.046134279    0.129488322    0.174738939
 188   Q   :   -0.244330864   -0.038696877    0.131832022
 189   Q   :    0.253088283   -0.031515459    0.107073196
 190   Q   :   -0.017506701    0.071407668   -0.234914699
 191   Q   :   -0.141171758   -0.108001147   -0.255047396
 192   Q   :   -0.017079981    0.281739331    0.049451819
 193   Q   :    0.149715957   -0.176839078    0.194150203
 194   Q   :    0.262154796    0.106808960   -0.059294058
 195   Q   :   -0.116893905   -0.101623220    0.262980308
 196   Q   :   -0.144432498   -0.000044752   -0.199884710
 197   Q   :    0.005886917   -0.010674604   -0.279151508
 198   Q   :   -0.223635667    0.073510417    0.164837935
 199   Q   :    0.215137227   -0.068976110    0.107603284
 200   Q   :   -0.263559287   -0.085381452    0.011423984
 201   Q   :    0.132877111    0.170831994    0.233450272
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 481   Q   :   -0.247558358   -0.086630494    0.037143643
 482   Q   :   -0.031163643    0.274632356   -0.037979078
 483   Q   :    0.067735604   -0.186454008   -0.212721979
 484   Q   :   -0.036186830   -0.087584261    0.256590636
 485   Q   :   -0.110257381   -0.097099507    0.227796676
 486   Q   :    0.240098647   -0.073280936   -0.111629349
 487   Q   :   -0.122862602    0.171932062   -0.116228058
 488   Q   :   -0.192783632    0.019500303    0.175331569
 489   Q   :    0.159485293   -0.237069761   -0.039033296
 490   Q   :    0.043462949    0.218460596   -0.141586461
 491   Q   :    0.043139259   -0.051423518    0.284686897
 492   Q   :   -0.187956311    0.202881383   -0.109030200
 493   Q   :    0.144248790   -0.147617842   -0.175216709
 494   Q   :   -0.240910398    0.106937160    0.136733216
 495   Q   :    0.065131981    0.091884225   -0.287944910
 496   Q   :    0.178474405   -0.195988337    0.134219101
 497   Q   :    0.004959119    0.210229756   -0.203179629
 498   Q   :    0.240087965   -0.178395835    0.052945873
 499   Q   :   -0.245673765   -0.025291257    0.147920306
 500   Q   :    0.180139950   -0.027982020   -0.180087977
 501   Q   :   -0.189322787    0.210465165    0.021632757
 502   Q   :    0.001216222   -0.183276650    0.153709802
 503   Q   :   -0.052889498   -0.157239448    0.224624448
 504   Q   :   -0.043596877    0.285607406   -0.011077812
 505   Q   :    0.085427645   -0.120320177   -0.217258977
 506   Q   :   -0.087980925    0.254051369   -0.165616030
 507   Q   :    0.186279361   -0.229314116   -0.136392652
 508   Q   :   -0.098227206   -0.027119721    0.304621040
 509   Q   :   -0.144766366   -0.174050148   -0.168300897
 510   Q   :    0.296140519    0.031110025   -0.011704888
 511   Q   :   -0.143536571    0.138740577    0.171984766
 512   Q   :   -0.079308738    0.000589724   -0.246415016
 513   Q   :   -0.087165045    0.188902563    0.188943622
 514   Q   :    0.160281983   -0.183073463    0.049762688
 515   Q   :    0.029067876   -0.087351960    0.264802662
 516   Q   :   -0.012288639    0.259484371   -0.116200517
 517   Q   :   -0.024057251   -0.171675779   -0.159671119
 518   Q   :   -0.048535722    0.131588320    0.290429271
 519   Q   :   -0.238061139    0.092701933   -0.177005821
 520   Q   :    0.296755341   -0.216580345   -0.108283963
 521   Q   :    0.123440414    0.131401172   -0.241627531
 522   Q   :   -0.191874686   -0.174548155    0.021102064
 523   Q   :    0.062736710    0.043093734    0.220614943
 524   Q   :    0.200749737    0.131758400    0.144212087
 525   Q   :   -0.264494848    0.088776516    0.021112274
 526   Q   :    0.058070756   -0.232264146   -0.160226495
 527   Q   :    0.129072491    0.259879861   -0.019347897
 528   Q   :    0.016936863   -0.230687225   -0.157265808
 529   Q   :   -0.135970361   -0.015936805    0.170877530
 530   Q   :   -0.062050425   -0.194567442    0.188529747
 531   Q   :   -0.161192183    0.069957479   -0.221673245
 532   Q   :    0.217218206    0.130664098    0.034194545
 533   Q   :    0.066511206    0.152909229   -0.189931742
 534   Q   :    0.129409649   -0.026605605    0.237682155
 535   Q   :   -0.195114463   -0.147105727   -0.046855921
 536   Q   :    0.280140911    0.029438914    0.017840485
 537   Q   :   -0.187321469    0.128929452    0.186389796
 538   Q   :   -0.101173676   -0.165228797   -0.193180071
 539   Q   :   -0.012870915   -0.086823731   -0.279009415
 540   Q   :    0.208399459    0.156577040    0.097064693
 541   Q   :   -0.187179124   -0.067128157    0.182031934
 542   Q   :    0.291270795    0.078887778    0.015055588
 543   Q   :   -0.218939074    0.160313868   -0.079911163
 544   Q   :   -0.071743370   -0.243053645    0.066339953
 545   Q   :    0.003315629   -0.189896203    0.209122539
 546   Q   :    0.146049513    0.082698023   -0.142489174
 547   Q   :   -0.173877019    0.093415211   -0.053518744
 548   Q   :    0.187151024   -0.203784874    0.033666979
 549   Q   :   -0.137285455    0.118700299    0.261269018
 550   Q   :   -0.054054793    0.085202635   -0.306246029
 551   Q   :   -0.040390276   -0.102289197    0.244691255
 552   Q   :   -0.087225537   -0.073656621   -0.222090476
 553   Q   :    0.114718330    0.175777312   -0.024416241
 554   Q   :   -0.259254611    0.022272063    0.094946139
 555   Q   :    0.225901752    0.075957236    0.078724575
 556   Q   :    0.029431149   -0.101578829   -0.173320938
 557   Q   :   -0.025773624   -0.072854222   -0.278516519
 558   Q   :   -0.156308558   -0.132257536    0.222140966
 559   Q   :    0.187322249    0.200455353    0.056768646
 560   Q   :   -0.112934802   -0.020549202    0.229780284
 561   Q   :    0.128353896   -0.192206045   -0.147283977
 562   Q   :   -0.009304107    0.199038221   -0.091996499
 563   Q   :   -0.274329368    0.006940638    0.020895645
 564   Q   :    0.189757314   -0.116554559    0.240999537
 565   Q   :    0.095024425    0.104559656   -0.261307806
 566   Q   :   -0.273547370   -0.091968434   -0.123559130
 567   Q   :    0.068052894    0.300248103   -0.007719168
 568   Q   :    0.197528665   -0.210099427    0.127350516
 569   Q   :   -0.150505141    0.099916101   -0.208613779
 570   Q   :   -0.060686256   -0.235986097    0.110827054
 571   Q   :    0.208164189    0.140992700    0.090645539
 572   Q   :   -0.186859145   -0.249284829   -0.038403402
 573   Q   :   -0.089173762    0.270694605   -0.029505128
 574   Q   :    0.263029196   -0.025204154    0.074445293
 575   Q   :   -0.043755565    0.043687339    0.287312595
 576   Q   :    0.020488045   -0.269843408   -0.128784347
 577   Q   :    0.025516632    0.224225874   -0.156226276
 578   Q   :   -0.165522748   -0.119172699    0.199727023
 579   Q   :    0.242281098   -0.111223803   -0.118157389
 580   Q   :   -0.061909880    0.224747374   -0.077632024
 581   Q   :   -0.256027873    0.103516576    0.137341531
 582   Q   :    0.029214861    0.004403911   -0.309618947
 583   Q   :    0.229374115   -0.104095257    0.175932686
 584   Q   :   -0.049374860    0.243731243   -0.162765459
 585   Q   :   -0.220071062   -0.206284017    0.008316975
 586   Q   :    0.270531480   -0.043785333    0.157101014
 587   Q   :    0.232032386    0.163095947    0.012864641
 588   Q   :   -0.140162319   -0.089978561    0.210391690
 589   Q   :   -0.091139413   -0.074309337   -0.216184580
 590   Q   :    0.108917920    0.167835610   -0.204697370
 591   Q   :   -0.164802950   -0.212793334   -0.080932959
 592   Q   :    0.052225355    0.030764044    0.283729596
 593   Q   :    0.154729009    0.225341490   -0.047757417
 594   Q   :    0.019761211   -0.192885202    0.220659770
 595   Q   :   -0.166193133   -0.030050775   -0.174497887
 596   Q   :    0.050507513    0.266587891   -0.017119332
 597   Q   :    0.162756731   -0.187659139    0.188068775
 598   Q   :   -0.200520261   -0.082599155   -0.158886645
 599   Q   :   -0.105251985    0.152412064    0.216237110
 600   Q   :    0.212762783    0.105716476   -0.166569194
 601   Q   :   -0.115363296   -0.266965718   -0.060682743
 602   Q   :   -0.076838997    0.216404334    0.138783033
 603   Q   :   -0.011032406   -0.044583578   -0.258753217
 604   Q   :    0.083174522   -0.174050562    0.126886183
 605   Q   :   -0.176223369    0.201496305    0.112058856
 606   Q   :    0.081242280   -0.032682050   -0.246411022
 607   Q   :    0.096750930   -0.158977566    0.134851648
 608   Q   :    0.103455062    0.264967796   -0.060714901
 609   Q   :   -0.254970797   -0.092916826    0.028543886
 610   Q   :    0.153733457   -0.163662520    0.036280783
 611   Q   :   -0.152388759    0.022459357   -0.208125777
 612   Q   :    0.181567677    0.180036068    0.097757806
 613   Q   :   -0.029773488   -0.204133759    0.106457422
 614   Q   :   -0.248066063    0.077012878   -0.065843326
 615   Q   :    0.208564674   -0.123991340   -0.176341559
 616   Q   :    0.035887229    0.042788764    0.235415115

Difference to translation invariance:
           :    0.0003810596   -0.0000608905   -0.0006275984

Difference to rotation invariance:
           :   -0.0224565790    0.0235449681   -0.0121759827

Norm of the cartesian gradient     ...    6.1433244428
RMS gradient                       ...    0.1429066598
MAX gradient                       ...    0.3384553327

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

Total SCF gradient time            ...      240.950 sec

One electron gradient       ....      29.255 sec  ( 12.1%)
RI-J Coulomb gradient       ....      12.943 sec  (  5.4%)
COSX gradient               ....     151.766 sec  ( 63.0%)
XC gradient                 ....      18.594 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 924.7 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                                         ... final079.orca.gbw
Electron density                                ... final079.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.993755, 22.509949 21.198220)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.67300      -2.81369      -2.38630
Nuclear contribution   :     -6.27392      18.64141       8.81261
                        -----------------------------------------
Total Dipole Moment    :     -6.94693      15.82772       6.42630
                        -----------------------------------------
Magnitude (a.u.)       :     18.44109
Magnitude (Debye)      :     46.87353



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001799     0.001203     0.001034 
Rotational constants in MHz :    53.929241    36.078754    30.987454 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    14.892822    10.843977     0.828200 
x,y,z [Debye]:    37.854546    27.563199     2.105117 

 

Timings for individual modules:

Sum of individual times         ...     1071.806 sec (=  17.863 min)
GTO integral calculation        ...       14.630 sec (=   0.244 min)   1.4 %
SCF iterations                  ...      811.636 sec (=  13.527 min)  75.7 %
SCF Gradient evaluation         ...      245.539 sec (=   4.092 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 0 seconds 391 msec
