
                                 *****************
                                 * 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 = final070.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.67  12.54  12.16  #1
| 28>   H  10.57  13.6  12.09  #2
| 29>   H  11.52  12.42  12.88  #3
| 30>   C  10.99  12.09  10.76  #4
| 31>   H  10.1  12.32  10.16  #5
| 32>   H  11.95  12.61  10.44  #6
| 33>   C  11.17  10.57  10.7  #7
| 34>   H  10.23  10.15  11.05  #8
| 35>   H  11.8  10.12  11.4  #9
| 36>   C  11.41  9.97  9.32  #10
| 37>   H  12.42  9.72  9.1  #11
| 38>   H  10.97  10.67  8.64  #12
| 39>   O  10.78  8.67  9.1  #13
| 40>   H  11.03  8.34  8.24  #14
| 41>   O  9.55  11.96  12.76  #15
| 42>   H  9.52  12.32  13.71  #16
| 43>   O  10.74  16.1  13.08  #17
| 44>   H  11.41  16.75  13.35  #18
| 45>   H  9.97  16.65  13.34  #19
| 46>   O  14.29  8.77  11.17  #20
| 47>   H  13.62  8.87  11.86  #21
| 48>   H  14.48  9.64  10.92  #22
| 49>   O  13.18  11.94  14.12  #23
| 50>   H  14.13  12.03  14.23  #24
| 51>   H  12.85  12.78  14.49  #25
| 52>   O  9.39  13.18  15.27  #26
| 53>   H  9.35  12.5  15.99  #27
| 54>   H  8.42  13.29  15.05  #28
| 55>   O  14.31  11.72  11.31  #29
| 56>   H  14.25  12.28  10.57  #30
| 57>   H  13.7  11.99  12.07  #31
| 58>   O  12.44  14.65  8.46  #32
| 59>   H  13.28  15.18  8.6  #33
| 60>   H  11.86  14.94  9.18  #34
| 61>   O  14.47  6.77  9.52  #35
| 62>   H  14.73  7.62  9.95  #36
| 63>   H  15.2  6.14  9.58  #37
| 64>   O  9.92  11.6  18.05  #38
| 65>   H  9.11  11.95  18.46  #39
| 66>   H  9.8  10.67  17.97  #40
| 67>   O  16.05  11.89  13.98  #41
| 68>   H  16.03  10.99  14.17  #42
| 69>   H  16.11  11.9  13.02  #43
| 70>   O  12.78  9.02  13.42  #44
| 71>   H  12.46  8.46  14.13  #45
| 72>   H  12.73  9.89  13.77  #46
| 73>   O  16.68  10.1  9.86  #47
| 74>   H  17.18  9.33  10.17  #48
| 75>   H  17.05  10.32  8.99  #49
| 76>   O  10.53  15.56  10.15  #50
| 77>   H  9.81  15.06  9.83  #51
| 78>   H  10.23  15.97  10.96  #52
| 79>   O  7.23  10.66  12.64  #53
| 80>   H  7.93  11.3  12.49  #54
| 81>   H  6.68  10.74  11.88  #55
| 82>   O  15.97  8.69  13.78  #56
| 83>   H  15.14  9.02  13.57  #57
| 84>   H  15.85  7.71  13.79  #58
| 85>   O  12.7  17.3  15.05  #59
| 86>   H  12.38  18.2  15.03  #60
| 87>   H  12.15  16.85  15.74  #61
| 88>   O  10.5  7.71  6.32  #62
| 89>   H  10.09  8.6  6.16  #63
| 90>   H  9.87  7.18  6.82  #64
| 91>   O  15.33  6.18  12.48  #65
| 92>   H  14.83  5.4  12.92  #66
| 93>   H  14.76  6.63  11.86  #67
| 94>   O  10.03  6.53  10.76  #68
| 95>   H  9.57  6.16  10.01  #69
| 96>   H  10.52  7.31  10.43  #70
| 97>   O  8.41  17.34  13.82  #71
| 98>   H  8.04  17.61  14.69  #72
| 99>   H  7.68  16.85  13.27  #73
|100>   O  6.47  12.96  15.14  #74
|101>   H  5.79  13.64  14.94  #75
|102>   H  5.98  12.15  14.96  #76
|103>   O  9.02  19.12  11.87  #77
|104>   H  8.19  19.22  11.33  #78
|105>   H  8.77  18.55  12.6  #79
|106>   O  11.9  14.39  14.93  #80
|107>   H  11.55  15.03  14.33  #81
|108>   H  11.1  14.04  15.3  #82
|109>   Q  0.6645  13.06$  10.36$  5.46$
|110>   Q  0.6645  14.14$  9.54$  6.36$
|111>   Q  -1.3290  13.73$  10.22$  6.02$
|112>   Q  0.6645  12.51$  3.53$  15.15$
|113>   Q  0.6645  12.61$  2.12$  15.77$
|114>   Q  -1.3290  12.39$  2.71$  15.17$
|115>   Q  0.6645  3.63$  16.36$  17.63$
|116>   Q  0.6645  3.36$  14.83$  17.91$
|117>   Q  -1.3290  3.79$  15.56$  17.9$
|118>   Q  0.6645  7.19$  17.94$  5.72$
|119>   Q  0.6645  6.05$  16.82$  5.34$
|120>   Q  -1.3290  6.4$  17.54$  5.74$
|121>   Q  0.6645  9.21$  2.35$  14.02$
|122>   Q  0.6645  10.65$  2.5$  13.47$
|123>   Q  -1.3290  9.83$  2.31$  13.43$
|124>   Q  0.6645  1.45$  8$  12.21$
|125>   Q  0.6645  1.73$  7.92$  10.76$
|126>   Q  -1.3290  1.92$  8.08$  11.55$
|127>   Q  0.6645  12.89$  20.32$  9.8$
|128>   Q  0.6645  13.88$  21.59$  10.26$
|129>   Q  -1.3290  13.59$  20.87$  9.78$
|130>   Q  0.6645  1.05$  13.38$  8.93$
|131>   Q  0.6645  1.93$  13$  10.13$
|132>   Q  -1.3290  1.66$  12.93$  9.33$
|133>   Q  0.6645  10.15$  19.62$  15.72$
|134>   Q  0.6645  11.1$  20.12$  14.51$
|135>   Q  -1.3290  10.88$  19.71$  15.25$
|136>   Q  0.6645  15.62$  7.96$  4.1$
|137>   Q  0.6645  15.38$  6.43$  3.88$
|138>   Q  -1.3290  15.44$  7.17$  4.33$
|139>   Q  0.6645  12.37$  0.02$  8.24$
|140>   Q  0.6645  10.97$  -0.18$  8.69$
|141>   Q  -1.3290  11.54$  0.08$  8.15$
|142>   Q  0.6645  20.93$  13.19$  13.19$
|143>   Q  0.6645  20.66$  14.54$  12.44$
|144>   Q  -1.3290  20.51$  13.72$  12.67$
|145>   Q  0.6645  19.09$  8.38$  8.03$
|146>   Q  0.6645  17.56$  8.38$  7.9$
|147>   Q  -1.3290  18.34$  8.03$  7.92$
|148>   Q  0.6645  9.73$  8.29$  21.22$
|149>   Q  0.6645  10.8$  7.52$  22.07$
|150>   Q  -1.3290  10.51$  8.01$  21.4$
|151>   Q  0.6645  5.95$  14.33$  4.15$
|152>   Q  0.6645  4.54$  14.78$  4.82$
|153>   Q  -1.3290  5.34$  14.86$  4.45$
|154>   Q  0.6645  11.71$  6.66$  15.59$
|155>   Q  0.6645  10.56$  7.01$  14.63$
|156>   Q  -1.3290  11.08$  7.15$  15.25$
|157>   Q  0.6645  3.02$  6.81$  12.49$
|158>   Q  0.6645  3.89$  6.49$  13.66$
|159>   Q  -1.3290  3.59$  6.35$  12.88$
|160>   Q  0.6645  2.94$  13.26$  5.96$
|161>   Q  0.6645  3.97$  13.74$  7.08$
|162>   Q  -1.3290  3.58$  13.73$  6.32$
|163>   Q  0.6645  11.02$  9.65$  2.47$
|164>   Q  0.6645  12.04$  9.04$  3.34$
|165>   Q  -1.3290  11.63$  9.69$  3.02$
|166>   Q  0.6645  12.7$  3.38$  10.62$
|167>   Q  0.6645  13.78$  2.54$  11.45$
|168>   Q  -1.3290  13.11$  2.69$  10.91$
|169>   Q  0.6645  15.99$  8.39$  17.84$
|170>   Q  0.6645  16.21$  9.77$  17.28$
|171>   Q  -1.3290  16.33$  8.94$  17.32$
|172>   Q  0.6645  17.93$  4.35$  13.92$
|173>   Q  0.6645  16.65$  3.82$  14.47$
|174>   Q  -1.3290  17.45$  4.02$  14.49$
|175>   Q  0.6645  10.38$  17.72$  7.3$
|176>   Q  0.6645  10.77$  17.1$  8.76$
|177>   Q  -1.3290  10.77$  17.69$  8.11$
|178>   Q  0.6645  6.33$  4.84$  8.28$
|179>   Q  0.6645  5.07$  4.19$  8.64$
|180>   Q  -1.3290  5.85$  4.18$  8.34$
|181>   Q  0.6645  14.27$  6.2$  -0.17$
|182>   Q  0.6645  14.57$  7.56$  0.68$
|183>   Q  -1.3290  14.45$  6.7$  0.54$
|184>   Q  0.6645  5.34$  20.55$  12.81$
|185>   Q  0.6645  5.5$  21.3$  11.45$
|186>   Q  -1.3290  5.2$  20.69$  11.98$
|187>   Q  0.6645  12.72$  21.43$  13.22$
|188>   Q  0.6645  13.98$  21.33$  14.06$
|189>   Q  -1.3290  13.22$  21.08$  13.79$
|190>   Q  0.6645  5.17$  6.5$  10.66$
|191>   Q  0.6645  6.58$  5.79$  10.76$
|192>   Q  -1.3290  6$  6.43$  10.66$
|193>   Q  0.6645  17.24$  14.35$  5.54$
|194>   Q  0.6645  18.11$  13.32$  5.01$
|195>   Q  -1.3290  17.81$  14.09$  5.02$
|196>   Q  0.6645  12.15$  2.74$  7.96$
|197>   Q  0.6645  11.82$  4.28$  8.18$
|198>   Q  -1.3290  11.66$  3.43$  8.1$
|199>   Q  0.6645  18.85$  8.79$  12.07$
|200>   Q  0.6645  17.51$  9.38$  12.73$
|201>   Q  -1.3290  18.32$  9.39$  12.44$
|202>   Q  0.6645  5.77$  9.93$  15.3$
|203>   Q  0.6645  6.07$  10.65$  13.92$
|204>   Q  -1.3290  5.56$  10.31$  14.56$
|205>   Q  0.6645  7.05$  4.93$  14.81$
|206>   Q  0.6645  6.64$  6.1$  13.78$
|207>   Q  -1.3290  6.97$  5.34$  14.03$
|208>   Q  0.6645  9.38$  9.69$  4.38$
|209>   Q  0.6645  10.42$  10.59$  5.23$
|210>   Q  -1.3290  9.68$  10.15$  5.07$
|211>   Q  0.6645  7.66$  8.54$  8.49$
|212>   Q  0.6645  6.63$  7.78$  9.17$
|213>   Q  -1.3290  6.88$  8.4$  8.75$
|214>   Q  0.6645  16.95$  18.69$  14.41$
|215>   Q  0.6645  18$  19.51$  15.02$
|216>   Q  -1.3290  17.28$  19.41$  14.62$
|217>   Q  0.6645  8.04$  15.51$  19.13$
|218>   Q  0.6645  9.35$  14.86$  19.73$
|219>   Q  -1.3290  8.71$  14.98$  19.18$
|220>   Q  0.6645  6.2$  7.7$  12.11$
|221>   Q  0.6645  6.88$  8.82$  12.99$
|222>   Q  -1.3290  6.5$  8.07$  12.81$
|223>   Q  0.6645  15.7$  13.98$  6.94$
|224>   Q  0.6645  15.66$  15.36$  7.46$
|225>   Q  -1.3290  15.9$  14.8$  6.94$
|226>   Q  0.6645  13.91$  19.54$  7.65$
|227>   Q  0.6645  12.67$  18.45$  7.42$
|228>   Q  -1.3290  13.39$  18.94$  7.26$
|229>   Q  0.6645  16.12$  12.91$  4.17$
|230>   Q  0.6645  15.53$  12$  5.3$
|231>   Q  -1.3290  15.74$  12.22$  4.51$
|232>   Q  0.6645  5.33$  7.57$  14.69$
|233>   Q  0.6645  4.1$  8.1$  15.47$
|234>   Q  -1.3290  4.54$  7.52$  15.03$
|235>   Q  0.6645  6.72$  11.38$  4.74$
|236>   Q  0.6645  7.92$  10.59$  5.38$
|237>   Q  -1.3290  7.08$  10.77$  5.2$
|238>   Q  0.6645  3.85$  9.92$  13.54$
|239>   Q  0.6645  3$  9.36$  12.29$
|240>   Q  -1.3290  3.39$  9.96$  12.78$
|241>   Q  0.6645  6.67$  17.78$  11.09$
|242>   Q  0.6645  6.17$  19.29$  10.81$
|243>   Q  -1.3290  6.59$  18.54$  10.69$
|244>   Q  0.6645  8.46$  3.48$  5.12$
|245>   Q  0.6645  8.6$  2.62$  3.97$
|246>   Q  -1.3290  8.43$  3.38$  4.33$
|247>   Q  0.6645  14.92$  7.63$  7.8$
|248>   Q  0.6645  15.6$  7.62$  6.44$
|249>   Q  -1.3290  15.36$  7.96$  7.17$
|250>   Q  0.6645  10.12$  15.47$  16.36$
|251>   Q  0.6645  9.74$  15.7$  17.79$
|252>   Q  -1.3290  10.03$  15.92$  17.03$
|253>   Q  0.6645  6.24$  17.02$  7.59$
|254>   Q  0.6645  6.39$  17.53$  9.03$
|255>   Q  -1.3290  6.3$  16.93$  8.43$
|256>   Q  0.6645  11.64$  4.2$  3.9$
|257>   Q  0.6645  12.22$  2.99$  4.71$
|258>   Q  -1.3290  12.24$  3.68$  4.22$
|259>   Q  0.6645  11.98$  7.65$  5.35$
|260>   Q  0.6645  13.44$  7.52$  4.85$
|261>   Q  -1.3290  12.6$  7.64$  4.78$
|262>   Q  0.6645  3.64$  9.85$  18.82$
|263>   Q  0.6645  2.52$  9.02$  18.48$
|264>   Q  -1.3290  2.97$  9.42$  19$
|265>   Q  0.6645  19.64$  14.11$  9.21$
|266>   Q  0.6645  18.9$  13.05$  10.25$
|267>   Q  -1.3290  19.33$  13.31$  9.54$
|268>   Q  0.6645  11.06$  13.04$  1.17$
|269>   Q  0.6645  10.58$  13.88$  2.25$
|270>   Q  -1.3290  10.59$  13.2$  1.81$
|271>   Q  0.6645  4.28$  11.74$  12.69$
|272>   Q  0.6645  5.34$  12.77$  12.55$
|273>   Q  -1.3290  4.59$  12.49$  12.72$
|274>   Q  0.6645  7.03$  11.7$  7.14$
|275>   Q  0.6645  7.43$  11.54$  8.63$
|276>   Q  -1.3290  7.53$  11.83$  7.84$
|277>   Q  0.6645  6.62$  2.25$  11.75$
|278>   Q  0.6645  5.06$  2.27$  12$
|279>   Q  -1.3290  5.85$  1.93$  11.94$
|280>   Q  0.6645  13.29$  20.24$  16.04$
|281>   Q  0.6645  14.44$  19.96$  17.06$
|282>   Q  -1.3290  13.68$  20.22$  16.81$
|283>   Q  0.6645  5.94$  8.63$  1.61$
|284>   Q  0.6645  5.25$  7.43$  2.33$
|285>   Q  -1.3290  5.65$  7.84$  1.67$
|286>   Q  0.6645  1.7$  12.81$  17.72$
|287>   Q  0.6645  1.74$  13.81$  18.93$
|288>   Q  -1.3290  1.95$  13.49$  18.17$
|289>   Q  0.6645  16.03$  7.3$  15.97$
|290>   Q  0.6645  16.71$  5.91$  16.01$
|291>   Q  -1.3290  16.05$  6.46$  16.05$
|292>   Q  0.6645  7.22$  6.89$  2.15$
|293>   Q  0.6645  8.03$  5.66$  1.86$
|294>   Q  -1.3290  7.83$  6.34$  2.32$
|295>   Q  0.6645  20.12$  6.39$  5.13$
|296>   Q  0.6645  20.54$  6.79$  6.59$
|297>   Q  -1.3290  20.34$  6.27$  5.95$
|298>   Q  0.6645  8.16$  13.99$  7.86$
|299>   Q  0.6645  7.53$  15.33$  8.34$
|300>   Q  -1.3290  8.1$  14.68$  8.38$
|301>   Q  0.6645  19.44$  6.73$  13.39$
|302>   Q  0.6645  19.35$  8.15$  13.9$
|303>   Q  -1.3290  19.63$  7.35$  13.91$
|304>   Q  0.6645  11.77$  8.64$  18.36$
|305>   Q  0.6645  12.05$  8.25$  19.8$
|306>   Q  -1.3290  12.26$  8.51$  19.01$
|307>   Q  0.6645  10.48$  6.24$  4.27$
|308>   Q  0.6645  9.47$  5.21$  3.62$
|309>   Q  -1.3290  10.25$  5.6$  3.79$
|310>   Q  0.6645  17.01$  13.2$  15.6$
|311>   Q  0.6645  16.95$  14.2$  16.69$
|312>   Q  -1.3290  17.3$  13.61$  16.25$
|313>   Q  0.6645  9.84$  2.52$  11.24$
|314>   Q  0.6645  10.36$  2.9$  9.8$
|315>   Q  -1.3290  9.81$  2.65$  10.37$
|316>   Q  0.6645  12.02$  0.94$  11.33$
|317>   Q  0.6645  11.41$  -0.27$  10.84$
|318>   Q  -1.3290  11.74$  0.15$  11.41$
|319>   Q  0.6645  9.03$  6.6$  19.93$
|320>   Q  0.6645  7.6$  7.17$  20.07$
|321>   Q  -1.3290  8.38$  7.2$  19.79$
|322>   Q  0.6645  14.59$  10.38$  20.69$
|323>   Q  0.6645  13.45$  10.6$  19.72$
|324>   Q  -1.3290  14.26$  10.56$  19.96$
|325>   Q  0.6645  13.54$  15.06$  16.43$
|326>   Q  0.6645  12.84$  15.79$  17.55$
|327>   Q  -1.3290  13.26$  15.16$  17.22$
|328>   Q  0.6645  12.81$  12.76$  20.99$
|329>   Q  0.6645  13.08$  12.48$  22.45$
|330>   Q  -1.3290  12.66$  12.83$  21.84$
|331>   Q  0.6645  4.66$  16.33$  15.41$
|332>   Q  0.6645  3.94$  15.23$  14.54$
|333>   Q  -1.3290  4.6$  15.63$  14.91$
|334>   Q  0.6645  5.75$  1.46$  6.09$
|335>   Q  0.6645  5.65$  2.91$  6.42$
|336>   Q  -1.3290  5.61$  2.26$  5.91$
|337>   Q  0.6645  7.9$  5.91$  7.21$
|338>   Q  0.6645  8.72$  4.9$  7.98$
|339>   Q  -1.3290  8.35$  5.63$  7.86$
|340>   Q  0.6645  1.79$  7.39$  7.97$
|341>   Q  0.6645  2.02$  8.67$  8.71$
|342>   Q  -1.3290  1.88$  7.84$  8.66$
|343>   Q  0.6645  13.57$  17.66$  18.85$
|344>   Q  0.6645  13.01$  18.5$  17.79$
|345>   Q  -1.3290  13.05$  17.82$  18.23$
|346>   Q  0.6645  5.69$  9.81$  18.35$
|347>   Q  0.6645  5.63$  11.33$  18.45$
|348>   Q  -1.3290  5.44$  10.54$  18.66$
|349>   Q  0.6645  8.3$  4.04$  11.34$
|350>   Q  0.6645  7.07$  4.28$  12.17$
|351>   Q  -1.3290  7.47$  4.15$  11.46$
|352>   Q  0.6645  17.28$  17.73$  5.99$
|353>   Q  0.6645  16.37$  18.33$  5.1$
|354>   Q  -1.3290  16.88$  18.39$  5.69$
|355>   Q  0.6645  2.79$  10.76$  8.45$
|356>   Q  0.6645  3.27$  9.6$  7.34$
|357>   Q  -1.3290  2.74$  10.13$  7.8$
|358>   Q  0.6645  18.59$  5.18$  11.37$
|359>   Q  0.6645  17.29$  5.5$  12.16$
|360>   Q  -1.3290  18.13$  5.45$  12.04$
|361>   Q  0.6645  9.92$  22.1$  13.05$
|362>   Q  0.6645  9.44$  20.57$  12.94$
|363>   Q  -1.3290  9.64$  21.36$  13.33$
|364>   Q  0.6645  6.43$  17.08$  19.58$
|365>   Q  0.6645  5.77$  16.03$  18.57$
|366>   Q  -1.3290  6.2$  16.28$  19.31$
|367>   Q  0.6645  7.97$  2.78$  7.71$
|368>   Q  0.6645  9.54$  2.76$  7.29$
|369>   Q  -1.3290  8.71$  3.03$  7.29$
|370>   Q  0.6645  5.46$  9.55$  6.03$
|371>   Q  0.6645  5.24$  8.76$  7.21$
|372>   Q  -1.3290  4.99$  9.1$  6.52$
|373>   Q  0.6645  14.08$  4.23$  5.56$
|374>   Q  0.6645  15.53$  4.36$  5.85$
|375>   Q  -1.3290  14.75$  4.07$  6.01$
|376>   Q  0.6645  18.7$  10$  2.04$
|377>   Q  0.6645  19.26$  10.26$  3.46$
|378>   Q  -1.3290  18.99$  9.78$  2.79$
|379>   Q  0.6645  2.93$  15.43$  7.3$
|380>   Q  0.6645  2.58$  16.93$  7.74$
|381>   Q  -1.3290  2.46$  16.14$  7.48$
|382>   Q  0.6645  1.97$  10.16$  16.52$
|383>   Q  0.6645  1.62$  8.83$  15.86$
|384>   Q  -1.3290  2.14$  9.38$  16.22$
|385>   Q  0.6645  18.09$  6$  6.27$
|386>   Q  0.6645  17.23$  6.53$  5.11$
|387>   Q  -1.3290  17.54$  5.95$  5.62$
|388>   Q  0.6645  8.72$  20.95$  15.2$
|389>   Q  0.6645  7.21$  20.74$  15.56$
|390>   Q  -1.3290  8.06$  20.69$  15.69$
|391>   Q  0.6645  11.75$  12.51$  18.84$
|392>   Q  0.6645  12.65$  13.67$  18.58$
|393>   Q  -1.3290  12.44$  12.95$  18.96$
|394>   Q  0.6645  2.64$  16.67$  10.54$
|395>   Q  0.6645  2.6$  18.17$  9.76$
|396>   Q  -1.3290  2.38$  17.53$  10.34$
|397>   Q  0.6645  11.5$  14.47$  21.03$
|398>   Q  0.6645  11.64$  15.97$  21.1$
|399>   Q  -1.3290  11.24$  15.23$  20.91$
|400>   Q  0.6645  7.03$  13.75$  10.12$
|401>   Q  0.6645  5.66$  13.35$  10.41$
|402>   Q  -1.3290  6.44$  13.53$  10.64$
|403>   Q  0.6645  15.67$  4.36$  8.24$
|404>   Q  0.6645  16.35$  3.45$  9.25$
|405>   Q  -1.3290  15.9$  4.13$  8.98$
|406>   Q  0.6645  7.3$  13.22$  0.42$
|407>   Q  0.6645  8.71$  13.29$  1.03$
|408>   Q  -1.3290  7.87$  13.37$  1$
|409>   Q  0.6645  11.56$  1.02$  6.27$
|410>   Q  0.6645  12.21$  0.74$  4.91$
|411>   Q  -1.3290  11.65$  1.1$  5.42$
|412>   Q  0.6645  8.01$  1.86$  9.61$
|413>   Q  0.6645  6.64$  2.36$  9.11$
|414>   Q  -1.3290  7.31$  1.82$  9.19$
|415>   Q  0.6645  13.27$  5.1$  16.89$
|416>   Q  0.6645  14.14$  5.79$  15.84$
|417>   Q  -1.3290  13.55$  5.24$  16.14$
|418>   Q  0.6645  12.68$  4.98$  19.39$
|419>   Q  0.6645  12.9$  6.47$  18.9$
|420>   Q  -1.3290  13$  5.59$  18.92$
|421>   Q  0.6645  15.02$  6.64$  18.9$
|422>   Q  0.6645  14.36$  8.04$  19.23$
|423>   Q  -1.3290  15$  7.46$  19.19$
|424>   Q  0.6645  1.91$  11.36$  12.35$
|425>   Q  0.6645  0.73$  11.82$  11.49$
|426>   Q  -1.3290  1.25$  11.84$  12.16$
|427>   Q  0.6645  11.29$  6.38$  1.93$
|428>   Q  0.6645  12.64$  6.42$  1.2$
|429>   Q  -1.3290  11.81$  6.29$  1.29$
|430>   Q  0.6645  9.87$  21.97$  5.2$
|431>   Q  0.6645  9.53$  21.31$  6.6$
|432>   Q  -1.3290  9.44$  21.47$  5.75$
|433>   Q  0.6645  2.95$  7.48$  5.11$
|434>   Q  0.6645  1.49$  7.83$  5.32$
|435>   Q  -1.3290  2.19$  7.43$  5.53$
|436>   Q  0.6645  9.91$  18.27$  5.38$
|437>   Q  0.6645  9.62$  16.7$  5.08$
|438>   Q  -1.3290  9.53$  17.49$  5.5$
|439>   Q  0.6645  12.49$  19.57$  5.4$
|440>   Q  0.6645  11.39$  20.15$  4.55$
|441>   Q  -1.3290  11.8$  19.53$  4.96$
|442>   Q  0.6645  18.15$  2.63$  5.41$
|443>   Q  0.6645  18.07$  4.14$  4.85$
|444>   Q  -1.3290  18.23$  3.28$  4.83$
|445>   Q  0.6645  18.89$  11.1$  6$
|446>   Q  0.6645  19.76$  12.06$  5.33$
|447>   Q  -1.3290  19.05$  11.62$  5.37$
|448>   Q  0.6645  12.98$  5.95$  9.76$
|449>   Q  0.6645  11.55$  5.69$  10.36$
|450>   Q  -1.3290  12.29$  5.5$  9.97$
|451>   Q  0.6645  12.25$  17.99$  3.89$
|452>   Q  0.6645  12.66$  16.5$  4.04$
|453>   Q  -1.3290  12.51$  17.21$  3.59$
|454>   Q  0.6645  20.3$  7.46$  10.71$
|455>   Q  0.6645  20.69$  9.04$  10.7$
|456>   Q  -1.3290  20.44$  8.26$  11.02$
|457>   Q  0.6645  20.03$  16.87$  15.05$
|458>   Q  0.6645  19.31$  15.57$  15.31$
|459>   Q  -1.3290  19.61$  16.34$  15.5$
|460>   Q  0.6645  6$  17.9$  15.98$
|461>   Q  0.6645  4.94$  18.79$  16.79$
|462>   Q  -1.3290  5.25$  18.34$  16.12$
|463>   Q  0.6645  6.89$  4$  17.5$
|464>   Q  0.6645  8.22$  4.15$  16.75$
|465>   Q  -1.3290  7.38$  4.17$  16.85$
|466>   Q  0.6645  20.81$  13.49$  16.76$
|467>   Q  0.6645  19.24$  13.21$  17$
|468>   Q  -1.3290  20.11$  13.21$  17.17$
|469>   Q  0.6645  14.03$  3.58$  14.02$
|470>   Q  0.6645  14.88$  2.43$  13.86$
|471>   Q  -1.3290  14.72$  3.24$  13.81$
|472>   Q  0.6645  2.95$  4.9$  9.13$
|473>   Q  0.6645  3.4$  3.6$  9.73$
|474>   Q  -1.3290  3.44$  4.43$  9.6$
|475>   Q  0.6645  17.32$  16.28$  12.61$
|476>   Q  0.6645  16.98$  16.7$  14.11$
|477>   Q  -1.3290  17.37$  16.74$  13.32$
|478>   Q  0.6645  10.33$  19.53$  10.75$
|479>   Q  0.6645  10.59$  19.47$  9.24$
|480>   Q  -1.3290  10.61$  19.82$  10$
|481>   Q  0.6645  13.33$  13.21$  7.23$
|482>   Q  0.6645  14.02$  12.02$  6.69$
|483>   Q  -1.3290  13.98$  12.82$  6.93$
|484>   Q  0.6645  13.74$  0.45$  3.73$
|485>   Q  0.6645  13.45$  1.98$  3.47$
|486>   Q  -1.3290  13.5$  1.16$  3.29$
|487>   Q  0.6645  15.73$  16.82$  16.21$
|488>   Q  0.6645  14.81$  17.16$  15.18$
|489>   Q  -1.3290  15.53$  16.93$  15.41$
|490>   Q  0.6645  14.65$  5.62$  2.13$
|491>   Q  0.6645  14.04$  4.51$  3.18$
|492>   Q  -1.3290  14.58$  5.1$  2.81$
|493>   Q  0.6645  15.92$  10.19$  3.66$
|494>   Q  0.6645  17.14$  9.55$  3.1$
|495>   Q  -1.3290  16.34$  9.6$  3.25$
|496>   Q  0.6645  11.32$  12.51$  3.96$
|497>   Q  0.6645  10.86$  13.16$  5.24$
|498>   Q  -1.3290  11.42$  12.71$  4.77$
|499>   Q  0.6645  2.82$  5.54$  16.97$
|500>   Q  0.6645  3.9$  6.13$  16.09$
|501>   Q  -1.3290  3.6$  5.79$  16.79$
|502>   Q  0.6645  4.83$  9.99$  10.85$
|503>   Q  0.6645  5.54$  10.06$  9.44$
|504>   Q  -1.3290  5.16$  10.36$  10.14$
|505>   Q  0.6645  21.73$  8.45$  7.91$
|506>   Q  0.6645  21.3$  8.92$  6.49$
|507>   Q  -1.3290  21.19$  8.63$  7.3$
|508>   Q  0.6645  10.61$  4.46$  17.72$
|509>   Q  0.6645  10.82$  3.54$  16.48$
|510>   Q  -1.3290  10.48$  4.18$  16.91$
|511>   Q  0.6645  8.93$  5.46$  13.38$
|512>   Q  0.6645  9.66$  6.08$  12.36$
|513>   Q  -1.3290  9.63$  5.68$  13.05$
|514>   Q  0.6645  7.66$  8.91$  16.94$
|515>   Q  0.6645  6.5$  7.93$  17.02$
|516>   Q  -1.3290  6.84$  8.69$  16.95$
|517>   Q  0.6645  20.87$  11.81$  10$
|518>   Q  0.6645  22.38$  11.47$  9.65$
|519>   Q  -1.3290  21.59$  11.34$  9.96$
|520>   Q  0.6645  11.26$  18.69$  18.41$
|521>   Q  0.6645  11.55$  20.17$  17.91$
|522>   Q  -1.3290  11.24$  19.58$  18.45$
|523>   Q  0.6645  5.83$  16.04$  13.1$
|524>   Q  0.6645  6.44$  15.36$  11.95$
|525>   Q  -1.3290  6.31$  16.01$  12.42$
|526>   Q  0.6645  6.17$  3.21$  2.86$
|527>   Q  0.6645  5.69$  2.98$  1.42$
|528>   Q  -1.3290  6.27$  2.98$  2.03$
|529>   Q  0.6645  16.21$  15.97$  18.4$
|530>   Q  0.6645  14.99$  15.17$  17.93$
|531>   Q  -1.3290  15.78$  15.48$  17.9$
|532>   Q  0.6645  9.91$  8.21$  16.6$
|533>   Q  0.6645  9.32$  8.14$  18.05$
|534>   Q  -1.3290  9.59$  8.51$  17.33$
|535>   Q  0.6645  17.23$  14.68$  10.83$
|536>   Q  0.6645  18$  15.55$  9.95$
|537>   Q  -1.3290  17.41$  15.38$  10.5$
|538>   Q  0.6645  17.77$  11.59$  11.52$
|539>   Q  0.6645  18.47$  12.72$  12.34$
|540>   Q  -1.3290  17.88$  12.38$  11.81$
|541>   Q  0.6645  9.68$  15.24$  6.59$
|542>   Q  0.6645  10.96$  14.6$  6.95$
|543>   Q  -1.3290  10.26$  14.72$  6.47$
|544>   Q  0.6645  13.12$  11.05$  2.75$
|545>   Q  0.6645  14.35$  12$  2.88$
|546>   Q  -1.3290  13.7$  11.64$  2.5$
|547>   Q  0.6645  16.48$  12.31$  17.83$
|548>   Q  0.6645  15.53$  11.22$  18.59$
|549>   Q  -1.3290  16.24$  11.53$  18.14$
|550>   Q  0.6645  7.13$  5.8$  4.7$
|551>   Q  0.6645  6.15$  6.66$  5.52$
|552>   Q  -1.3290  6.72$  6.07$  5.41$
|553>   Q  0.6645  9.74$  3.85$  0.54$
|554>   Q  0.6645  11.14$  4.37$  0.79$
|555>   Q  -1.3290  10.59$  3.81$  0.5$
|556>   Q  0.6645  19.12$  11.72$  8.19$
|557>   Q  0.6645  19.93$  10.39$  8.2$
|558>   Q  -1.3290  19.29$  10.89$  8.02$
|559>   Q  0.6645  16.18$  3.87$  17.27$
|560>   Q  0.6645  14.91$  3.91$  16.41$
|561>   Q  -1.3290  15.5$  3.53$  16.93$
|562>   Q  0.6645  10.72$  16.27$  3.01$
|563>   Q  0.6645  9.36$  15.97$  2.4$
|564>   Q  -1.3290  9.93$  15.99$  3.02$
|565>   Q  0.6645  15.68$  -0.02$  11.23$
|566>   Q  0.6645  15.99$  1.28$  10.59$
|567>   Q  -1.3290  15.53$  0.78$  11.06$
|568>   Q  0.6645  1.61$  15.22$  11.61$
|569>   Q  0.6645  3$  14.62$  12.01$
|570>   Q  -1.3290  2.4$  14.91$  11.51$
|571>   Q  0.6645  12.75$  4.88$  12.05$
|572>   Q  0.6645  11.68$  5.02$  13.13$
|573>   Q  -1.3290  12.45$  4.93$  12.82$
|574>   Q  0.6645  16.87$  19.52$  7.39$
|575>   Q  0.6645  16.47$  19.28$  8.9$
|576>   Q  -1.3290  16.79$  19.71$  8.22$
|577>   Q  0.6645  4.59$  15.72$  22.32$
|578>   Q  0.6645  5.23$  15.57$  20.92$
|579>   Q  -1.3290  4.79$  15.3$  21.58$
|580>   Q  0.6645  15.6$  17.63$  2.94$
|581>   Q  0.6645  14.17$  17.7$  3.55$
|582>   Q  -1.3290  14.98$  17.97$  3.4$
|583>   Q  0.6645  3.63$  4.19$  12.29$
|584>   Q  0.6645  2.82$  2.81$  11.9$
|585>   Q  -1.3290  3.38$  3.33$  12.32$
|586>   Q  0.6645  1.43$  14.01$  14.74$
|587>   Q  0.6645  1.79$  13.64$  13.43$
|588>   Q  -1.3290  1.88$  14.11$  14.07$
|589>   Q  0.6645  13.8$  2.56$  8.91$
|590>   Q  0.6645  14.12$  2.81$  7.47$
|591>   Q  -1.3290  13.89$  2.35$  8.12$
|592>   Q  0.6645  5.1$  4$  4.61$
|593>   Q  0.6645  4.13$  3.64$  3.55$
|594>   Q  -1.3290  4.67$  4.14$  3.93$
|595>   Q  0.6645  8.28$  9.33$  1.96$
|596>   Q  0.6645  9.03$  8.1$  2.13$
|597>   Q  -1.3290  8.97$  8.91$  2.1$
|598>   Q  0.6645  20.07$  16.42$  9.42$
|599>   Q  0.6645  19.32$  16.04$  8.05$
|600>   Q  -1.3290  19.68$  15.9$  8.85$
|601>   Q  0.6645  13.86$  14.78$  5.33$
|602>   Q  0.6645  12.58$  14.27$  5.01$
|603>   Q  -1.3290  13.09$  14.89$  5.13$
|604>   Q  0.6645  15.01$  9.47$  1.39$
|605>   Q  0.6645  15.92$  8.7$  0.44$
|606>   Q  -1.3290  15.26$  9.21$  0.65$
|607>   Q  0.6645  5.48$  12.68$  3.04$
|608>   Q  0.6645  6.98$  13$  2.66$
|609>   Q  -1.3290  6.34$  12.77$  3.16$
|610>   Q  0.6645  6.75$  11.03$  2.4$
|611>   Q  0.6645  6.61$  11.04$  0.93$
|612>   Q  -1.3290  6.75$  10.67$  1.65$
|613>   Q  0.6645  14.82$  22.43$  7.53$
|614>   Q  0.6645  15.78$  21.3$  7.81$
|615>   Q  -1.3290  15.37$  21.86$  7.34$
|616>   Q  0.6645  21.09$  5.5$  10.36$
|617>   Q  0.6645  20.14$  5.19$  9.16$
|618>   Q  -1.3290  20.36$  5.45$  9.94$
|619>   Q  0.6645  6.92$  0.45$  7.79$
|620>   Q  0.6645  7.56$  0.32$  6.3$
|621>   Q  -1.3290  6.96$  0.17$  6.96$
|622>   Q  0.6645  18.88$  10.86$  13.3$
|623>   Q  0.6645  18.38$  11.45$  14.66$
|624>   Q  -1.3290  18.92$  11.35$  14.01$
|625>   Q  0.6645  4.96$  15.19$  8.97$
|626>   Q  0.6645  3.5$  14.32$  9.35$
|627>   Q  -1.3290  4.34$  14.5$  9.09$
|628>   Q  0.6645  6.51$  12.9$  17.05$
|629>   Q  0.6645  6.74$  13.46$  18.46$
|630>   Q  -1.3290  6.6$  12.87$  17.87$
|631>   Q  0.6645  14.89$  17.16$  9.18$
|632>   Q  0.6645  14.1$  17.36$  8$
|633>   Q  -1.3290  14.39$  16.89$  8.58$
|634>   Q  0.6645  8.79$  17.23$  16.72$
|635>   Q  0.6645  8.13$  18.65$  16.8$
|636>   Q  -1.3290  8.17$  17.81$  16.63$
|637>   Q  0.6645  16.33$  19.83$  12.96$
|638>   Q  0.6645  14.89$  19.97$  12.71$
|639>   Q  -1.3290  15.65$  19.88$  12.48$
|640>   Q  0.6645  3.6$  7.26$  3.05$
|641>   Q  0.6645  4.39$  6.09$  3.67$
|642>   Q  -1.3290  4.14$  6.89$  3.63$
|643>   Q  0.6645  5.4$  13.12$  21.58$
|644>   Q  0.6645  5.75$  11.84$  20.76$
|645>   Q  -1.3290  5.83$  12.43$  21.36$
|646>   Q  0.6645  16.38$  17.33$  10.33$
|647>   Q  0.6645  15.81$  18.61$  11.12$
|648>   Q  -1.3290  15.92$  18.07$  10.46$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.670000   12.540000   12.160000
  H     10.570000   13.600000   12.090000
  H     11.520000   12.420000   12.880000
  C     10.990000   12.090000   10.760000
  H     10.100000   12.320000   10.160000
  H     11.950000   12.610000   10.440000
  C     11.170000   10.570000   10.700000
  H     10.230000   10.150000   11.050000
  H     11.800000   10.120000   11.400000
  C     11.410000    9.970000    9.320000
  H     12.420000    9.720000    9.100000
  H     10.970000   10.670000    8.640000
  O     10.780000    8.670000    9.100000
  H     11.030000    8.340000    8.240000
  O      9.550000   11.960000   12.760000
  H      9.520000   12.320000   13.710000
  O     10.740000   16.100000   13.080000
  H     11.410000   16.750000   13.350000
  H      9.970000   16.650000   13.340000
  O     14.290000    8.770000   11.170000
  H     13.620000    8.870000   11.860000
  H     14.480000    9.640000   10.920000
  O     13.180000   11.940000   14.120000
  H     14.130000   12.030000   14.230000
  H     12.850000   12.780000   14.490000
  O      9.390000   13.180000   15.270000
  H      9.350000   12.500000   15.990000
  H      8.420000   13.290000   15.050000
  O     14.310000   11.720000   11.310000
  H     14.250000   12.280000   10.570000
  H     13.700000   11.990000   12.070000
  O     12.440000   14.650000    8.460000
  H     13.280000   15.180000    8.600000
  H     11.860000   14.940000    9.180000
  O     14.470000    6.770000    9.520000
  H     14.730000    7.620000    9.950000
  H     15.200000    6.140000    9.580000
  O      9.920000   11.600000   18.050000
  H      9.110000   11.950000   18.460000
  H      9.800000   10.670000   17.970000
  O     16.050000   11.890000   13.980000
  H     16.030000   10.990000   14.170000
  H     16.110000   11.900000   13.020000
  O     12.780000    9.020000   13.420000
  H     12.460000    8.460000   14.130000
  H     12.730000    9.890000   13.770000
  O     16.680000   10.100000    9.860000
  H     17.180000    9.330000   10.170000
  H     17.050000   10.320000    8.990000
  O     10.530000   15.560000   10.150000
  H      9.810000   15.060000    9.830000
  H     10.230000   15.970000   10.960000
  O      7.230000   10.660000   12.640000
  H      7.930000   11.300000   12.490000
  H      6.680000   10.740000   11.880000
  O     15.970000    8.690000   13.780000
  H     15.140000    9.020000   13.570000
  H     15.850000    7.710000   13.790000
  O     12.700000   17.300000   15.050000
  H     12.380000   18.200000   15.030000
  H     12.150000   16.850000   15.740000
  O     10.500000    7.710000    6.320000
  H     10.090000    8.600000    6.160000
  H      9.870000    7.180000    6.820000
  O     15.330000    6.180000   12.480000
  H     14.830000    5.400000   12.920000
  H     14.760000    6.630000   11.860000
  O     10.030000    6.530000   10.760000
  H      9.570000    6.160000   10.010000
  H     10.520000    7.310000   10.430000
  O      8.410000   17.340000   13.820000
  H      8.040000   17.610000   14.690000
  H      7.680000   16.850000   13.270000
  O      6.470000   12.960000   15.140000
  H      5.790000   13.640000   14.940000
  H      5.980000   12.150000   14.960000
  O      9.020000   19.120000   11.870000
  H      8.190000   19.220000   11.330000
  H      8.770000   18.550000   12.600000
  O     11.900000   14.390000   14.930000
  H     11.550000   15.030000   14.330000
  H     11.100000   14.040000   15.300000
  Q     13.060000   10.360000    5.460000
  Q     14.140000    9.540000    6.360000
  Q     13.730000   10.220000    6.020000
  Q     12.510000    3.530000   15.150000
  Q     12.610000    2.120000   15.770000
  Q     12.390000    2.710000   15.170000
  Q      3.630000   16.360000   17.630000
  Q      3.360000   14.830000   17.910000
  Q      3.790000   15.560000   17.900000
  Q      7.190000   17.940000    5.720000
  Q      6.050000   16.820000    5.340000
  Q      6.400000   17.540000    5.740000
  Q      9.210000    2.350000   14.020000
  Q     10.650000    2.500000   13.470000
  Q      9.830000    2.310000   13.430000
  Q      1.450000    8.000000   12.210000
  Q      1.730000    7.920000   10.760000
  Q      1.920000    8.080000   11.550000
  Q     12.890000   20.320000    9.800000
  Q     13.880000   21.590000   10.260000
  Q     13.590000   20.870000    9.780000
  Q      1.050000   13.380000    8.930000
  Q      1.930000   13.000000   10.130000
  Q      1.660000   12.930000    9.330000
  Q     10.150000   19.620000   15.720000
  Q     11.100000   20.120000   14.510000
  Q     10.880000   19.710000   15.250000
  Q     15.620000    7.960000    4.100000
  Q     15.380000    6.430000    3.880000
  Q     15.440000    7.170000    4.330000
  Q     12.370000    0.020000    8.240000
  Q     10.970000   -0.180000    8.690000
  Q     11.540000    0.080000    8.150000
  Q     20.930000   13.190000   13.190000
  Q     20.660000   14.540000   12.440000
  Q     20.510000   13.720000   12.670000
  Q     19.090000    8.380000    8.030000
  Q     17.560000    8.380000    7.900000
  Q     18.340000    8.030000    7.920000
  Q      9.730000    8.290000   21.220000
  Q     10.800000    7.520000   22.070000
  Q     10.510000    8.010000   21.400000
  Q      5.950000   14.330000    4.150000
  Q      4.540000   14.780000    4.820000
  Q      5.340000   14.860000    4.450000
  Q     11.710000    6.660000   15.590000
  Q     10.560000    7.010000   14.630000
  Q     11.080000    7.150000   15.250000
  Q      3.020000    6.810000   12.490000
  Q      3.890000    6.490000   13.660000
  Q      3.590000    6.350000   12.880000
  Q      2.940000   13.260000    5.960000
  Q      3.970000   13.740000    7.080000
  Q      3.580000   13.730000    6.320000
  Q     11.020000    9.650000    2.470000
  Q     12.040000    9.040000    3.340000
  Q     11.630000    9.690000    3.020000
  Q     12.700000    3.380000   10.620000
  Q     13.780000    2.540000   11.450000
  Q     13.110000    2.690000   10.910000
  Q     15.990000    8.390000   17.840000
  Q     16.210000    9.770000   17.280000
  Q     16.330000    8.940000   17.320000
  Q     17.930000    4.350000   13.920000
  Q     16.650000    3.820000   14.470000
  Q     17.450000    4.020000   14.490000
  Q     10.380000   17.720000    7.300000
  Q     10.770000   17.100000    8.760000
  Q     10.770000   17.690000    8.110000
  Q      6.330000    4.840000    8.280000
  Q      5.070000    4.190000    8.640000
  Q      5.850000    4.180000    8.340000
  Q     14.270000    6.200000   -0.170000
  Q     14.570000    7.560000    0.680000
  Q     14.450000    6.700000    0.540000
  Q      5.340000   20.550000   12.810000
  Q      5.500000   21.300000   11.450000
  Q      5.200000   20.690000   11.980000
  Q     12.720000   21.430000   13.220000
  Q     13.980000   21.330000   14.060000
  Q     13.220000   21.080000   13.790000
  Q      5.170000    6.500000   10.660000
  Q      6.580000    5.790000   10.760000
  Q      6.000000    6.430000   10.660000
  Q     17.240000   14.350000    5.540000
  Q     18.110000   13.320000    5.010000
  Q     17.810000   14.090000    5.020000
  Q     12.150000    2.740000    7.960000
  Q     11.820000    4.280000    8.180000
  Q     11.660000    3.430000    8.100000
  Q     18.850000    8.790000   12.070000
  Q     17.510000    9.380000   12.730000
  Q     18.320000    9.390000   12.440000
  Q      5.770000    9.930000   15.300000
  Q      6.070000   10.650000   13.920000
  Q      5.560000   10.310000   14.560000
  Q      7.050000    4.930000   14.810000
  Q      6.640000    6.100000   13.780000
  Q      6.970000    5.340000   14.030000
  Q      9.380000    9.690000    4.380000
  Q     10.420000   10.590000    5.230000
  Q      9.680000   10.150000    5.070000
  Q      7.660000    8.540000    8.490000
  Q      6.630000    7.780000    9.170000
  Q      6.880000    8.400000    8.750000
  Q     16.950000   18.690000   14.410000
  Q     18.000000   19.510000   15.020000
  Q     17.280000   19.410000   14.620000
  Q      8.040000   15.510000   19.130000
  Q      9.350000   14.860000   19.730000
  Q      8.710000   14.980000   19.180000
  Q      6.200000    7.700000   12.110000
  Q      6.880000    8.820000   12.990000
  Q      6.500000    8.070000   12.810000
  Q     15.700000   13.980000    6.940000
  Q     15.660000   15.360000    7.460000
  Q     15.900000   14.800000    6.940000
  Q     13.910000   19.540000    7.650000
  Q     12.670000   18.450000    7.420000
  Q     13.390000   18.940000    7.260000
  Q     16.120000   12.910000    4.170000
  Q     15.530000   12.000000    5.300000
  Q     15.740000   12.220000    4.510000
  Q      5.330000    7.570000   14.690000
  Q      4.100000    8.100000   15.470000
  Q      4.540000    7.520000   15.030000
  Q      6.720000   11.380000    4.740000
  Q      7.920000   10.590000    5.380000
  Q      7.080000   10.770000    5.200000
  Q      3.850000    9.920000   13.540000
  Q      3.000000    9.360000   12.290000
  Q      3.390000    9.960000   12.780000
  Q      6.670000   17.780000   11.090000
  Q      6.170000   19.290000   10.810000
  Q      6.590000   18.540000   10.690000
  Q      8.460000    3.480000    5.120000
  Q      8.600000    2.620000    3.970000
  Q      8.430000    3.380000    4.330000
  Q     14.920000    7.630000    7.800000
  Q     15.600000    7.620000    6.440000
  Q     15.360000    7.960000    7.170000
  Q     10.120000   15.470000   16.360000
  Q      9.740000   15.700000   17.790000
  Q     10.030000   15.920000   17.030000
  Q      6.240000   17.020000    7.590000
  Q      6.390000   17.530000    9.030000
  Q      6.300000   16.930000    8.430000
  Q     11.640000    4.200000    3.900000
  Q     12.220000    2.990000    4.710000
  Q     12.240000    3.680000    4.220000
  Q     11.980000    7.650000    5.350000
  Q     13.440000    7.520000    4.850000
  Q     12.600000    7.640000    4.780000
  Q      3.640000    9.850000   18.820000
  Q      2.520000    9.020000   18.480000
  Q      2.970000    9.420000   19.000000
  Q     19.640000   14.110000    9.210000
  Q     18.900000   13.050000   10.250000
  Q     19.330000   13.310000    9.540000
  Q     11.060000   13.040000    1.170000
  Q     10.580000   13.880000    2.250000
  Q     10.590000   13.200000    1.810000
  Q      4.280000   11.740000   12.690000
  Q      5.340000   12.770000   12.550000
  Q      4.590000   12.490000   12.720000
  Q      7.030000   11.700000    7.140000
  Q      7.430000   11.540000    8.630000
  Q      7.530000   11.830000    7.840000
  Q      6.620000    2.250000   11.750000
  Q      5.060000    2.270000   12.000000
  Q      5.850000    1.930000   11.940000
  Q     13.290000   20.240000   16.040000
  Q     14.440000   19.960000   17.060000
  Q     13.680000   20.220000   16.810000
  Q      5.940000    8.630000    1.610000
  Q      5.250000    7.430000    2.330000
  Q      5.650000    7.840000    1.670000
  Q      1.700000   12.810000   17.720000
  Q      1.740000   13.810000   18.930000
  Q      1.950000   13.490000   18.170000
  Q     16.030000    7.300000   15.970000
  Q     16.710000    5.910000   16.010000
  Q     16.050000    6.460000   16.050000
  Q      7.220000    6.890000    2.150000
  Q      8.030000    5.660000    1.860000
  Q      7.830000    6.340000    2.320000
  Q     20.120000    6.390000    5.130000
  Q     20.540000    6.790000    6.590000
  Q     20.340000    6.270000    5.950000
  Q      8.160000   13.990000    7.860000
  Q      7.530000   15.330000    8.340000
  Q      8.100000   14.680000    8.380000
  Q     19.440000    6.730000   13.390000
  Q     19.350000    8.150000   13.900000
  Q     19.630000    7.350000   13.910000
  Q     11.770000    8.640000   18.360000
  Q     12.050000    8.250000   19.800000
  Q     12.260000    8.510000   19.010000
  Q     10.480000    6.240000    4.270000
  Q      9.470000    5.210000    3.620000
  Q     10.250000    5.600000    3.790000
  Q     17.010000   13.200000   15.600000
  Q     16.950000   14.200000   16.690000
  Q     17.300000   13.610000   16.250000
  Q      9.840000    2.520000   11.240000
  Q     10.360000    2.900000    9.800000
  Q      9.810000    2.650000   10.370000
  Q     12.020000    0.940000   11.330000
  Q     11.410000   -0.270000   10.840000
  Q     11.740000    0.150000   11.410000
  Q      9.030000    6.600000   19.930000
  Q      7.600000    7.170000   20.070000
  Q      8.380000    7.200000   19.790000
  Q     14.590000   10.380000   20.690000
  Q     13.450000   10.600000   19.720000
  Q     14.260000   10.560000   19.960000
  Q     13.540000   15.060000   16.430000
  Q     12.840000   15.790000   17.550000
  Q     13.260000   15.160000   17.220000
  Q     12.810000   12.760000   20.990000
  Q     13.080000   12.480000   22.450000
  Q     12.660000   12.830000   21.840000
  Q      4.660000   16.330000   15.410000
  Q      3.940000   15.230000   14.540000
  Q      4.600000   15.630000   14.910000
  Q      5.750000    1.460000    6.090000
  Q      5.650000    2.910000    6.420000
  Q      5.610000    2.260000    5.910000
  Q      7.900000    5.910000    7.210000
  Q      8.720000    4.900000    7.980000
  Q      8.350000    5.630000    7.860000
  Q      1.790000    7.390000    7.970000
  Q      2.020000    8.670000    8.710000
  Q      1.880000    7.840000    8.660000
  Q     13.570000   17.660000   18.850000
  Q     13.010000   18.500000   17.790000
  Q     13.050000   17.820000   18.230000
  Q      5.690000    9.810000   18.350000
  Q      5.630000   11.330000   18.450000
  Q      5.440000   10.540000   18.660000
  Q      8.300000    4.040000   11.340000
  Q      7.070000    4.280000   12.170000
  Q      7.470000    4.150000   11.460000
  Q     17.280000   17.730000    5.990000
  Q     16.370000   18.330000    5.100000
  Q     16.880000   18.390000    5.690000
  Q      2.790000   10.760000    8.450000
  Q      3.270000    9.600000    7.340000
  Q      2.740000   10.130000    7.800000
  Q     18.590000    5.180000   11.370000
  Q     17.290000    5.500000   12.160000
  Q     18.130000    5.450000   12.040000
  Q      9.920000   22.100000   13.050000
  Q      9.440000   20.570000   12.940000
  Q      9.640000   21.360000   13.330000
  Q      6.430000   17.080000   19.580000
  Q      5.770000   16.030000   18.570000
  Q      6.200000   16.280000   19.310000
  Q      7.970000    2.780000    7.710000
  Q      9.540000    2.760000    7.290000
  Q      8.710000    3.030000    7.290000
  Q      5.460000    9.550000    6.030000
  Q      5.240000    8.760000    7.210000
  Q      4.990000    9.100000    6.520000
  Q     14.080000    4.230000    5.560000
  Q     15.530000    4.360000    5.850000
  Q     14.750000    4.070000    6.010000
  Q     18.700000   10.000000    2.040000
  Q     19.260000   10.260000    3.460000
  Q     18.990000    9.780000    2.790000
  Q      2.930000   15.430000    7.300000
  Q      2.580000   16.930000    7.740000
  Q      2.460000   16.140000    7.480000
  Q      1.970000   10.160000   16.520000
  Q      1.620000    8.830000   15.860000
  Q      2.140000    9.380000   16.220000
  Q     18.090000    6.000000    6.270000
  Q     17.230000    6.530000    5.110000
  Q     17.540000    5.950000    5.620000
  Q      8.720000   20.950000   15.200000
  Q      7.210000   20.740000   15.560000
  Q      8.060000   20.690000   15.690000
  Q     11.750000   12.510000   18.840000
  Q     12.650000   13.670000   18.580000
  Q     12.440000   12.950000   18.960000
  Q      2.640000   16.670000   10.540000
  Q      2.600000   18.170000    9.760000
  Q      2.380000   17.530000   10.340000
  Q     11.500000   14.470000   21.030000
  Q     11.640000   15.970000   21.100000
  Q     11.240000   15.230000   20.910000
  Q      7.030000   13.750000   10.120000
  Q      5.660000   13.350000   10.410000
  Q      6.440000   13.530000   10.640000
  Q     15.670000    4.360000    8.240000
  Q     16.350000    3.450000    9.250000
  Q     15.900000    4.130000    8.980000
  Q      7.300000   13.220000    0.420000
  Q      8.710000   13.290000    1.030000
  Q      7.870000   13.370000    1.000000
  Q     11.560000    1.020000    6.270000
  Q     12.210000    0.740000    4.910000
  Q     11.650000    1.100000    5.420000
  Q      8.010000    1.860000    9.610000
  Q      6.640000    2.360000    9.110000
  Q      7.310000    1.820000    9.190000
  Q     13.270000    5.100000   16.890000
  Q     14.140000    5.790000   15.840000
  Q     13.550000    5.240000   16.140000
  Q     12.680000    4.980000   19.390000
  Q     12.900000    6.470000   18.900000
  Q     13.000000    5.590000   18.920000
  Q     15.020000    6.640000   18.900000
  Q     14.360000    8.040000   19.230000
  Q     15.000000    7.460000   19.190000
  Q      1.910000   11.360000   12.350000
  Q      0.730000   11.820000   11.490000
  Q      1.250000   11.840000   12.160000
  Q     11.290000    6.380000    1.930000
  Q     12.640000    6.420000    1.200000
  Q     11.810000    6.290000    1.290000
  Q      9.870000   21.970000    5.200000
  Q      9.530000   21.310000    6.600000
  Q      9.440000   21.470000    5.750000
  Q      2.950000    7.480000    5.110000
  Q      1.490000    7.830000    5.320000
  Q      2.190000    7.430000    5.530000
  Q      9.910000   18.270000    5.380000
  Q      9.620000   16.700000    5.080000
  Q      9.530000   17.490000    5.500000
  Q     12.490000   19.570000    5.400000
  Q     11.390000   20.150000    4.550000
  Q     11.800000   19.530000    4.960000
  Q     18.150000    2.630000    5.410000
  Q     18.070000    4.140000    4.850000
  Q     18.230000    3.280000    4.830000
  Q     18.890000   11.100000    6.000000
  Q     19.760000   12.060000    5.330000
  Q     19.050000   11.620000    5.370000
  Q     12.980000    5.950000    9.760000
  Q     11.550000    5.690000   10.360000
  Q     12.290000    5.500000    9.970000
  Q     12.250000   17.990000    3.890000
  Q     12.660000   16.500000    4.040000
  Q     12.510000   17.210000    3.590000
  Q     20.300000    7.460000   10.710000
  Q     20.690000    9.040000   10.700000
  Q     20.440000    8.260000   11.020000
  Q     20.030000   16.870000   15.050000
  Q     19.310000   15.570000   15.310000
  Q     19.610000   16.340000   15.500000
  Q      6.000000   17.900000   15.980000
  Q      4.940000   18.790000   16.790000
  Q      5.250000   18.340000   16.120000
  Q      6.890000    4.000000   17.500000
  Q      8.220000    4.150000   16.750000
  Q      7.380000    4.170000   16.850000
  Q     20.810000   13.490000   16.760000
  Q     19.240000   13.210000   17.000000
  Q     20.110000   13.210000   17.170000
  Q     14.030000    3.580000   14.020000
  Q     14.880000    2.430000   13.860000
  Q     14.720000    3.240000   13.810000
  Q      2.950000    4.900000    9.130000
  Q      3.400000    3.600000    9.730000
  Q      3.440000    4.430000    9.600000
  Q     17.320000   16.280000   12.610000
  Q     16.980000   16.700000   14.110000
  Q     17.370000   16.740000   13.320000
  Q     10.330000   19.530000   10.750000
  Q     10.590000   19.470000    9.240000
  Q     10.610000   19.820000   10.000000
  Q     13.330000   13.210000    7.230000
  Q     14.020000   12.020000    6.690000
  Q     13.980000   12.820000    6.930000
  Q     13.740000    0.450000    3.730000
  Q     13.450000    1.980000    3.470000
  Q     13.500000    1.160000    3.290000
  Q     15.730000   16.820000   16.210000
  Q     14.810000   17.160000   15.180000
  Q     15.530000   16.930000   15.410000
  Q     14.650000    5.620000    2.130000
  Q     14.040000    4.510000    3.180000
  Q     14.580000    5.100000    2.810000
  Q     15.920000   10.190000    3.660000
  Q     17.140000    9.550000    3.100000
  Q     16.340000    9.600000    3.250000
  Q     11.320000   12.510000    3.960000
  Q     10.860000   13.160000    5.240000
  Q     11.420000   12.710000    4.770000
  Q      2.820000    5.540000   16.970000
  Q      3.900000    6.130000   16.090000
  Q      3.600000    5.790000   16.790000
  Q      4.830000    9.990000   10.850000
  Q      5.540000   10.060000    9.440000
  Q      5.160000   10.360000   10.140000
  Q     21.730000    8.450000    7.910000
  Q     21.300000    8.920000    6.490000
  Q     21.190000    8.630000    7.300000
  Q     10.610000    4.460000   17.720000
  Q     10.820000    3.540000   16.480000
  Q     10.480000    4.180000   16.910000
  Q      8.930000    5.460000   13.380000
  Q      9.660000    6.080000   12.360000
  Q      9.630000    5.680000   13.050000
  Q      7.660000    8.910000   16.940000
  Q      6.500000    7.930000   17.020000
  Q      6.840000    8.690000   16.950000
  Q     20.870000   11.810000   10.000000
  Q     22.380000   11.470000    9.650000
  Q     21.590000   11.340000    9.960000
  Q     11.260000   18.690000   18.410000
  Q     11.550000   20.170000   17.910000
  Q     11.240000   19.580000   18.450000
  Q      5.830000   16.040000   13.100000
  Q      6.440000   15.360000   11.950000
  Q      6.310000   16.010000   12.420000
  Q      6.170000    3.210000    2.860000
  Q      5.690000    2.980000    1.420000
  Q      6.270000    2.980000    2.030000
  Q     16.210000   15.970000   18.400000
  Q     14.990000   15.170000   17.930000
  Q     15.780000   15.480000   17.900000
  Q      9.910000    8.210000   16.600000
  Q      9.320000    8.140000   18.050000
  Q      9.590000    8.510000   17.330000
  Q     17.230000   14.680000   10.830000
  Q     18.000000   15.550000    9.950000
  Q     17.410000   15.380000   10.500000
  Q     17.770000   11.590000   11.520000
  Q     18.470000   12.720000   12.340000
  Q     17.880000   12.380000   11.810000
  Q      9.680000   15.240000    6.590000
  Q     10.960000   14.600000    6.950000
  Q     10.260000   14.720000    6.470000
  Q     13.120000   11.050000    2.750000
  Q     14.350000   12.000000    2.880000
  Q     13.700000   11.640000    2.500000
  Q     16.480000   12.310000   17.830000
  Q     15.530000   11.220000   18.590000
  Q     16.240000   11.530000   18.140000
  Q      7.130000    5.800000    4.700000
  Q      6.150000    6.660000    5.520000
  Q      6.720000    6.070000    5.410000
  Q      9.740000    3.850000    0.540000
  Q     11.140000    4.370000    0.790000
  Q     10.590000    3.810000    0.500000
  Q     19.120000   11.720000    8.190000
  Q     19.930000   10.390000    8.200000
  Q     19.290000   10.890000    8.020000
  Q     16.180000    3.870000   17.270000
  Q     14.910000    3.910000   16.410000
  Q     15.500000    3.530000   16.930000
  Q     10.720000   16.270000    3.010000
  Q      9.360000   15.970000    2.400000
  Q      9.930000   15.990000    3.020000
  Q     15.680000   -0.020000   11.230000
  Q     15.990000    1.280000   10.590000
  Q     15.530000    0.780000   11.060000
  Q      1.610000   15.220000   11.610000
  Q      3.000000   14.620000   12.010000
  Q      2.400000   14.910000   11.510000
  Q     12.750000    4.880000   12.050000
  Q     11.680000    5.020000   13.130000
  Q     12.450000    4.930000   12.820000
  Q     16.870000   19.520000    7.390000
  Q     16.470000   19.280000    8.900000
  Q     16.790000   19.710000    8.220000
  Q      4.590000   15.720000   22.320000
  Q      5.230000   15.570000   20.920000
  Q      4.790000   15.300000   21.580000
  Q     15.600000   17.630000    2.940000
  Q     14.170000   17.700000    3.550000
  Q     14.980000   17.970000    3.400000
  Q      3.630000    4.190000   12.290000
  Q      2.820000    2.810000   11.900000
  Q      3.380000    3.330000   12.320000
  Q      1.430000   14.010000   14.740000
  Q      1.790000   13.640000   13.430000
  Q      1.880000   14.110000   14.070000
  Q     13.800000    2.560000    8.910000
  Q     14.120000    2.810000    7.470000
  Q     13.890000    2.350000    8.120000
  Q      5.100000    4.000000    4.610000
  Q      4.130000    3.640000    3.550000
  Q      4.670000    4.140000    3.930000
  Q      8.280000    9.330000    1.960000
  Q      9.030000    8.100000    2.130000
  Q      8.970000    8.910000    2.100000
  Q     20.070000   16.420000    9.420000
  Q     19.320000   16.040000    8.050000
  Q     19.680000   15.900000    8.850000
  Q     13.860000   14.780000    5.330000
  Q     12.580000   14.270000    5.010000
  Q     13.090000   14.890000    5.130000
  Q     15.010000    9.470000    1.390000
  Q     15.920000    8.700000    0.440000
  Q     15.260000    9.210000    0.650000
  Q      5.480000   12.680000    3.040000
  Q      6.980000   13.000000    2.660000
  Q      6.340000   12.770000    3.160000
  Q      6.750000   11.030000    2.400000
  Q      6.610000   11.040000    0.930000
  Q      6.750000   10.670000    1.650000
  Q     14.820000   22.430000    7.530000
  Q     15.780000   21.300000    7.810000
  Q     15.370000   21.860000    7.340000
  Q     21.090000    5.500000   10.360000
  Q     20.140000    5.190000    9.160000
  Q     20.360000    5.450000    9.940000
  Q      6.920000    0.450000    7.790000
  Q      7.560000    0.320000    6.300000
  Q      6.960000    0.170000    6.960000
  Q     18.880000   10.860000   13.300000
  Q     18.380000   11.450000   14.660000
  Q     18.920000   11.350000   14.010000
  Q      4.960000   15.190000    8.970000
  Q      3.500000   14.320000    9.350000
  Q      4.340000   14.500000    9.090000
  Q      6.510000   12.900000   17.050000
  Q      6.740000   13.460000   18.460000
  Q      6.600000   12.870000   17.870000
  Q     14.890000   17.160000    9.180000
  Q     14.100000   17.360000    8.000000
  Q     14.390000   16.890000    8.580000
  Q      8.790000   17.230000   16.720000
  Q      8.130000   18.650000   16.800000
  Q      8.170000   17.810000   16.630000
  Q     16.330000   19.830000   12.960000
  Q     14.890000   19.970000   12.710000
  Q     15.650000   19.880000   12.480000
  Q      3.600000    7.260000    3.050000
  Q      4.390000    6.090000    3.670000
  Q      4.140000    6.890000    3.630000
  Q      5.400000   13.120000   21.580000
  Q      5.750000   11.840000   20.760000
  Q      5.830000   12.430000   21.360000
  Q     16.380000   17.330000   10.330000
  Q     15.810000   18.610000   11.120000
  Q     15.920000   18.070000   10.460000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.163378   23.697166   22.979070
   1 H     1.0000    0     1.008   19.974405   25.700275   22.846789
   2 H     1.0000    0     1.008   21.769645   23.470399   24.339673
   3 C     6.0000    0    12.011   20.768090   22.846789   20.333453
   4 H     1.0000    0     1.008   19.086234   23.281426   19.199618
   5 H     1.0000    0     1.008   22.582227   23.829447   19.728741
   6 C     6.0000    0    12.011   21.108241   19.974405   20.220070
   7 H     1.0000    0     1.008   19.331898   19.180720   20.881474
   8 H     1.0000    0     1.008   22.298768   19.124028   21.542878
   9 C     6.0000    0    12.011   21.561775   18.840570   17.612248
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  22 O     8.0000    0    15.999   24.906590   22.563330   26.682933
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  28 O     8.0000    0    15.999   27.041981   22.147590   21.372803
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 478 Q     0.6645    0     0.000   41.063749   15.968186   14.947734
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 481 Q     0.6645    0     0.000   20.049994    8.428179   33.485947
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 487 Q     0.6645    0     0.000   14.475302   16.837460   32.011961
 488 Q     0.6645    0     0.000   12.283220   14.985528   32.163139
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 494 Q     0.6645    0     0.000   21.826337   38.115776   33.844995
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 497 Q     0.6645    0     0.000   12.169836   29.026193   22.582227
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 502 Q     0.6645    0     0.000   30.632461   30.178926   34.770961
 503 Q     0.6645    0     0.000   28.326995   28.667145   33.882790
 504 Q    -1.3290    0     0.000   29.819878   29.252961   33.826098
 505 Q     0.6645    0     0.000   18.727186   15.514652   31.369454
 506 Q     0.6645    0     0.000   17.612248   15.382371   34.109557
 507 Q    -1.3290    0     0.000   18.122474   16.081569   32.748954
 508 Q     0.6645    0     0.000   32.559981   27.741180   20.465734
 509 Q     0.6645    0     0.000   34.015070   29.385241   18.802775
 510 Q    -1.3290    0     0.000   32.900132   29.063988   19.842124
 511 Q     0.6645    0     0.000   33.580433   21.901926   21.769645
 512 Q     0.6645    0     0.000   34.903242   24.037316   23.319220
 513 Q    -1.3290    0     0.000   33.788303   23.394810   22.317666
 514 Q     0.6645    0     0.000   18.292549   28.799426   12.453295
 515 Q     0.6645    0     0.000   20.711398   27.590002   13.133597
 516 Q    -1.3290    0     0.000   19.388590   27.816769   12.226528
 517 Q     0.6645    0     0.000   24.793207   20.881474    5.196747
 518 Q     0.6645    0     0.000   27.117570   22.676714    5.442411
 519 Q    -1.3290    0     0.000   25.889248   21.996412    4.724315
 520 Q     0.6645    0     0.000   31.142687   23.262529   33.693817
 521 Q     0.6645    0     0.000   29.347447   21.202727   35.130009
 522 Q    -1.3290    0     0.000   30.689152   21.788542   34.279632
 523 Q     0.6645    0     0.000   13.473747   10.960412    8.881713
 524 Q     0.6645    0     0.000   11.621816   12.585576   10.431288
 525 Q    -1.3290    0     0.000   12.698960   11.470638   10.223418
 526 Q     0.6645    0     0.000   18.405933    7.275446    1.020452
 527 Q     0.6645    0     0.000   21.051549    8.258103    1.492884
 528 Q    -1.3290    0     0.000   20.012200    7.199857    0.944863
 529 Q     0.6645    0     0.000   36.131564   22.147590   15.476857
 530 Q     0.6645    0     0.000   37.662242   19.634255   15.495754
 531 Q    -1.3290    0     0.000   36.452817   20.579118   15.155604
 532 Q     0.6645    0     0.000   30.575769    7.313240   32.635570
 533 Q     0.6645    0     0.000   28.175817    7.388829   31.010406
 534 Q    -1.3290    0     0.000   29.290755    6.670733   31.993063
 535 Q     0.6645    0     0.000   20.257864   30.745844    5.688076
 536 Q     0.6645    0     0.000   17.687837   30.178926    4.535343
 537 Q    -1.3290    0     0.000   18.764981   30.216721    5.706973
 538 Q     0.6645    0     0.000   29.630906   -0.037795   21.221624
 539 Q     0.6645    0     0.000   30.216721    2.418849   20.012200
 540 Q    -1.3290    0     0.000   29.347447    1.473986   20.900371
 541 Q     0.6645    0     0.000    3.042459   28.761632   21.939720
 542 Q     0.6645    0     0.000    5.669178   27.627796   22.695611
 543 Q    -1.3290    0     0.000    4.535343   28.175817   21.750748
 544 Q     0.6645    0     0.000   24.094008    9.221864   22.771200
 545 Q     0.6645    0     0.000   22.072001    9.486425   24.812104
 546 Q    -1.3290    0     0.000   23.527090    9.316350   24.226289
 547 Q     0.6645    0     0.000   31.879680   36.887454   13.965076
 548 Q     0.6645    0     0.000   31.123789   36.433920   16.818563
 549 Q    -1.3290    0     0.000   31.728502   37.246502   15.533549
 550 Q     0.6645    0     0.000    8.673843   29.706495   42.178687
 551 Q     0.6645    0     0.000    9.883268   29.423036   39.533071
 552 Q    -1.3290    0     0.000    9.051788   28.912810   40.780290
 553 Q     0.6645    0     0.000   29.479728   33.315872    5.555795
 554 Q     0.6645    0     0.000   26.777419   33.448153    6.708528
 555 Q    -1.3290    0     0.000   28.308097   33.958379    6.425069
 556 Q     0.6645    0     0.000    6.859706    7.917953   23.224734
 557 Q     0.6645    0     0.000    5.329028    5.310130   22.487741
 558 Q    -1.3290    0     0.000    6.387274    6.292788   23.281426
 559 Q     0.6645    0     0.000    2.702308   26.475063   27.854563
 560 Q     0.6645    0     0.000    3.382610   25.775864   25.379022
 561 Q    -1.3290    0     0.000    3.552685   26.664036   26.588447
 562 Q     0.6645    0     0.000   26.078221    4.837699   16.837460
 563 Q     0.6645    0     0.000   26.682933    5.310130   14.116254
 564 Q    -1.3290    0     0.000   26.248296    4.440856   15.344576
 565 Q     0.6645    0     0.000    9.637603    7.558905    8.711637
 566 Q     0.6645    0     0.000    7.804569    6.878603    6.708528
 567 Q    -1.3290    0     0.000    8.825021    7.823466    7.426624
 568 Q     0.6645    0     0.000   15.646932   17.631145    3.703863
 569 Q     0.6645    0     0.000   17.064227   15.306782    4.025117
 570 Q    -1.3290    0     0.000   16.950843   16.837460    3.968425
 571 Q     0.6645    0     0.000   37.926804   31.029303   17.801220
 572 Q     0.6645    0     0.000   36.509509   30.311207   15.212295
 573 Q    -1.3290    0     0.000   37.189810   30.046646   16.724076
 574 Q     0.6645    0     0.000   26.191604   27.930152   10.072240
 575 Q     0.6645    0     0.000   23.772755   26.966392    9.467528
 576 Q    -1.3290    0     0.000   24.736515   28.138022    9.694295
 577 Q     0.6645    0     0.000   28.364789   17.895706    2.626719
 578 Q     0.6645    0     0.000   30.084440   16.440617    0.831479
 579 Q    -1.3290    0     0.000   28.837221   17.404378    1.228322
 580 Q     0.6645    0     0.000   10.355699   23.961727    5.744767
 581 Q     0.6645    0     0.000   13.190288   24.566440    5.026672
 582 Q    -1.3290    0     0.000   11.980864   24.131803    5.971535
 583 Q     0.6645    0     0.000   12.755651   20.843679    4.535343
 584 Q     0.6645    0     0.000   12.491090   20.862577    1.757445
 585 Q    -1.3290    0     0.000   12.755651   20.163378    3.118048
 586 Q     0.6645    0     0.000   28.005741   42.386557   14.229638
 587 Q     0.6645    0     0.000   29.819878   40.251167   14.758761
 588 Q    -1.3290    0     0.000   29.045091   41.309413   13.870590
 589 Q     0.6645    0     0.000   39.854324   10.393494   19.577563
 590 Q     0.6645    0     0.000   38.059084    9.807679   17.309891
 591 Q    -1.3290    0     0.000   38.474824   10.299007   18.783878
 592 Q     0.6645    0     0.000   13.076905    0.850377   14.720967
 593 Q     0.6645    0     0.000   14.286330    0.604712   11.905275
 594 Q    -1.3290    0     0.000   13.152494    0.321253   13.152494
 595 Q     0.6645    0     0.000   35.678029   20.522426   25.133358
 596 Q     0.6645    0     0.000   34.733166   21.637364   27.703385
 597 Q    -1.3290    0     0.000   35.753618   21.448392   26.475063
 598 Q     0.6645    0     0.000    9.373042   28.704940   16.950843
 599 Q     0.6645    0     0.000    6.614041   27.060878   17.668939
 600 Q    -1.3290    0     0.000    8.201411   27.401029   17.177611
 601 Q     0.6645    0     0.000   12.302117   24.377467   32.219831
 602 Q     0.6645    0     0.000   12.736754   25.435714   34.884344
 603 Q    -1.3290    0     0.000   12.472192   24.320775   33.769406
 604 Q     0.6645    0     0.000   28.138022   32.427700   17.347686
 605 Q     0.6645    0     0.000   26.645138   32.805646   15.117809
 606 Q    -1.3290    0     0.000   27.193159   31.917474   16.213850
 607 Q     0.6645    0     0.000   16.610693   32.559981   31.596221
 608 Q     0.6645    0     0.000   15.363473   35.243392   31.747399
 609 Q    -1.3290    0     0.000   15.439063   33.656022   31.426146
 610 Q     0.6645    0     0.000   30.859228   37.473269   24.490851
 611 Q     0.6645    0     0.000   28.138022   37.737831   24.018419
 612 Q    -1.3290    0     0.000   29.574214   37.567756   23.583782
 613 Q     0.6645    0     0.000    6.803014   13.719412    5.763665
 614 Q     0.6645    0     0.000    8.295898   11.508432    6.935295
 615 Q    -1.3290    0     0.000    7.823466   13.020213    6.859706
 616 Q     0.6645    0     0.000   10.204521   24.793207   40.780290
 617 Q     0.6645    0     0.000   10.865925   22.374357   39.230715
 618 Q    -1.3290    0     0.000   11.017103   23.489296   40.364550
 619 Q     0.6645    0     0.000   30.953714   32.748954   19.520871
 620 Q     0.6645    0     0.000   29.876570   35.167803   21.013755
 621 Q    -1.3290    0     0.000   30.084440   34.147351   19.766535

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.067005154627     0.00000000     0.00000000
 H      1   2   0     1.120401713672   102.68916675     0.00000000
 C      1   2   3     1.504958471188   104.82973261   240.75817645
 H      4   1   2     1.097724920005   105.86794505   294.79622470
 H      4   1   2     1.137717012266   107.72211190    59.21158845
 C      4   1   2     1.531796331109   110.98557137   179.78605366
 H      7   4   1     1.087428158547   105.60911726    58.92927343
 H      7   4   1     1.043743263451   118.19531748   310.63024266
 C      7   4   1     1.523811011904   116.40402143   176.19607241
 H     10   7   4     1.063484837692   115.43480792   101.55172668
 H     10   7   4     1.070513895286   104.65841184   334.91657634
 O     10   7   4     1.461266573901   114.75489717   216.73911709
 H     13  10   7     0.954463199919   109.28795481   183.97959569
 O      1   2   3     1.396710420953   111.44233713   113.91580061
 H     15   1   2     1.016366075782   106.14758891   296.21834061
 O      2   1   3     2.694253143266   153.09896576   329.54810130
 H     17   2   1     0.971750996912   140.01995378    69.52455884
 H     17   2   1     0.981325634028   124.60409113   253.38391118
 O      9   7   4     2.841742423233   132.79851125   246.62939697
 H     20   9   7     0.966953980291    44.43731220   192.83926472
 H     20   9   7     0.924932429964    75.81957898    65.37899108
 O      3   1   2     2.126875642815   172.28772008   205.74782544
 H     23   3   1     0.960572745814   144.83687714    92.77419673
 H     23   3   1     0.975397354928    76.27533269   184.46542353
 O     16  15   1     1.786085104355   171.52638524    72.96882939
 H     26  16  15     0.991160935469   107.88256189   162.11441789
 H     26  16  15     1.000699755171    86.06999252    61.49611100
 O     22  20   9     2.123063823817   148.80728118    47.24327200
 H     29  22  20     0.929946235005   116.67705822   213.88315850
 H     29  22  20     1.011236866417   116.61184600   352.50444006
 O      6   4   1     2.884805019408   131.26780088   248.50188978
 H     32   6   4     1.003045362882   114.84096033   157.85872701
 H     32   6   4     0.968968523741    66.41990051    62.93603290
 O     20   9   7     2.599019045717   118.53114904   305.75933212
 H     35  20   9     0.987420882907    22.97800551   131.27921521
 H     35  20   9     0.966126285741   120.97735880   196.83021493
 O     27  26  16     2.319159330447   154.36503662   135.61117094
 H     38  27  26     0.972985097522    91.72433321    98.74944277
 H     38  27  26     0.941116358374   106.05993174   206.53891854
 O     24  23   3     1.941262475813   163.06904920   294.27441386
 H     41  24  23     0.920054346221    91.28648805   292.40712401
 H     41  24  23     0.961925153013   100.92164771    35.47028714
 O     21  20   9     1.778116981528   164.17596551   211.98058450
 H     44  21  20     0.959218431850   139.26519440   279.72633018
 H     44  21  20     0.939095309327   115.48568384    86.42979722
 O     22  20   9     2.484994969814   118.11700177   191.55945182
 H     47  22  20     0.969020123630    99.97713080   338.74310704
 H     47  22  20     0.970669871790   139.61781589   107.80812004
 O     34  32   6     1.759033825712   165.42531195   235.84140045
 H     50  34  32     0.933166651783   101.85440334    51.84564697
 H     50  34  32     0.956138065344   148.81846059   205.46089171
 O     15   1   2     2.662104430709   151.91589066   100.25023018
 H     53  15   1     0.960260381355    17.49995797   307.91784085
 H     53  15   1     0.941541289589   120.26323144   331.77112224
 O     42  41  24     2.333602365443   158.46037632    97.24483426
 H     56  42  41     0.917551088496    72.96435157   287.73093700
 H     56  42  41     0.987370244640   168.42869247   209.05669971
 O     18  17   2     2.203769497928   141.70817978   277.13482031
 H     59  18  17     0.955405673000    91.31175772   232.70257350
 H     59  18  17     0.990504921744    95.67890874   337.78326374
 O     14  13  10     2.089066777296   149.98848454   240.84299818
 H     62  14  13     0.992874614440    88.99998498    58.97328016
 H     62  14  13     0.963223753860    81.65047906   310.75223695
 O     58  56  57     2.080240370726   138.93843151    62.49938498
 H     65  58  56     1.025670512397   114.26983273   211.88299533
 H     65  58  56     0.954882191686   102.20967093   330.94864509
 O     13  10   7     2.810284683088   134.71485801   332.37528167
 H     68  13  10     0.954463199919    87.68815753   170.04012458
 H     68  13  10     0.978468190592    19.96600801   331.39204954
 O     19  17   2     1.772032731075   168.74529287    19.22386111
 H     71  19  17     0.983209031692   132.68017690    97.51379064
 H     71  19  17     1.037063161047   106.98062325   318.32966396
 O     28  26  16     1.979772714228   157.88465608   104.59335179
 H     74  28  26     0.982242332625   123.86449588   151.87101919
 H     74  28  26     0.963638936532   129.23191380   299.67502709
 O     71  19  17     2.709797040370    82.10708275   225.48126415
 H     77  71  19     0.995238664844   105.58790256   134.03885553
 H     77  71  19     0.959322677726     4.76104282   215.01419173
 O     25  23   3     1.920468692794   167.48343596     3.71896150
 H     80  25  23     0.944510455209   127.28792836   315.73821984
 H     80  25  23     0.948367017562   101.37769310    68.74442894
 Q     63  62  14     3.522570084470    97.56921395    79.55735759
 Q     83  63  62     1.627513440805   101.41248426   329.92090527
 Q     84  83  63     0.863770802933    21.67499305   225.17173294
 Q     66  65  58     3.721854376517   160.56141749    37.84865914
 Q     86  66  65     1.543534904043   131.24313097   211.33292030
 Q     86  66  65     0.828975271043   126.99081386   178.96080070
 Q     75  74  28     4.393187908569   130.11551535   265.49578895
 Q     89  75  74     1.578670326572    65.96092245   297.84209882
 Q     90  89  75     0.847289796941    22.49699870    73.42693748
 Q     51  50  34     5.661351428767   109.47818270   266.24744137
 Q     92  51  50     1.642680735870    98.17871520   178.10540130
 Q     92  51  50     0.885720046064    99.59257632   201.17012097
 Q     88  86  66     3.400661700317   103.41019030   247.77141153
 Q     95  88  86     1.548741424512    40.56971428    84.30354924
 Q     96  95  88     0.842674314311    24.52925111   163.44319541
 Q     55  53  15     5.913493045570   115.60837450   184.29364542
 Q     98  55  53     1.478952331889    78.63318965   210.54702066
 Q     98  55  53     0.814186710773    53.03651637   215.66851495
 Q     77  71  19     4.549923076273   133.79685833   340.58095471
 Q    101  77  71     1.674694001900   125.29983018   266.72850762
 Q    101  77  71     0.890449324779   147.32721654   267.60765463
 Q     99  98  55     5.798525674687   103.66724749   288.58564592
 Q    104  99  98     1.535838533180    56.85517706    50.72929028
 Q    105 104  99     0.847230783199    25.85089312    50.04210310
 Q     60  59  18     2.732288418158   139.25736907    74.84487420
 Q    107  60  59     1.617590801161    59.49668683   208.38994329
 Q    107  60  59     0.872868833216    40.09565617   194.00353754
 Q     84  83  63     3.129600613497    99.72059814   105.40010205
 Q    110  84  83     1.564257012131   121.52070777   254.47126310
 Q    110  84  83     0.842258867570   100.09436797   242.22677871
 Q     96  95  88     6.038352424296   122.18496204   149.57354789
 Q    113  96  95     1.484082207966    61.57647846   359.82096106
 Q    114 113  96     0.827103379270    27.07199225   121.45182530
 Q     43  41  24     4.992534426521    91.65738383   160.70873230
 Q    116  43  41     1.567769115654    92.28888490   241.63664719
 Q    116  43  41     0.853053339481    70.39363177   230.90406602
 Q     49  47  22     2.974357073386   113.75915989   237.65584617
 Q    119  49  47     1.535512943612    48.99882043    86.71325520
 Q    119  49  47     0.834925146345    72.53295579    76.86455279
 Q     40  38  27     4.028870809545   121.15814065   193.86752895
 Q    122  40  38     1.568534347727   135.66671725   271.72788642
 Q    122  40  38     0.848056601885   110.50434634   269.30559506
 Q     93  92  51     2.761557531539   137.69566578   290.59120655
 Q    125  93  92     1.624653809278    66.67002625   171.30812948
 Q    125  93  92     0.861974477580    47.25366908   183.46177776
 Q     45  44  21     2.436000821018   167.88317458   344.38693324
 Q    128  45  44     1.538375766840    71.82205273   281.66513050
 Q    129 128  45     0.821218606706    25.08329770   292.01491011
 Q    100  98  55     1.925227259313    82.48521875    71.52229194
 Q    131 100  98     1.492715646063   148.99451003   294.02161816
 Q    131 100  98     0.829819257429   170.97215057   234.54658576
 Q    126 125  93     2.483948469675   125.36653323   215.90251208
 Q    134 126 125     1.595524991970    73.87372527    88.04807514
 Q    135 134 126     0.854283325367    22.67247547    11.10649827
 Q     83  63  62     3.688604072003    66.33493236   105.28440196
 Q    137  83  63     1.472888318916    38.54797399   275.46313062
 Q    137  83  63     0.822313808713    15.88925285   238.56325500
 Q     96  95  88     3.619309326377   146.08113707   199.90113082
 Q    140  96  95     1.600281225285    81.15375611   199.39787356
 Q    140  96  95     0.853404944912    78.92740168   221.98240209
 Q     56  42  41     4.071117782624    84.59675184   180.19655176
 Q    143  56  42     1.505456741325    64.03670285   351.95990088
 Q    143  56  42     0.829759001156    47.79321037   327.56006516
 Q     66  65  58     3.422352991730    85.24465903   279.54866571
 Q    146  66  65     1.490570360634    55.87916495   166.08906604
 Q    146  66  65     0.814984662432    78.17635372   154.18748910
 Q     92  51  50     3.566637071528    39.92382833    23.88377146
 Q    149  92  51     1.633431969811   129.26585075   340.06482158
 Q    150 149  92     0.877838253894    23.51627021   226.95035397
 Q     69  68  13     3.902934793204   151.58145743   237.89328583
 Q    152  69  68     1.462771342350   139.13612710   330.54502186
 Q    152  69  68     0.818290901819   136.65518069   288.16697171
 Q    111 110  84     4.205650960315   103.26301917   125.19911543
 Q    155 111 110     1.631594312322    53.43062508   356.29180469
 Q    156 155 111     0.879545337092    22.62732216   353.77162206
 Q     78  77  71     3.475888375653   119.42087131    63.70781815
 Q    158  78  77     1.561313549547    74.26968037   132.70214398
 Q    158  78  77     0.853287759200    77.47517393   157.86172128
 Q    108 107  60     2.450428533951   161.31609081   251.81105269
 Q    161 108 107     1.517629730863   102.84259714    59.74688796
 Q    161 108 107     0.835104783845    79.19003743    69.37978965
 Q    133 131 132     2.728974166239    89.13466889   229.59985614
 Q    164 133 131     1.581834378182   116.10261790   178.17022889
 Q    164 133 131     0.832946576918   124.91109903   154.43890781
 Q     33  32   6     5.072878867073   118.88715034   106.67257170
 Q    167  33  32     1.448689062567   143.68832846   307.14608682
 Q    167  33  32     0.814186710773   169.73797629   340.40508026
 Q    115 114 113     2.735653486829   120.30942573   257.21725175
 Q    170 115 114     1.590251552428   152.34263585   339.73070352
 Q    170 115 114     0.857787852560   130.04871843   329.95907000
 Q     48  47  22     2.586600085054   137.22456303   262.05598917
 Q    173  48  47     1.606019925157    71.72855638    55.97638219
 Q    174 173  48     0.860406880493    23.11452571   259.26249394
 Q     76  74  28     2.255681715136   147.82778337    48.60113289
 Q    176  76  74     1.585181377635    53.42594710   243.77553675
 Q    176  76  74     0.857962703152    57.10354386   213.45723803
 Q     95  88  86     3.456313064524   115.34552597   327.53054514
 Q    179  95  88     1.611800235761   123.69412600   100.70310487
 Q    180 179  95     0.865447860937    23.21340487    14.19408765
 Q     63  62  14     2.204676847069   134.93215564   166.05231026
 Q    182  63  62     1.616817862346    69.12089199   232.75327767
 Q    183 182  63     0.875671171160    23.17045211   295.17858616
 Q     64  62  14     3.085871027765   120.45305221    63.91732184
 Q    185  64  62     1.449448170857   122.12200537   175.01814690
 Q    186 185  64     0.789493508523    27.57938062   219.46081346
 Q    162 161 108     3.989110176468   135.25999276    84.51001728
 Q    188 162 161     1.465264481246   101.51874854   159.64732898
 Q    188 162 161     0.819390017025    74.97795935   152.39216703
 Q     39  38  27     3.777221200830   130.51151419   293.03592558
 Q    191  39  38     1.580696049214    56.28933643   300.12040421
 Q    192 191  39     0.852349693494    22.31573106    26.57252236
 Q    166 164 133     1.937885445531    92.73777050   311.26617777
 Q    194 166 164     1.578353572556   157.92272238   209.91509062
 Q    194 166 164     0.846699474430   160.31335978   143.75136379
 Q    167  33  32     2.113882683594    20.02289506   301.41403655
 Q    197 167  33     1.475262688473    95.13283914   332.60417988
 Q    198 197 167     0.800999375780    27.00946020     9.46787815
 Q    101  77  71     2.504256376652   130.91110655    95.43386012
 Q    200 101  77     1.666913315083    91.09674113   357.64051396
 Q    200 101  77     0.884590300648   110.50845769     0.88622338
 Q    168 167  33     2.198590457543    74.26416519    66.52540594
 Q    203 168 167     1.566237529879   100.00067438   271.81279493
 Q    204 203 168     0.846522297403    23.40103934   231.60438062
 Q    132 131 100     2.073861133249   133.02652563   320.16098179
 Q    206 132 131     1.549903222785    82.93395361    85.45832728
 Q    207 206 132     0.850646812725    25.31633955    30.93131816
 Q    125  93  92     3.105398525149   139.96887547    71.88190941
 Q    209 125  93     1.572800050865   138.04303387   317.98271622
 Q    209 125  93     0.844570896965   153.54554475   353.02436492
 Q    178 176  76     2.028940610269   123.69412843   225.09477155
 Q    212 178 176     1.612017369633   154.29025201   246.45704696
 Q    213 212 178     0.867294644282    23.71859071   260.46537236
 Q     78  77  71     2.107510379571   126.48551115   332.83559765
 Q    215  78  77     1.615085137075    66.68462634   157.37558584
 Q    215  78  77     0.862554346114    61.16230559   180.10503968
 Q    152  69  68     4.046245172997    91.30913206   188.80967932
 Q    218 152  69     1.442809758769   150.91515785   159.22332820
 Q    218 152  69     0.796868872525   142.80667862   215.02029750
 Q     35  20   9     1.974968354177   103.50837476    86.75881680
 Q    221  35  20     1.520559107697   151.39871878   148.94850824
 Q    221  35  20     0.836301381082   161.40005692    88.08735851
 Q     82  80  25     2.031969487960   110.52640793   163.19567290
 Q    224  82  80     1.497397742752   136.77501609   244.66355590
 Q    224  82  80     0.812096053432   150.90292157   282.10768537
 Q     94  92  51     1.928341256106   102.55936556    30.23537749
 Q    227  94  92     1.534991856656   143.35035042    47.91727974
 Q    227  94  92     0.846935652810   166.98088770    21.44477696
 Q    220 218 152     3.340868150646    93.47573265   142.00587146
 Q    230 220 218     1.567354458953    95.71352075    63.99766873
 Q    231 230 220     0.846522297403    23.12416102   174.26884192
 Q     62  14  13     1.770564881613   107.55752014   166.18034858
 Q    233  62  14     1.548709139897   165.40450564    29.52131193
 Q    233  62  14     0.842258867570   170.56492333   205.36427122
 Q    207 206 132     3.807440084886   134.09465563   162.05275341
 Q    236 207 206     1.434886755113    67.66329270   211.42795078
 Q    237 236 207     0.795550124128    27.47220889   159.88330145
 Q    117 116  43     3.414410637284   113.30048877   293.70600773
 Q    239 117 116     1.659156412156    67.71131163    42.83697955
 Q    240 239 117     0.869827569119    22.61636993   228.29330712
 Q    137  83  63     3.630936518310    95.99372478   130.27272900
 Q    242 137  83     1.449965516831   105.69729787   305.82878016
 Q    242 137  83     0.810000000000    83.98088768   290.51663617
 Q    214 213 212     1.992134533610   142.51469925   151.70746590
 Q    245 214 213     1.484621163799   160.58586717   270.18288302
 Q    245 214 213     0.812096053432   173.75360897   130.08205087
 Q    211 209 125     2.151975836296    99.72786368    25.50391807
 Q    248 211 209     1.551031914565   144.63202023   182.69608794
 Q    249 248 211     0.847466813510    25.79221463    98.90599798
 Q     95  88  86     3.445431758140   158.25095935    74.91897543
 Q    251  95  88     1.580031645253   129.61138124   194.61935482
 Q    251  95  88     0.855219270129   122.77230933   167.05441260
 Q    162 161 108     2.363175829260   104.57972688   353.04418566
 Q    254 162 161     1.562465999630   114.50160609   177.50501442
 Q    255 254 162     0.841249071322    23.89101357   133.01781578
 Q    209 125  93     4.238844182085   115.49157581   181.85408120
 Q    257 209 125     1.560288434874   103.86229825   226.29568510
 Q    257 209 125     0.843682404700   128.18622462   218.95474158
 Q     90  89  75     2.621469053794   147.37855368   254.33003459
 Q    260  90  89     1.570254756401    55.75699991   271.40821953
 Q    261 260  90     0.850940655980    22.86493836     4.40878224
 Q    145 143  56     2.145250568116    80.23200585   339.98774153
 Q    263 145 143     1.547934107125   127.50178234   294.81420003
 Q    263 145 143     0.844037913840   134.25573364   326.84953284
 Q    259 257 209     1.896786756597   101.68107589   280.43463077
 Q    266 259 257     1.501032977652   143.91845143   225.47210615
 Q    266 259 257     0.838749068554   169.01921283   195.57514744
 Q    119  49  47     3.664832874771   143.35304422   132.63873655
 Q    269 119  49     1.570986950932    37.01104103   175.13530301
 Q    270 269 119     0.848528137424    23.07221822   123.06611004
 Q    250 249 248     2.250088887133   110.68610608   137.42955217
 Q    272 250 249     1.556566734837   135.71049678   296.69706999
 Q    273 272 250     0.865447860937    25.98932965   110.52095258
 Q    173  48  47     2.516763795035   135.03153486   151.01507299
 Q    275 173  48     1.511489331752    52.70221944   218.16945504
 Q    275 173  48     0.831203946093    76.77178845   206.94280149
 Q     40  38  27     2.855503458236   127.08028473   121.44631109
 Q    278  40  38     1.517926216916   116.07068931    80.74568644
 Q    278  40  38     0.824317899842   129.04320072    53.70594582
 Q    233  62  14     2.324758051927    74.67600066   158.12184488
 Q    281 233  62     1.582245240157   175.98281666   289.74811312
 Q    281 233  62     0.832406150866   155.85185663   206.80590506
 Q     41  24  23     2.293926764306   106.36649024   175.89377374
 Q    284  41  24     1.480439124044   152.71615515   350.70407341
 Q    285 284  41     0.814984662432    25.32303660   163.89794278
 Q     97  96  95     2.200068180762    91.22083422   158.56545709
 Q    287  97  96     1.577466322937   158.93458379   348.10687023
 Q    288 287  97     0.830602191184    23.47533466   189.81628370
 Q    142 140  96     2.104043725781   119.43416201    49.20202570
 Q    290 142 140     1.440937195023   148.19640304    82.78626634
 Q    291 290 142     0.781152993977    28.54156278   153.93230522
 Q    122  40  38     2.238347604819    89.22929947   169.71961340
 Q    293 122  40     1.545768417325    87.63295538   277.43358096
 Q    294 293 122     0.829276793357    27.45470866    69.20804931
 Q    280 278  40     3.427564733160   134.79212462   302.44781534
 Q    296 280 278     1.512911101156    41.65625737    17.43458951
 Q    296 280 278     0.821096827420    53.88770702   347.30049735
 Q     80  25  23     2.321314282901    92.32305025   186.64592489
 Q    299  80  25     1.509072562868   106.94720330   213.91003499
 Q    300 299  80     0.825953993876    25.66016643   110.29395544
 Q    297 296 280     2.586136113974    89.60314614   141.89206281
 Q    302 297 296     1.510926867853   105.99324801   324.15688115
 Q    303 302 297     0.819145896651    27.07857802   213.85908372
 Q     89  75  74     2.447488508655    39.65490653   141.31051731
 Q    305  89  75     1.576483428394   108.47657237    60.13772531
 Q    306 305  89     0.855862138431    23.52613915   234.98237253
 Q    218 152  69     3.516447070553    64.65688397   142.99631903
 Q    308 218 152     1.490436177768    63.50782449    26.13410128
 Q    309 308 218     0.827163828996    26.13375601    78.01310208
 Q    152  69  68     2.180527459125    56.89579658   145.54108810
 Q    311 152  69     1.511753948234    79.20862954    47.83548453
 Q    312 311 152     0.827163828996    25.02265551   268.27243589
 Q     99  98  55     2.840528119910   167.70806843   169.97706617
 Q    314  99 100     1.496295425376    50.04961411   285.30453467
 Q    314  99 100     0.828673639016    23.52690004   291.40115345
 Q    300 299  80     2.391610336154   129.79734309   214.45793251
 Q    317 300 299     1.463830591291    86.46270676    86.79318123
 Q    318 317 300     0.810925397309    26.75185152    26.86969786
 Q    236 207 206     2.103568396796    71.15158226    10.84958825
 Q    320 236 207     1.524467120013    85.87276321   121.80667263
 Q    320 236 207     0.831564790019    66.86071835   137.42686318
 Q    287  97  96     2.166102490650    91.01959164   237.91075618
 Q    323 287  97     1.503130067559   135.99689035   322.48364910
 Q    324 323 287     0.825227241431    26.25024701   240.72566385
 Q    198 197 167     3.225244176803   120.87093244     9.83997796
 Q    326 198 197     1.407195793058   106.06706926    93.57581938
 Q    327 326 198     0.782176450681    30.00133957   125.60770037
 Q    315 314  99     2.242454012906   142.44122050   167.52335257
 Q    329 315 314     1.675738643106    61.96484696   339.24646140
 Q    330 329 315     0.879431634637    20.56335613    61.91377762
 Q    275 173  48     2.684287614992    90.21287558    25.22969298
 Q    332 275 173     1.554509568964    76.32072602   275.73658322
 Q    333 332 275     0.850000000000    24.45415825   344.71696169
 Q    108 107  60     2.728442779316   111.75200276   168.11601473
 Q    335 108 107     1.607295865732    58.33087821   286.45123445
 Q    335 108 107     0.839285410334    47.61739635   313.03647628
 Q    191  39  38     2.293359980465   151.50862603   160.77374222
 Q    338 191  39     1.599437401088    73.52268596   322.84127598
 Q    338 191  39     0.875099994286    59.87662011   346.26326965
 Q    312 311 152     2.264906179072   112.64496176    51.27466217
 Q    341 312 311     1.625330735574    73.88633830   124.90946290
 Q    342 341 312     0.872811548961    22.72295074   308.42961900
 Q    211 209 125     2.191278165820   107.05538922   111.33648073
 Q    344 211 209     1.436975991449   136.91211076   210.12405541
 Q    345 344 211     0.808826310156    27.83344721   173.92490567
 Q    232 231 230     2.341730129626    83.03741413   138.88354489
 Q    347 232 231     1.484419078293   154.14302163   102.06175669
 Q    347 232 231     0.822800097229   155.10915228    34.11846668
 Q    110  84  83     4.229846332906   116.90772498    83.10465066
 Q    350 110  84     1.548418548068    84.12855688    53.33503515
 Q    350 110  84     0.833666600027    71.81335556    75.60043707
 Q    135 134 126     1.996521975837    89.75538383    82.03826041
 Q    353 135 134     1.601905115792   159.50504919   195.45238843
 Q    354 353 135     0.840297566342    20.91325553   197.05268059
 Q    237 236 207     2.333173804070    95.76352654   299.12412860
 Q    356 237 236     1.525450753056    89.51543837   142.26157744
 Q    357 356 237     0.838152730712    25.80125730   296.47883537
 Q    271 270 269     2.288624040772   101.45288618   267.05267825
 Q    359 271 270     1.538213249195   113.80111068   117.15640710
 Q    360 359 271     0.832225930863    24.42203321   116.56053114
 Q    107  60  59     2.020940375172   148.71110838   230.66057744
 Q    362 107  60     1.566460979405   122.32543713   136.46466870
 Q    363 362 107     0.861336171306    24.65974752    34.84448450
 Q     38  27  26     2.191141255145   111.36779151   342.96362551
 Q    365  38  27     1.491039905569   139.84942082    12.18746626
 Q    365  38  27     0.827103379270   165.92605893   356.16862664
 Q    354 353 135     2.812685549435   100.49882990   295.89458014
 Q    368 354 353     1.691153452529    57.20478851   167.75052091
 Q    369 368 354     0.891291198206    21.37810330   131.87710631
 Q    302 297 296     2.154483696852   145.33591967   176.00863633
 Q    371 302 297     1.508144555406   137.20808406   234.02739932
 Q    371 302 297     0.812157620170   159.16870775   264.46348062
 Q    274 273 272     2.244415291340    91.89405521   256.12595855
 Q    374 274 273     1.456365338780   135.77844281    52.14458003
 Q    374 274 273     0.816639455329   161.75172577    28.33728815
 Q     37  35  20     2.277037549098   128.98841888   182.80066439
 Q    377  37  35     1.520065788050    99.74730522   210.04227917
 Q    377  37  35     0.808331615118    75.07355204   214.43340759
 Q    244 242 137     3.571638279557   103.18524755   260.58835551
 Q    380 244 242     1.537888162384     2.97046965   248.86687328
 Q    380 244 242     0.826922003577    24.91952489   194.63949915
 Q    115 114 113     2.101999048525   136.97536218   179.97926181
 Q    383 115 114     1.533134045020   135.70446667   232.41033080
 Q    384 383 115     0.838629834909    25.71474382   161.03854365
 Q    289 288 287     2.107534104113   115.52468556   191.23749899
 Q    386 289 288     1.541719818904   138.96714371   275.50179860
 Q    386 289 288     0.817312669668   159.25152151   302.92118687
 Q     86  66  65     2.463757293241    84.87640054   318.38171189
 Q    389  86  66     1.528234275234    88.74448045     1.68493677
 Q    389  86  66     0.812711510931    64.17055396     4.95404902
 Q    389  86  66     2.571478174125   125.88034247   186.80694056
 Q    392 389  86     1.583856054066    67.88034343   210.83271381
 Q    392 389  86     0.833906469576    47.92319612   195.60862995
 Q    393 392 389     2.126805115661   102.33648787   279.66804432
 Q    395 393 392     1.582561215246    69.81821792   211.29860151
 Q    396 395 393     0.864638652849    24.25038276   163.50926790
 Q    214 213 212     2.082138323935    91.65327227   215.39255514
 Q    398 214 213     1.530882098661   149.99054101   344.22332773
 Q    398 214 213     0.837914076741   172.69699574    25.56881244
 Q    283 281 233     2.269273011341    94.68848667   299.05063880
 Q    401 283 281     1.535252422242   143.29142360    84.76670638
 Q    401 283 281     0.829517932296   151.93116639   127.11590345
 Q    149  92  51     4.767871642568    69.77123454   202.19998608
 Q    404 149  92     1.584676623163    42.48792677    87.30346612
 Q    404 149  92     0.858719977641    41.62075258    51.64883591
 Q    346 345 344     2.962110733919   112.89542998   146.64378929
 Q    407 346 345     1.515981530230   118.10316361    96.59206525
 Q    408 407 346     0.833126641034    27.73474423   272.66858172
 Q    149  92  51     2.051779715272    50.50903914   151.20055237
 Q    410 149  92     1.624499923053    87.40000174   285.86181703
 Q    410 149  92     0.875899537618    74.48240559   306.52292528
 Q    202 200 101     2.160208323287   115.25895380   112.86942436
 Q    413 202 200     1.506286825276   154.47889324   265.31470197
 Q    413 202 200     0.819328993750   143.03648487   218.77187248
 Q    348 347 232     3.170315441719   137.08385053   317.02071237
 Q    416 348 347     1.612482558045    59.74782080   124.67815654
 Q    416 348 347     0.874814266002    76.23951217   107.51734160
 Q    168 167  33     2.552821967941   131.29282300   329.88856600
 Q    419 168 167     1.458560934620    55.37075244   225.50324148
 Q    419 168 167     0.832406150866    38.91952324   192.06047983
 Q     35  20   9     1.717585514611   102.62630999   319.20575110
 Q    422  35  20     1.572418519352   157.09979775     2.50840605
 Q    422  35  20     0.850117638918   172.45266188   280.06424350
 Q    415 413 202     1.928470896851    98.07321566   266.58973872
 Q    425 415 413     1.552642908076   140.74676096    57.54795513
 Q    426 425 415     0.853873526935    26.45820324   185.41444035
 Q    173  48  47     2.391861199986    95.15327671   221.46919613
 Q    428 173  48     1.627451996220    66.97881684    88.91548261
 Q    428 173  48     0.869310071263    51.91343061   107.00126158
 Q    189 188 162     3.330375354221    89.82388134   179.64798469
 Q    431 189 188     1.508641773252   113.18636021   324.81397516
 Q    431 189 188     0.812280739646   101.94927915   301.03599125
 Q    305  89  75     2.141354711392    90.74014039   239.98463095
 Q    434 305  89     1.603683260498    97.33790224   318.67458319
 Q    435 434 305     0.864580823290    23.47059671   308.58464816
 Q    179  95  88     2.850719207498    90.41461827   285.08416949
 Q    437 179  95     1.534242484094    57.19168089    46.68366761
 Q    437 179  95     0.831564790019    33.13806830    44.74552916
 Q    432 431 189     2.945997284452   116.75805483   211.84991854
 Q    440 432 431     1.612730603666    72.55162505   155.45546927
 Q    440 432 431     0.858195781859    92.87705432   144.96032420
 Q     86  66  65     1.894676753433    29.46197453   199.75870394
 Q    443  86  66     1.438957956300   121.27304214   174.86301480
 Q    443  86  66     0.797370679170   147.14444375   158.60060044
 Q    153 152  69     2.288798811604   135.45472923    93.76346270
 Q    446 153 152     1.500833101980    62.55931073   207.25122064
 Q    446 153 152     0.825772365728    52.81935168   235.99495310
 Q    188 162 161     3.030676492138   124.40584181     7.06640363
 Q    449 188 162     1.594365077390    37.41200920   246.70235880
 Q    449 188 162     0.847466813510    22.77761020   209.06597588
 Q     77  71  19     1.771609437771   140.66089324   355.40830374
 Q    452  77  71     1.533394926299   137.63533358   110.50803092
 Q    453 452  77     0.836958780347    24.97303341   137.62744128
 Q     32   6   4     2.092510453976    89.37259400   253.22574702
 Q    455  32   6     1.477768588108   165.36365656   334.86332046
 Q    455  32   6     0.815230028888   152.20816362   262.68112662
 Q    384 383 115     1.953816777490   153.48959424   300.72263514
 Q    458 384 383     1.578797010385    79.15104774   262.17947810
 Q    459 458 384     0.841011296000    22.99266227   247.42564686
 Q    450 449 188     2.446814255312   158.32968371   124.49025915
 Q    461 450 449     1.422286890891    73.77786650   308.51479671
 Q    462 461 450     0.790063288604    29.55336395     2.86368849
 Q    157 156 155     1.932485446258   113.66340917   178.69901568
 Q    464 157 156     1.645205154380   149.74561920   124.59264672
 Q    464 157 156     0.858894638474   168.90880246   118.18039717
 Q    205 204 203     2.208121373476    98.07907207   154.42272794
 Q    467 205 204     1.487144915602   127.40661916   242.94554354
 Q    468 467 205     0.815475321515    25.78301332   190.38856610
 Q    243 242 137     2.312704045052    95.83303987    28.48604162
 Q    470 243 242     1.507481343168   105.94751092   182.87204595
 Q    470 243 242     0.840297566342   127.57650606   163.12913854
 Q    207 206 132     3.231408361690   106.08458751    63.66731777
 Q    473 207 206     1.512911101156    30.48987469     2.27597362
 Q    474 473 207     0.834026378480    25.31894694   110.52987917
 Q     55  53  15     2.246308082165   145.37011422   172.62031739
 Q    476  55  53     1.580221503461    91.39312131   218.99441845
 Q    477 476  55     0.851116913238    23.24257645   285.39962971
 Q    270 269 119     2.431892267351   144.00444027   272.68616336
 Q    479 270 269     1.556341864759    64.89387521    19.51362427
 Q    479 270 269     0.834326075345    55.50799125    45.51800421
 Q    438 437 179     2.597903000499   128.80321481   156.63897497
 Q    482 438 437     1.558236182355    75.90130239   142.63933663
 Q    483 482 438     0.842674314311    24.65286476    39.66473706
 Q    181 180 179     2.068453528605   102.68506595   238.01213462
 Q    485 181 180     1.399178330307   138.51855022   331.01731792
 Q    486 485 181     0.798122797569    29.31612231   167.68767632
 Q    320 236 207     2.584376133615   150.61981815   346.09134543
 Q    488 320 236     1.520657752422    67.30935641   333.98253921
 Q    489 488 320     0.835523787812    25.70619259    39.57818561
 Q    241 240 239     2.198454002248    88.36984247   126.44857541
 Q    491 241 240     1.586883738653   140.04876712   198.64296247
 Q    492 491 241     0.858545281275    22.66472500   192.37572484
 Q    318 317 300     1.866279721799   100.17057559    89.11701940
 Q    494 318 317     1.588867521224    79.58012311   138.45316854
 Q    495 494 318     0.857787852560    25.20977074   221.37379480
 Q     73  71  19     2.026696819951   151.14728223   143.17906888
 Q    497  73  71     1.468672870315    82.62265422   198.38671168
 Q    498 497  73     0.812588456723    27.16355027   317.99234611
 Q    220 218 152     2.701370022785   125.37118929   337.49931996
 Q    500 220 218     1.535219853962   141.39071630   183.01682721
 Q    501 500 220     0.841724420461    26.46647852    12.68552468
 Q    461 450 449     2.397707238176   131.62501083   112.56698099
 Q    503 461 450     1.532742639845    75.26256654   246.62327711
 Q    503 461 450     0.821583836258    63.30720667   268.78209016
 Q    130 129 128     2.077257807784   102.76777147   216.64236343
 Q    506 130 129     1.567003509888   142.24568382   117.72929978
 Q    506 130 129     0.851645466142   161.52377308   147.15253660
 Q    449 188 162     2.395099162874   165.47285777    16.85542557
 Q    509 449 451     1.457463550145    91.72532050   219.98483704
 Q    509 449 451     0.794543894319    73.23870533   201.00394820
 Q    240 239 117     2.240848053751   175.14904237   162.13119714
 Q    512 240 241     1.561825854569    66.43121267   155.99703924
 Q    512 240 241     0.848704895709    61.43379813   182.60273015
 Q    411 410 149     2.101261525846   122.25609883     5.40413165
 Q    515 411 410     1.475669339656   120.09427518   273.78963044
 Q    515 411 410     0.788162419810   111.71673123   244.60774755
 Q    139 137  83     2.035337809800   119.13240962   259.81883837
 Q    518 139 137     1.559583277674   166.73605574   168.78252002
 Q    519 518 139     0.834565755348    23.79873930   178.73445805
 Q    286 285 284     2.204268586175    83.11989351   265.11317657
 Q    521 286 285     1.633462579920   160.63076511   106.79374413
 Q    521 286 285     0.872983390449   152.09864825   162.43355223
 Q    268 266 267     2.538897398478    97.40895511   233.14640992
 Q    524 268 266     1.540259718359   123.76072315   344.03327757
 Q    525 524 268     0.827707677867    24.91884620   193.11077781
 Q    267 266 259     2.818261875696   160.76711467    72.69304914
 Q    527 267 266     1.514232478849   105.25436035    78.60308477
 Q    528 527 267     0.836779540859    26.52555928   174.29646424
 Q    241 240 239     2.096353977743   104.44290107   197.16513341
 Q    530 241 240     1.557273257974   126.26551624   281.14563187
 Q    531 530 241     0.831865373723    23.80842777   157.97331772
 Q    264 263 145     2.455626193051   131.63868281    83.98559556
 Q    533 264 263     1.534307661455    82.49511804    64.86385432
 Q    533 264 263     0.832826512546   107.81233790    73.18032908
 Q    427 426 425     2.103354463708    85.59639320   255.82712493
 Q    536 427 426     1.520427571442   163.74759099   175.59542308
 Q    536 427 426     0.838212383588   161.45403037    81.71692924
 Q    141 140  96     3.195622005181   141.81832456   121.27306261
 Q    539 141 140     1.481789458729    56.72249792    77.47992303
 Q    540 539 141     0.826135582093    26.72380510     2.91407613
 Q    368 354 353     2.075644478228   124.55293545   308.80326799
 Q    542 368 354     1.565918260957    87.64248462   113.79194113
 Q    543 542 368     0.833126641034    22.18818489   308.18320300
 Q    140  96  95     2.073017124869    69.29251345   105.66746378
 Q    545 140  96     1.526728528587   122.50819985   340.08686724
 Q    545 140  96     0.827888881433   132.57400072     6.98254187
 Q    328 327 326     2.041323100344   131.87052782   218.72027492
 Q    548 328 327     1.580411338861   135.46861966    97.50625635
 Q    548 328 327     0.855219270129   158.69757500   104.17873511
 Q    340 338 191     3.459161748170    90.10599426   116.62219878
 Q    551 340 338     1.546641522784    15.30253368   188.56670815
 Q    552 551 340     0.837914076741    25.96917971   186.56533042
 Q    327 326 198     2.397602969634   130.76694808   281.56934627
 Q    554 327 326     1.556245481921    85.91963560   123.04557849
 Q    554 327 326     0.843563868359    68.10547859   140.95102936
 Q    133 131 132     2.239486548296   115.03127705   150.93284846
 Q    557 133 131     1.646997267757   149.51355169   319.44347344
 Q    558 557 133     0.872009174264    21.63702692   233.81266875
 Q    306 305  89     2.797945674955   132.41600012    21.65669271
 Q    560 306 305     1.408048294626    79.55535576   165.30791514
 Q    561 560 306     0.799124520960    29.44093990   341.39140954
 Q    170 115 114     1.912433005363    93.80517236   103.91724633
 Q    563 170 115     1.496161755961    71.98301100   108.27454008
 Q    563 170 115     0.822374610503    68.97729890    81.76735670
 Q    309 308 218     2.183277352972   108.60548184    77.81637275
 Q    566 309 308     1.481249472574   129.56056741    40.67419391
 Q    566 309 308     0.816639455329   155.30576497    46.58409171
 Q    257 209 125     2.467407546394    62.39933797   103.88764626
 Q    569 257 209     1.450620556865   105.44985720   125.15642333
 Q    570 569 257     0.812773031049    27.43765026   181.79480966
 Q    510 509 449     2.307097743920   146.91128788    75.12069704
 Q    572 510 509     1.607420293514    71.82092129   138.48421617
 Q    572 510 509     0.864522989862    61.30735250   115.07574559
 Q    426 425 415     2.462214450449   148.17757802   326.14983550
 Q    575 426 425     1.414531724635    72.08074684   133.69934921
 Q    575 426 425     0.803118920210    46.09871909   118.36725404
 Q    156 155 111     2.084658245373   168.50556923   159.65081926
 Q    578 156 157     1.524303119461    56.69574879    98.68350377
 Q    578 156 157     0.823225364041    57.89827537   129.30258124
 Q    125  93  92     2.043404022703   166.04383305   223.32932698
 Q    581 125 127     1.580126577208    75.44933737   157.49871101
 Q    582 581 125     0.844097150807    23.45219714    65.81188148
 Q    583 582 581     1.942498391248    81.50553959    86.72892413
 Q    584 583 582     1.476685477683   111.30919068   300.37719752
 Q    585 584 583     0.821522975942    26.91745627   184.36543698
 Q    103 101  77     3.001499625187   131.30070067   228.05120838
 Q    587 103 101     1.508940025316    74.47826876   253.13214126
 Q    587 103 101     0.814555093287    95.04032392   266.48895096
 Q    428 173  48     2.142008403345   145.61830227   245.30255174
 Q    590 428 173     1.561601741802    94.75188248   101.28772350
 Q    590 428 173     0.843682404700    79.42361769    84.10149454
 Q    388 386 289     1.997248106771   124.12654986   121.22709196
 Q    593 388 386     1.626837422732   128.31607296   288.88315001
 Q    593 388 386     0.876869431558   150.88252487   273.86509657
 Q    175 174 173     1.792791120014    98.15836958   198.62214248
 Q    596 175 174     1.564512703688   128.78358727    28.46226926
 Q    597 596 175     0.850940655980    24.33741215   162.36990647
 Q    229 227 228     2.261592359379   106.05719788   144.82079136
 Q    599 229 227     1.741522322567   158.93463925   277.98871399
 Q    600 599 229     0.897552226893    18.56130900   158.78501229
 Q     74  28  26     1.911360771806    91.72183077    43.87428018
 Q    602  74  28     1.534470592745   155.49294012    62.09657077
 Q    602  74  28     0.825469563340   174.93120222   347.15632032
 Q    198 197 167     2.606012279326   152.46903568   190.85141415
 Q    605 198 197     1.434050208326    73.50173716   256.00411439
 Q    606 605 198     0.800874522007    28.68933419    51.98565214
 Q    226 224  82     1.830245885120   109.38762260   170.21630107
 Q    608 226 224     1.567928569802   157.63329593   217.80671228
 Q    608 226 224     0.853756405540   174.94225617   118.19226898
 Q    188 162 161     1.945893111145    46.34483609    63.75073657
 Q    611 188 162     1.468230227178   119.68534358   317.90201022
 Q    612 611 188     0.799124520960    26.55744254   222.04420956
 Q    258 257 209     1.808258831031   131.26669987    72.19532931
 Q    614 258 257     1.541881966948    76.34512441   197.05727757
 Q    615 614 258     0.839106667832    26.45720695    83.62113944
 Q    553 552 551     2.263735850315    99.71859021   214.27182530
 Q    617 553 552     1.559903843190   148.28478309   322.49855094
 Q    617 553 552     0.842258867570   157.89462585     9.09140029
 Q    605 198 197     1.889841263175   103.34443448    99.28826807
 Q    620 605 198     1.608539710421    95.22436576   171.16924256
 Q    621 620 605     0.859825563705    22.76740827   331.52555877

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.016347525727     0.00000000     0.00000000
 H      1   2   0     2.117252398817   102.68916675     0.00000000
 C      1   2   3     2.843959353470   104.82973261   240.75817645
 H      4   1   2     2.074399469190   105.86794505   294.79622470
 H      4   1   2     2.149973571086   107.72211190    59.21158845
 C      4   1   2     2.894675558742   110.98557137   179.78605366
 H      7   4   1     2.054941409967   105.60911726    58.92927343
 H      7   4   1     1.972388922048   118.19531748   310.63024266
 C      7   4   1     2.879585492352   116.40402143   176.19607241
 H     10   7   4     2.009695090815   115.43480792   101.55172668
 H     10   7   4     2.022978084647   104.65841184   334.91657634
 O     10   7   4     2.761393633326   114.75489717   216.73911709
 H     13  10   7     1.803674052753   109.28795481   183.97959569
 O      1   2   3     2.639400183996   111.44233713   113.91580061
 H     15   1   2     1.920653535036   106.14758891   296.21834061
 O      2   1   3     5.091400576230   153.09896576   329.54810130
 H     17   2   1     1.836343254529   140.01995378    69.52455884
 H     17   2   1     1.854436696509   124.60409113   253.38391118
 O      9   7   4     5.370114923055   132.79851125   246.62939697
 H     20   9   7     1.827278206854    44.43731220   192.83926472
 H     20   9   7     1.747868985015    75.81957898    65.37899108
 O      3   1   2     4.019212485828   172.28772008   205.74782544
 H     23   3   1     1.815219421297   144.83687714    92.77419673
 H     23   3   1     1.843233872565    76.27533269   184.46542353
 O     16  15   1     3.375211699108   171.52638524    72.96882939
 H     26  16  15     1.873022722678   107.88256189   162.11441789
 H     26  16  15     1.891048479556    86.06999252    61.49611100
 O     22  20   9     4.012009191850   148.80728118    47.24327200
 H     29  22  20     1.757343703431   116.67705822   213.88315850
 H     29  22  20     1.910960734052   116.61184600   352.50444006
 O      6   4   1     5.451491436442   131.26780088   248.50188978
 H     32   6   4     1.895481035748   114.84096033   157.85872701
 H     32   6   4     1.831085142260    66.41990051    62.93603290
 O     20   9   7     4.911434213251   118.53114904   305.75933212
 H     35  20   9     1.865955047608    22.97800551   131.27921521
 H     35  20   9     1.825714090833   120.97735880   196.83021493
 O     27  26  16     4.382575995473   154.36503662   135.61117094
 H     38  27  26     1.838675366703    91.72433321    98.74944277
 H     38  27  26     1.778452177481   106.05993174   206.53891854
 O     24  23   3     3.668454433345   163.06904920   294.27441386
 H     41  24  23     1.738650742681    91.28648805   292.40712401
 H     41  24  23     1.817775100526   100.92164771    35.47028714
 O     21  20   9     3.360154129164   164.17596551   211.98058450
 H     44  21  20     1.812660138805   139.26519440   279.72633018
 H     44  21  20     1.774632948278   115.48568384    86.42979722
 O     22  20   9     4.695959937120   118.11700177   191.55945182
 H     47  22  20     1.831182651919    99.97713080   338.74310704
 H     47  22  20     1.834300224131   139.61781589   107.80812004
 O     34  32   6     3.324092190900   165.42531195   235.84140045
 H     50  34  32     1.763429409178   101.85440334    51.84564697
 H     50  34  32     1.806839089718   148.81846059   205.46089171
 O     15   1   2     5.030648313938   151.91589066   100.25023018
 H     53  15   1     1.814629138016    17.49995797   307.91784085
 H     53  15   1     1.779255181101   120.26323144   331.77112224
 O     42  41  24     4.409869376158   158.46037632    97.24483426
 H     56  42  41     1.733920271139    72.96435157   287.73093700
 H     56  42  41     1.865859355152   168.42869247   209.05669971
 O     18  17   2     4.164520813374   141.70817978   277.13482031
 H     59  18  17     1.805455068764    91.31175772   232.70257350
 H     59  18  17     1.871783036398    95.67890874   337.78326374
 O     14  13  10     3.947764084562   149.98848454   240.84299818
 H     62  14  13     1.876261106615    88.99998498    58.97328016
 H     62  14  13     1.820229100483    81.65047906   310.75223695
 O     58  56  57     3.931084593400   138.93843151    62.49938498
 H     65  58  56     1.938236372068   114.26983273   211.88299533
 H     65  58  56     1.804465832446   102.20967093   330.94864509
 O     13  10   7     5.310668409390   134.71485801   332.37528167
 H     68  13  10     1.803674052753    87.68815753   170.04012458
 H     68  13  10     1.849036910972    19.96600801   331.39204954
 O     19  17   2     3.348656562076   168.74529287    19.22386111
 H     71  19  17     1.857995802295   132.68017690    97.51379064
 H     71  19  17     1.959765357957   106.98062325   318.32966396
 O     28  26  16     3.741228237300   157.88465608   104.59335179
 H     74  28  26     1.856169005805   123.86449588   151.87101919
 H     74  28  26     1.821013682028   129.23191380   299.67502709
 O     71  19  17     5.120774284810    82.10708275   225.48126415
 H     77  71  19     1.880728514444   105.58790256   134.03885553
 H     77  71  19     1.812857134963     4.76104282   215.01419173
 O     25  23   3     3.629159878149   167.48343596     3.71896150
 H     80  25  23     1.784866090971   127.28792836   315.73821984
 H     80  25  23     1.792153937636   101.37769310    68.74442894
 Q     63  62  14     6.656692747191    97.56921395    79.55735759
 Q     83  63  62     3.075554682397   101.41248426   329.92090527
 Q     84  83  63     1.632290260021    21.67499305   225.17173294
 Q     66  65  58     7.033285481954   160.56141749    37.84865914
 Q     86  66  65     2.916858246790   131.24313097   211.33292030
 Q     86  66  65     1.566536234063   126.99081386   178.96080070
 Q     75  74  28     8.301922002050   130.11551535   265.49578895
 Q     89  75  74     2.983254572970    65.96092245   297.84209882
 Q     90  89  75     1.601145672284    22.49699870    73.42693748
 Q     51  50  34    10.698403748253   109.47818270   266.24744137
 Q     92  51  50     3.104216716263    98.17871520   178.10540130
 Q     92  51  50     1.673768318385    99.59257632   201.17012097
 Q     88  86  66     6.426319287713   103.41019030   247.77141153
 Q     95  88  86     2.926697144587    40.56971428    84.30354924
 Q     96  95  88     1.592423674138    24.52925111   163.44319541
 Q     55  53  15    11.174882350974   115.60837450   184.29364542
 Q     98  55  53     2.794814872394    78.63318965   210.54702066
 Q     98  55  53     1.538589905240    53.03651637   215.66851495
 Q     77  71  19     8.598108544564   133.79685833   340.58095471
 Q    101  77  71     3.164713021712   125.29983018   266.72850762
 Q    101  77  71     1.682705359968   147.32721654   267.60765463
 Q     99  98  55    10.957625505669   103.66724749   288.58564592
 Q    104  99  98     2.902314213633    56.85517706    50.72929028
 Q    105 104  99     1.601034152474    25.85089312    50.04210310
 Q     60  59  18     5.163276829203   139.25736907    74.84487420
 Q    107  60  59     3.056803610944    59.49668683   208.38994329
 Q    107  60  59     1.649483045614    40.09565617   194.00353754
 Q     84  83  63     5.914088068061    99.72059814   105.40010205
 Q    110  84  83     2.956017355993   121.52070777   254.47126310
 Q    110  84  83     1.591638593574   100.09436797   242.22677871
 Q     96  95  88    11.410832382019   122.18496204   149.57354789
 Q    113  96  95     2.804508933280    61.57647846   359.82096106
 Q    114 113  96     1.562998871261    27.07199225   121.45182530
 Q     43  41  24     9.434522780299    91.65738383   160.70873230
 Q    116  43  41     2.962654269807    92.28888490   241.63664719
 Q    116  43  41     1.612037189246    70.39363177   230.90406602
 Q     49  47  22     5.620720293191   113.75915989   237.65584617
 Q    119  49  47     2.901698938518    48.99882043    86.71325520
 Q    119  49  47     1.577779868917    72.53295579    76.86455279
 Q     40  38  27     7.613462458989   121.15814065   193.86752895
 Q    122  40  38     2.964100348853   135.66671725   271.72788642
 Q    122  40  38     1.602594723626   110.50434634   269.30559506
 Q     93  92  51     5.218587437676   137.69566578   290.59120655
 Q    125  93  92     3.070150761966    66.67002625   171.30812948
 Q    125  93  92     1.628895697057    47.25366908   183.46177776
 Q     45  44  21     4.603374413731   167.88317458   344.38693324
 Q    128  45  44     2.907108890388    71.82205273   281.66513050
 Q    129 128  45     1.551878262755    25.08329770   292.01491011
 Q    100  98  55     3.638152265660    82.48521875    71.52229194
 Q    131 100  98     2.820823766878   148.99451003   294.02161816
 Q    131 100  98     1.568131137195   170.97215057   234.54658576
 Q    126 125  93     4.693982338458   125.36653323   215.90251208
 Q    134 126 125     3.015105274650    73.87372527    88.04807514
 Q    135 134 126     1.614361525719    22.67247547    11.10649827
 Q     83  63  62     6.970451512553    66.33493236   105.28440196
 Q    137  83  63     2.783355548603    38.54797399   275.46313062
 Q    137  83  63     1.553947894609    15.88925285   238.56325500
 Q     96  95  88     6.839503420800   146.08113707   199.90113082
 Q    140  96  95     3.024093253045    81.15375611   199.39787356
 Q    140  96  95     1.612701627218    78.92740168   221.98240209
 Q     56  42  41     7.693297668097    84.59675184   180.19655176
 Q    143  56  42     2.844900947569    64.03670285   351.95990088
 Q    143  56  42     1.568017269342    47.79321037   327.56006516
 Q     66  65  58     6.467309887975    85.24465903   279.54866571
 Q    146  66  65     2.816769764938    55.87916495   166.08906604
 Q    146  66  65     1.540097815343    78.17635372   154.18748910
 Q     92  51  50     6.739967284279    39.92382833    23.88377146
 Q    149  92  51     3.086739081334   129.26585075   340.06482158
 Q    150 149  92     1.658873889740    23.51627021   226.95035397
 Q     69  68  13     7.375477877708   151.58145743   237.89328583
 Q    152  69  68     2.764237233590   139.13612710   330.54502186
 Q    152  69  68     1.546345702318   136.65518069   288.16697171
 Q    111 110  84     7.947528529859   103.26301917   125.19911543
 Q    155 111 110     3.083266411951    53.43062508   356.29180469
 Q    156 155 111     1.662099809471    22.62732216   353.77162206
 Q     78  77  71     6.568477102065   119.42087131    63.70781815
 Q    158  78  77     2.950455017825    74.26968037   132.70214398
 Q    158  78  77     1.612480178315    77.47517393   157.86172128
 Q    108 107  60     4.630638839913   161.31609081   251.81105269
 Q    161 108 107     2.867904564028   102.84259714    59.74688796
 Q    161 108 107     1.578119334594    79.19003743    69.37978965
 Q    133 131 132     5.157013800738    89.13466889   229.59985614
 Q    164 133 131     2.989233763987   116.10261790   178.17022889
 Q    164 133 131     1.574040914563   124.91109903   154.43890781
 Q     33  32   6     9.586351769325   118.88715034   106.67257170
 Q    167  33  32     2.737625581458   143.68832846   307.14608682
 Q    167  33  32     1.538589905240   169.73797629   340.40508026
 Q    115 114 113     5.169635887414   120.30942573   257.21725175
 Q    170 115 114     3.005139918132   152.34263585   339.73070352
 Q    170 115 114     1.620984122343   130.04871843   329.95907000
 Q     48  47  22     4.887965778729   137.22456303   262.05598917
 Q    173  48  47     3.034937824167    71.72855638    55.97638219
 Q    174 173  48     1.625933367874    23.11452571   259.26249394
 Q     76  74  28     4.262620686901   147.82778337    48.60113289
 Q    176  76  74     2.995558676322    53.42594710   243.77553675
 Q    176  76  74     1.621314542076    57.10354386   213.45723803
 Q     95  88  86     6.531485125045   115.34552597   327.53054514
 Q    179  95  88     3.045861028178   123.69412600   100.70310487
 Q    180 179  95     1.635459440358    23.21340487    14.19408765
 Q     63  62  14     4.166235454756   134.93215564   166.05231026
 Q    182  63  62     3.055342968265    69.12089199   232.75327767
 Q    183 182  63     1.654778696862    23.17045211   295.17858616
 Q     64  62  14     5.831451127078   120.45305221    63.91732184
 Q    185  64  62     2.739060088232   122.12200537   175.01814690
 Q    186 185  64     1.491926515617    27.57938062   219.46081346
 Q    162 161 108     7.538325751563   135.25999276    84.51001728
 Q    188 162 161     2.768948583316   101.51874854   159.64732898
 Q    188 162 161     1.548422729046    74.97795935   152.39216703
 Q     39  38  27     7.137913616810   130.51151419   293.03592558
 Q    191  39  38     2.987082633985    56.28933643   300.12040421
 Q    192 191  39     1.610707491036    22.31573106    26.57252236
 Q    166 164 133     3.662072770965    92.73777050   311.26617777
 Q    194 166 164     2.982655994627   157.92272238   209.91509062
 Q    194 166 164     1.600030124408   160.31335978   143.75136379
 Q    167  33  32     3.994659351232    20.02289506   301.41403655
 Q    197 167  33     2.787842456806    95.13283914   332.60417988
 Q    198 197 167     1.513669453666    27.00946020     9.46787815
 Q    101  77  71     4.732358720997   130.91110655    95.43386012
 Q    200 101  77     3.150009654493    91.09674113   357.64051396
 Q    200 101  77     1.671633408947   110.50845769     0.88622338
 Q    168 167  33     4.154733845409    74.26416519    66.52540594
 Q    203 168 167     2.959759992140   100.00067438   271.81279493
 Q    204 203 168     1.599695308349    23.40103934   231.60438062
 Q    132 131 100     3.919029581624   133.02652563   320.16098179
 Q    206 132 131     2.928892625146    82.93395361    85.45832728
 Q    207 206 132     1.607489512744    25.31633955    30.93131816
 Q    125  93  92     5.868352749215   139.96887547    71.88190941
 Q    209 125  93     2.972161359552   138.04303387   317.98271622
 Q    209 125  93     1.596007695944   153.54554475   353.02436492
 Q    178 176  76     3.834142095400   123.69412843   225.09477155
 Q    212 178 176     3.046271351731   154.29025201   246.45704696
 Q    213 212 178     1.638949355109    23.71859071   260.46537236
 Q     78  77  71     3.982617441786   126.48551115   332.83559765
 Q    215  78  77     3.052068592038    66.68462634   157.37558584
 Q    215  78  77     1.629991489779    61.16230559   180.10503968
 Q    152  69  68     7.646295247665    91.30913206   188.80967932
 Q    218 152  69     2.726515307423   150.91515785   159.22332820
 Q    218 152  69     1.505863933720   142.80667862   215.02029750
 Q     35  20   9     3.732149312555   103.50837476    86.75881680
 Q    221  35  20     2.873440283987   151.39871878   148.94850824
 Q    221  35  20     1.580380575665   161.40005692    88.08735851
 Q     82  80  25     3.839865844728   110.52640793   163.19567290
 Q    224  82  80     2.829671647354   136.77501609   244.66355590
 Q    224  82  80     1.534639135425   150.90292157   282.10768537
 Q     94  92  51     3.644036866782   102.55936556    30.23537749
 Q    227  94  92     2.900714226879   143.35035042    47.91727974
 Q    227  94  92     1.600476436864   166.98088770    21.44477696
 Q    220 218 152     6.313325854261    93.47573265   142.00587146
 Q    230 220 218     2.961870682202    95.71352075    63.99766873
 Q    231 230 220     1.599695308349    23.12416102   174.26884192
 Q     62  14  13     3.345882728587   107.55752014   166.18034858
 Q    233  62  14     2.926636135506   165.40450564    29.52131193
 Q    233  62  14     1.591638593574   170.56492333   205.36427122
 Q    207 206 132     7.195019031749   134.09465563   162.05275341
 Q    236 207 206     2.711543000355    67.66329270   211.42795078
 Q    237 236 207     1.503371860409    27.47220889   159.88330145
 Q    117 116  43     6.452301013215   113.30048877   293.70600773
 Q    239 117 116     3.135351232315    67.71131163    42.83697955
 Q    240 239 117     1.643735889370    22.61636993   228.29330712
 Q    137  83  63     6.861475629260    95.99372478   130.27272900
 Q    242 137  83     2.740037730441   105.69729787   305.82878016
 Q    242 137  83     1.530678168476    83.98088768   290.51663617
 Q    214 213 212     3.764588690449   142.51469925   151.70746590
 Q    245 214 213     2.805527412204   160.58586717   270.18288302
 Q    245 214 213     1.534639135425   173.75360897   130.08205087
 Q    211 209 125     4.066644977415    99.72786368    25.50391807
 Q    248 211 209     2.931025543500   144.63202023   182.69608794
 Q    249 248 211     1.601480185120    25.79221463    98.90599798
 Q     95  88  86     6.510922435999   158.25095935    74.91897543
 Q    251  95  88     2.985827092457   129.61138124   194.61935482
 Q    251  95  88     1.616130204996   122.77230933   167.05441260
 Q    162 161 108     4.465755123604   104.57972688   353.04418566
 Q    254 162 161     2.952632832864   114.50160609   177.50501442
 Q    255 254 162     1.589730355214    23.89101357   133.01781578
 Q    209 125  93     8.010254628507   115.49157581   181.85408120
 Q    257 209 125     2.948517831836   103.86229825   226.29568510
 Q    257 209 125     1.594328688891   128.18622462   218.95474158
 Q     90  89  75     4.953858580220   147.37855368   254.33003459
 Q    260  90  89     2.967351450085    55.75699991   271.40821953
 Q    261 260  90     1.608044796022    22.86493836     4.40878224
 Q    145 143  56     4.053936062377    80.23200585   339.98774153
 Q    263 145 143     2.925171535822   127.50178234   294.81420003
 Q    263 145 143     1.595000503805   134.25573364   326.84953284
 Q    259 257 209     3.584407504416   101.68107589   280.43463077
 Q    266 259 257     2.836541245747   143.91845143   225.47210615
 Q    266 259 257     1.585006034648   169.01921283   195.57514744
 Q    119  49  47     6.925530459908   143.35304422   132.63873655
 Q    269 119  49     2.968735097226    37.01104103   175.13530301
 Q    270 269 119     1.603485796657    23.07221822   123.06611004
 Q    250 249 248     4.252051773661   110.68610608   137.42955217
 Q    272 250 249     2.941484838013   135.71049678   296.69706999
 Q    273 272 250     1.635459440358    25.98932965   110.52095258
 Q    173  48  47     4.755994316385   135.03153486   151.01507299
 Q    275 173  48     2.856300891355    52.70221944   218.16945504
 Q    275 173  48     1.570747819550    76.77178845   206.94280149
 Q     40  38  27     5.396119510532   127.08028473   121.44631109
 Q    278  40  38     2.868464841470   116.07068931    80.74568644
 Q    278  40  38     1.557735077991   129.04320072    53.70594582
 Q    233  62  14     4.393156045771    74.67600066   158.12184488
 Q    281 233  62     2.990010180597   175.98281666   289.74811312
 Q    281 233  62     1.573019657329   155.85185663   206.80590506
 Q     41  24  23     4.334893355811   106.36649024   175.89377374
 Q    284  41  24     2.797624502385   152.71615515   350.70407341
 Q    285 284  41     1.540097815343    25.32303660   163.89794278
 Q     97  96  95     4.157526337594    91.22083422   158.56545709
 Q    287  97  96     2.980979335834   158.93458379   348.10687023
 Q    288 287  97     1.569610667573    23.47533466   189.81628370
 Q    142 140  96     3.976066415522   119.43416201    49.20202570
 Q    290 142 140     2.722976674774   148.19640304    82.78626634
 Q    291 290 142     1.476165227310    28.54156278   153.93230522
 Q    122  40  38     4.229863965627    89.22929947   169.71961340
 Q    293 122  40     2.921078975209    87.63295538   277.43358096
 Q    294 293 122     1.567106028661    27.45470866    69.20804931
 Q    280 278  40     6.477158651959   134.79212462   302.44781534
 Q    296 280 278     2.858987646153    41.65625737    17.43458951
 Q    296 280 278     1.551648133256    53.88770702   347.30049735
 Q     80  25  23     4.386648265443    92.32305025   186.64592489
 Q    299  80  25     2.851733860035   106.94720330   213.91003499
 Q    300 299  80     1.560826847644    25.66016643   110.29395544
 Q    297 296 280     4.887089000454    89.60314614   141.89206281
 Q    302 297 296     2.855237988626   105.99324801   324.15688115
 Q    303 302 297     1.547961408396    27.07857802   213.85908372
 Q     89  75  74     4.625082997278    39.65490653   141.31051731
 Q    305  89  75     2.979121934329   108.47657237    60.13772531
 Q    306 305  89     1.617345050027    23.52613915   234.98237253
 Q    218 152  69     6.645121927775    64.65688397   142.99631903
 Q    308 218 152     2.816516196070    63.50782449    26.13410128
 Q    309 308 218     1.563113104689    26.13375601    78.01310208
 Q    152  69  68     4.120599725242    56.89579658   145.54108810
 Q    311 152  69     2.856800944036    79.20862954    47.83548453
 Q    312 311 152     1.563113104689    25.02265551   268.27243589
 Q     99  98  55     5.367820222332   167.70806843   169.97706617
 Q    314  99 100     2.827588569399    50.04961411   285.30453467
 Q    314  99 100     1.565966232140    23.52690004   291.40115345
 Q    300 299  80     4.519488554387   129.79734309   214.45793251
 Q    317 300 299     2.766238923996    86.46270676    86.79318123
 Q    318 317 300     1.532426915954    26.75185152    26.86969786
 Q    236 207 206     3.975168173917    71.15158226    10.84958825
 Q    320 236 207     2.880825356992    85.87276321   121.80667263
 Q    320 236 207     1.571429715748    66.86071835   137.42686318
 Q    287  97  96     4.093340485333    91.01959164   237.91075618
 Q    323 287  97     2.840504171349   135.99689035   322.48364910
 Q    324 323 287     1.559453484556    26.25024701   240.72566385
 Q    198 197 167     6.094828209181   120.87093244     9.83997796
 Q    326 198 197     2.659214665686   106.06706926    93.57581938
 Q    327 326 198     1.478099280190    30.00133957   125.60770037
 Q    315 314  99     4.237623952306   142.44122050   167.52335257
 Q    329 315 314     3.166687107500    61.96484696   339.24646140
 Q    330 329 315     1.661884942970    20.56335613    61.91377762
 Q    275 173  48     5.072568457012    90.21287558    25.22969298
 Q    332 275 173     2.937597357902    76.32072602   275.73658322
 Q    333 332 275     1.606267213833    24.45415825   344.71696169
 Q    108 107  60     5.156009624982   111.75200276   168.11601473
 Q    335 108 107     3.037349002418    58.33087821   286.45123445
 Q    335 108 107     1.586019573728    47.61739635   313.03647628
 Q    191  39  38     4.333822289574   151.50862603   160.77374222
 Q    338 191  39     3.022498656408    73.52268596   322.84127598
 Q    338 191  39     1.653699328997    59.87662011   346.26326965
 Q    312 311 152     4.280052397473   112.64496176    51.27466217
 Q    341 312 311     3.071429967279    73.88633830   124.90946290
 Q    342 341 312     1.649374794060    22.72295074   308.42961900
 Q    211 209 125     4.140915616641   107.05538922   111.33648073
 Q    344 211 209     2.715491084858   136.91211076   210.12405541
 Q    345 344 211     1.528460216104    27.83344721   173.92490567
 Q    232 231 230     4.425228624546    83.03741413   138.88354489
 Q    347 232 231     2.805145525941   154.14302163   102.06175669
 Q    347 232 231     1.554866846727   155.10915228    34.11846668
 Q    110  84  83     7.993251157764   116.90772498    83.10465066
 Q    350 110  84     2.926086996532    84.12855688    53.33503515
 Q    350 110  84     1.575401561048    71.81335556    75.60043707
 Q    135 134 126     3.772879754687    89.75538383    82.03826041
 Q    353 135 134     3.027161961374   159.50504919   195.45238843
 Q    354 353 135     1.587932271387    20.91325553   197.05268059
 Q    237 236 207     4.409059512532    95.76352654   299.12412860
 Q    356 237 236     2.882684154060    89.51543837   142.26157744
 Q    357 356 237     1.583879119444    25.80125730   296.47883537
 Q    271 270 269     4.324872660567   101.45288618   267.05267825
 Q    359 271 270     2.906801776548   113.80111068   117.15640710
 Q    360 359 271     1.572679090878    24.42203321   116.56053114
 Q    107  60  59     3.819023842059   148.71110838   230.66057744
 Q    362 107  60     2.960182250550   122.32543713   136.46466870
 Q    363 362 107     1.627689473009    24.65974752    34.84448450
 Q     38  27  26     4.140656892961   111.36779151   342.96362551
 Q    365  38  27     2.817657076274   139.84942082    12.18746626
 Q    365  38  27     1.562998871261   165.92605893   356.16862664
 Q    354 353 135     5.315205389270   100.49882990   295.89458014
 Q    368 354 353     3.195816875715    57.20478851   167.75052091
 Q    369 368 354     1.684296270184    21.37810330   131.87710631
 Q    302 297 296     4.071384147048   145.33591967   176.00863633
 Q    371 302 297     2.849980180081   137.20808406   234.02739932
 Q    371 302 297     1.534755479698   159.16870775   264.46348062
 Q    274 273 272     4.241330231417    91.89405521   256.12595855
 Q    374 274 273     2.752131641230   135.77844281    52.14458003
 Q    374 274 273     1.543224920726   161.75172577    28.33728815
 Q     37  35  20     4.302977364450   128.98841888   182.80066439
 Q    377  37  35     2.872508044958    99.74730522   210.04227917
 Q    377  37  35     1.527525377964    75.07355204   214.43340759
 Q    244 242 137     6.749418197793   103.18524755   260.58835551
 Q    380 244 242     2.906187451505     2.97046965   248.86687328
 Q    380 244 242     1.562656120874    24.91952489   194.63949915
 Q    115 114 113     3.972202535475   136.97536218   179.97926181
 Q    383 115 114     2.897203471679   135.70446667   232.41033080
 Q    384 383 115     1.584780715714    25.71474382   161.03854365
 Q    289 288 287     3.982662274673   115.52468556   191.23749899
 Q    386 289 288     2.913428232966   138.96714371   275.50179860
 Q    386 289 288     1.544497111457   159.25152151   302.92118687
 Q     86  66  65     4.655826544677    84.87640054   318.38171189
 Q    389  86  66     2.887944248664    88.74448045     1.68493677
 Q    389  86  66     1.535802181545    64.17055396     4.95404902
 Q    389  86  66     4.859389508452   125.88034247   186.80694056
 Q    392 389  86     2.993054177737    67.88034343   210.83271381
 Q    392 389  86     1.575854848803    47.92319612   195.60862995
 Q    393 392 389     4.019079208821   102.33648787   279.66804432
 Q    395 393 392     2.990607286980    69.81821792   211.29860151
 Q    396 395 393     1.633930258687    24.25038276   163.50926790
 Q    214 213 212     3.934671205179    91.65327227   215.39255514
 Q    398 214 213     2.892947909791   149.99054101   344.22332773
 Q    398 214 213     1.583428128797   172.69699574    25.56881244
 Q    283 281 233     4.288304514533    94.68848667   299.05063880
 Q    401 283 281     2.901206624477   143.29142360    84.76670638
 Q    401 283 281     1.567561715215   151.93116639   127.11590345
 Q    149  92  51     9.009971646142    69.77123454   202.19998608
 Q    404 149  92     2.994604828606    42.48792677    87.30346612
 Q    404 149  92     1.622745583469    41.62075258    51.64883591
 Q    346 345 344     5.597578065456   112.89542998   146.64378929
 Q    407 346 345     2.864789916219   118.10316361    96.59206525
 Q    408 407 346     1.574381186427    27.73474423   272.66858172
 Q    149  92  51     3.877301748998    50.50903914   151.20055237
 Q    410 149  92     3.069859959147    87.40000174   285.86181703
 Q    410 149  92     1.655210246927    74.48240559   306.52292528
 Q    202 200 101     4.082202123230   115.25895380   112.86942436
 Q    413 202 200     2.846469578905   154.47889324   265.31470197
 Q    413 202 200     1.548307411769   143.03648487   218.77187248
 Q    348 347 232     5.991027942990   137.08385053   317.02071237
 Q    416 348 347     3.047150430430    59.74782080   124.67815654
 Q    416 348 347     1.653159380790    76.23951217   107.51734160
 Q    168 167  33     4.824134388066   131.29282300   329.88856600
 Q    419 168 167     2.756280716068    55.37075244   225.50324148
 Q    419 168 167     1.573019657329    38.91952324   192.06047983
 Q     35  20   9     3.245766234204   102.62630999   319.20575110
 Q    422  35  20     2.971440369481   157.09979775     2.50840605
 Q    422  35  20     1.606489519171   172.45266188   280.06424350
 Q    415 413 202     3.644281852285    98.07321566   266.58973872
 Q    425 415 413     2.934069880039   140.74676096    57.54795513
 Q    426 425 415     1.613587118912    26.45820324   185.41444035
 Q    173  48  47     4.519962618326    95.15327671   221.46919613
 Q    428 173  48     3.075438568959    66.97881684    88.91548261
 Q    428 173  48     1.642757960147    51.91343061   107.00126158
 Q    189 188 162     6.293497342638    89.82388134   179.64798469
 Q    431 189 188     2.850919785639   113.18636021   324.81397516
 Q    431 189 188     1.534988141790   101.94927915   301.03599125
 Q    305  89  75     4.046573960113    90.74014039   239.98463095
 Q    434 305  89     3.030522167894    97.33790224   318.67458319
 Q    435 434 305     1.633820976657    23.47059671   308.58464816
 Q    179  95  88     5.387078586881    90.41461827   285.08416949
 Q    437 179  95     2.899298117965    57.19168089    46.68366761
 Q    437 179  95     1.571429715748    33.13806830    44.74552916
 Q    432 431 189     5.567128058890   116.75805483   211.84991854
 Q    440 432 431     3.047619168722    72.55162505   155.45546927
 Q    440 432 431     1.621754996999    92.87705432   144.96032420
 Q     86  66  65     3.580420176296    29.46197453   199.75870394
 Q    443  86  66     2.719236455635   121.27304214   174.86301480
 Q    443  86  66     1.506812210850   147.14444375   158.60060044
 Q    153 152  69     4.325202929576   135.45472923    93.76346270
 Q    446 153 152     2.836163535466    62.55931073   207.25122064
 Q    446 153 152     1.560483620186    52.81935168   235.99495310
 Q    188 162 161     5.727148570655   124.40584181     7.06640363
 Q    449 188 162     3.012913353755    37.41200920   246.70235880
 Q    449 188 162     1.601480185120    22.77761020   209.06597588
 Q     77  71  19     3.347856653658   140.66089324   355.40830374
 Q    452  77  71     2.897696465850   137.63533358   110.50803092
 Q    453 452  77     1.581622880237    24.97303341   137.62744128
 Q     32   6   4     3.954271690382    89.37259400   253.22574702
 Q    455  32   6     2.792577920836   165.36365656   334.86332046
 Q    455  32   6     1.540561490746   152.20816362   262.68112662
 Q    384 383 115     3.692178625316   153.48959424   300.72263514
 Q    458 384 383     2.983493970681    79.15104774   262.17947810
 Q    459 458 384     1.589281024975    22.99266227   247.42564686
 Q    450 449 188     4.623808843115   158.32968371   124.49025915
 Q    461 450 449     2.687732707650    73.77786650   308.51479671
 Q    462 461 450     1.493003243927    29.55336395     2.86368849
 Q    157 156 155     3.651868251217   113.66340917   178.69901568
 Q    464 157 156     3.108987175895   149.74561920   124.59264672
 Q    464 157 156     1.623075644610   168.90880246   118.18039717
 Q    205 204 203     4.172744666327    98.07907207   154.42272794
 Q    467 205 204     2.810296611941   127.40661916   242.94554354
 Q    468 467 205     1.541025026635    25.78301332   190.38856610
 Q    243 242 137     4.370377273960    95.83303987    28.48604162
 Q    470 243 242     2.848726890584   105.94751092   182.87204595
 Q    470 243 242     1.587932271387   127.57650606   163.12913854
 Q    207 206 132     6.106476830457   106.08458751    63.66731777
 Q    473 207 206     2.858987646153    30.48987469     2.27597362
 Q    474 473 207     1.576081443793    25.31894694   110.52987917
 Q     55  53  15     4.244907087706   145.37011422   172.62031739
 Q    476  55  53     2.986185872474    91.39312131   218.99441845
 Q    477 476  55     1.608377873968    23.24257645   285.39962971
 Q    270 269 119     4.595610372494   144.00444027   272.68616336
 Q    479 270 269     2.941059895150    64.89387521    19.51362427
 Q    479 270 269     1.576647788791    55.50799125    45.51800421
 Q    438 437 179     4.909325193435   128.80321481   156.63897497
 Q    482 438 437     2.944639636618    75.90130239   142.63933663
 Q    483 482 438     1.592423674138    24.65286476    39.66473706
 Q    181 180 179     3.908810689807   102.68506595   238.01213462
 Q    485 181 180     2.644063856797   138.51855022   331.01731792
 Q    486 485 181     1.508233508645    29.31612231   167.68767632
 Q    320 236 207     4.883763119575   150.61981815   346.09134543
 Q    488 320 236     2.873626695501    67.30935641   333.98253921
 Q    489 488 320     1.578911137342    25.70619259    39.57818561
 Q    241 240 239     4.154475982272    88.36984247   126.44857541
 Q    491 241 240     2.998775672426   140.04876712   198.64296247
 Q    492 491 241     1.622415455181    22.66472500   192.37572484
 Q    318 317 300     3.526757563492   100.17057559    89.11701940
 Q    494 318 317     3.002524478195    79.58012311   138.45316854
 Q    495 494 318     1.620984122343    25.20977074   221.37379480
 Q     73  71  19     3.829901946197   151.14728223   143.17906888
 Q    497  73  71     2.775389505216    82.62265422   198.38671168
 Q    498 497  73     1.535569642793    27.16355027   317.99234611
 Q    220 218 152     5.104849529448   125.37118929   337.49931996
 Q    500 220 218     2.901145079347   141.39071630   183.01682721
 Q    501 500 220     1.590628634904    26.46647852    12.68552468
 Q    461 450 449     4.531010029473   131.62501083   112.56698099
 Q    503 461 450     2.896463823091    75.26256654   246.62327711
 Q    503 461 450     1.552568446584    63.30720667   268.78209016
 Q    130 129 128     3.925448366262   102.76777147   216.64236343
 Q    506 130 129     2.961207484581   142.24568382   117.72929978
 Q    506 130 129     1.609376694204   161.52377308   147.15253660
 Q    449 188 162     4.526081481416   165.47285777    16.85542557
 Q    509 449 451     2.754206959946    91.72532050   219.98483704
 Q    509 449 451     1.501470361643    73.23870533   201.00394820
 Q    240 239 117     4.234589129320   175.14904237   162.13119714
 Q    512 240 241     2.951423134013    66.43121267   155.99703924
 Q    512 240 241     1.603819821408    61.43379813   182.60273015
 Q    411 410 149     3.970808819594   122.25609883     5.40413165
 Q    515 411 410     2.788610916174   120.09427518   273.78963044
 Q    515 411 410     1.489411122489   111.71673123   244.60774755
 Q    139 137  83     3.846231050536   119.13240962   259.81883837
 Q    518 139 137     2.947185277847   166.73605574   168.78252002
 Q    519 518 139     1.577100718357    23.79873930   178.73445805
 Q    286 285 284     4.165463953477    83.11989351   265.11317657
 Q    521 286 285     3.086796926058   160.63076511   106.79374413
 Q    521 286 285     1.649699527411   152.09864825   162.43355223
 Q    268 266 267     4.797820765249    97.40895511   233.14640992
 Q    524 268 266     2.910669042810   123.76072315   344.03327757
 Q    525 524 268     1.564140830113    24.91884620   193.11077781
 Q    267 266 259     5.325743118736   160.76711467    72.69304914
 Q    527 267 266     2.861484688113   105.25436035    78.60308477
 Q    528 527 267     1.581284166692    26.52555928   174.29646424
 Q    241 240 239     3.961534897691   104.44290107   197.16513341
 Q    530 241 240     2.942819973250   126.26551624   281.14563187
 Q    531 530 241     1.571997736629    23.80842777   157.97331772
 Q    264 263 145     4.640460992151   131.63868281    83.98559556
 Q    533 264 263     2.899421285327    82.49511804    64.86385432
 Q    533 264 263     1.573814025781   107.81233790    73.18032908
 Q    427 426 425     3.974763898969    85.59639320   255.82712493
 Q    536 427 426     2.873191716488   163.74759099   175.59542308
 Q    536 427 426     1.583991847042   161.45403037    81.71692924
 Q    141 140  96     6.038850417325   141.81832456   121.27306261
 Q    539 141 140     2.800176265129    56.72249792    77.47992303
 Q    540 539 141     1.561169999643    26.72380510     2.91407613
 Q    368 354 353     3.922399615238   124.55293545   308.80326799
 Q    542 368 354     2.959156661316    87.64248462   113.79194113
 Q    543 542 368     1.574381186427    22.18818489   308.18320300
 Q    140  96  95     3.917434636931    69.29251345   105.66746378
 Q    545 140  96     2.885098799873   122.50819985   340.08686724
 Q    545 140  96     1.564483255226   132.57400072     6.98254187
 Q    328 327 326     3.857541610498   131.87052782   218.72027492
 Q    548 328 327     2.986544609391   135.46861966    97.50625635
 Q    548 328 327     1.616130204996   158.69757500   104.17873511
 Q    340 338 191     6.536868356977    90.10599426   116.62219878
 Q    551 340 338     2.922728905413    15.30253368   188.56670815
 Q    552 551 340     1.583428128797    25.96917971   186.56533042
 Q    327 326 198     4.530812990485   130.76694808   281.56934627
 Q    554 327 326     2.940877757983    85.91963560   123.04557849
 Q    554 327 326     1.594104687669    68.10547859   140.95102936
 Q    133 131 132     4.232016256881   115.03127705   150.93284846
 Q    557 133 131     3.112373779378   149.51355169   319.44347344
 Q    558 557 133     1.647858525625    21.63702692   233.81266875
 Q    306 305  89     5.287351063255   132.41600012    21.65669271
 Q    560 306 305     2.660825660179    79.55535576   165.30791514
 Q    561 560 306     1.510126491516    29.44093990   341.39140954
 Q    170 115 114     3.613974629607    93.80517236   103.91724633
 Q    563 170 115     2.827335970813    71.98301100   108.27454008
 Q    563 170 115     1.554062793341    68.97729890    81.76735670
 Q    309 308 218     4.125796271509   108.60548184    77.81637275
 Q    566 309 308     2.799155839180   129.56056741    40.67419391
 Q    566 309 308     1.543224920726   155.30576497    46.58409171
 Q    257 209 125     4.662724523454    62.39933797   103.88764626
 Q    569 257 209     2.741275576712   105.44985720   125.15642333
 Q    570 569 257     1.535918437719    27.43765026   181.79480966
 Q    510 509 449     4.359782900196   146.91128788    75.12069704
 Q    572 510 509     3.037584136848    71.82092129   138.48421617
 Q    572 510 509     1.633711687318    61.30735250   115.07574559
 Q    426 425 415     4.652910994332   148.17757802   326.14983550
 Q    575 426 425     2.673077567304    72.08074684   133.69934921
 Q    575 426 425     1.517674812168    46.09871909   118.36725404
 Q    156 155 111     3.939433166575   168.50556923   159.65081926
 Q    578 156 157     2.880515440864    56.69574879    98.68350377
 Q    578 156 157     1.555670484535    57.89827537   129.30258124
 Q    125  93  92     3.861473983862   166.04383305   223.32932698
 Q    581 125 127     2.986006487854    75.44933737   157.49871101
 Q    582 581 125     1.595112445448    23.45219714    65.81188148
 Q    583 582 581     3.670789975041    81.50553959    86.72892413
 Q    584 583 582     2.790531138760   111.30919068   300.37719752
 Q    585 584 583     1.552453437254    26.91745627   184.36543698
 Q    103 101  77     5.672012282671   131.30070067   228.05120838
 Q    587 103 101     2.851483400359    74.47826876   253.13214126
 Q    587 103 101     1.539286047303    95.04032392   266.48895096
 Q    428 173  48     4.047809258880   145.61830227   245.30255174
 Q    590 428 173     2.950999622261    94.75188248   101.28772350
 Q    590 428 173     1.594328688891    79.42361769    84.10149454
 Q    388 386 289     3.774251943290   124.12654986   121.22709196
 Q    593 388 386     3.074277193377   128.31607296   288.88315001
 Q    593 388 386     1.657043080851   150.88252487   273.86509657
 Q    175 174 173     3.387884232152    98.15836958   198.62214248
 Q    596 175 174     2.956500543010   128.78358727    28.46226926
 Q    597 596 175     1.608044796022    24.33741215   162.36990647
 Q    229 227 228     4.273790185795   106.05719788   144.82079136
 Q    599 229 227     3.291000245763   158.93463925   277.98871399
 Q    600 599 229     1.696127899718    18.56130900   158.78501229
 Q     74  28  26     3.611948401834    91.72183077    43.87428018
 Q    602  74  28     2.899729180844   155.49294012    62.09657077
 Q    602  74  28     1.559911406599   174.93120222   347.15632032
 Q    198 197 167     4.924649509563   152.46903568   190.85141415
 Q    605 198 197     2.709962156029    73.50173716   256.00411439
 Q    606 605 198     1.513433514228    28.68933419    51.98565214
 Q    226 224  82     3.458663480614   109.38762260   170.21630107
 Q    608 226 224     2.962955594476   157.63329593   217.80671228
 Q    608 226 224     1.613365791551   174.94225617   118.19226898
 Q    188 162 161     3.677205065947    46.34483609    63.75073657
 Q    611 188 162     2.774553030912   119.68534358   317.90201022
 Q    612 611 188     1.510126491516    26.55744254   222.04420956
 Q    258 257 209     3.417113969892   131.26669987    72.19532931
 Q    614 258 257     2.913734648364    76.34512441   197.05727757
 Q    615 614 258     1.585681799350    26.45720695    83.62113944
 Q    553 552 551     4.277840796634    99.71859021   214.27182530
 Q    617 553 552     2.947791058881   148.28478309   322.49855094
 Q    617 553 552     1.591638593574   157.89462585     9.09140029
 Q    605 198 197     3.571282423985   103.34443448    99.28826807
 Q    620 605 198     3.039699528232    95.22436576   171.16924256
 Q    621 620 605     1.624834838346    22.76740827   331.52555877

---------------------
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  82Q    basis set group =>   4
Atom  83Q    basis set group =>   4
Atom  84Q    basis set group =>   4
Atom  85Q    basis set group =>   4
Atom  86Q    basis set group =>   4
Atom  87Q    basis set group =>   4
Atom  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4

-------------------------
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  82Q    basis set group =>   4
Atom  83Q    basis set group =>   4
Atom  84Q    basis set group =>   4
Atom  85Q    basis set group =>   4
Atom  86Q    basis set group =>   4
Atom  87Q    basis set group =>   4
Atom  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4

-------------------------------------
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 final070.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   2212
Number of shells                            ...    884
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            ...   1966
   # of shells in Aux-J                     ...    690
   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 (  0.3 sec) Dimension = 884
Calculating pre-screening integrals (ORCA)  ... done (  0.4 sec) Dimension = 716
Organizing shell pair data                  ... done (  1.8 sec)
Shell pair information
Total number of shell pairs                 ...    391170
Shell pairs after pre-screening             ...    166521
Total number of primitive shell pairs       ...    549922
Primitive shell pairs kept                  ...    198761
          la=0 lb=0:  43738 shell pairs
          la=1 lb=0:  47353 shell pairs
          la=1 lb=1:  12883 shell pairs
          la=2 lb=0:  25073 shell pairs
          la=2 lb=1:  14177 shell pairs
          la=2 lb=2:   3857 shell pairs
          la=3 lb=0:   9930 shell pairs
          la=3 lb=1:   5767 shell pairs
          la=3 lb=2:   3085 shell pairs
          la=3 lb=3:    658 shell pairs

Calculating one electron integrals          ... done (  0.8 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3382.821853068769 Eh

SHARK setup successfully completed in   5.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 232.7 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 1966
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final070.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  270
 Basis Dimension        Dim             .... 2044
 Nuclear Repulsion      ENuc            ....   3382.8218530688 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                        ... 5.404e-06
Time for diagonalization                   ...    0.685 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.768 sec
Total time needed                          ...    1.481 sec

Time for model grid setup =    1.536 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    269.968019050
     EX              =   -233.259127498
     EC              =     -9.197154603
     EX+EC           =   -242.456282101
Transforming the Hamiltonian                       ... done (   0.4 sec)
Diagonalizing the Hamiltonian                      ... done (   0.8 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   4.8 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                  ...   350320
Total number of batches                      ...     5635
Average number of points per batch           ...       62
Average number of grid points per atom       ...      563
Time for grid setup =    5.286 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                  ...    44661
Total number of batches                      ...      905
Average number of points per batch           ...       49
Average number of grid points per atom       ...       72
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                  ...    97859
Total number of batches                      ...     1690
Average number of points per batch           ...       57
Average number of grid points per atom       ...      157
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                  ...   209170
Total number of batches                      ...     3430
Average number of points per batch           ...       60
Average number of grid points per atom       ...      336
UseSFitting                                  ... on

Time for X-Grid setup             =    8.827 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.183 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2162.3589518034   0.000000000000 0.42537925  0.00077197  0.4067965 0.7000
  1  -2163.5675200707  -1.208568267291 0.30848013  0.00054434  0.1575674 0.7000
                               ***Turning on DIIS***
  2  -2163.9523376495  -0.384817578796 0.14953320  0.00055222  0.0379962 0.0000
  3  -2164.6482928591  -0.695955209607 0.30992438  0.00045240  0.0893372 0.0000
  4  -2164.7789732546  -0.130680395573 0.07164503  0.00011876  0.0172646 0.0000
  5  -2164.7831468270  -0.004173572397 0.02046697  0.00003635  0.0046502 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  -2164.78342482  -0.0002779944  0.000202  0.000202  0.004037  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2164.78350674  -0.0000819155  0.000089  0.000251  0.005742  0.000033
  8  -2164.78350842  -0.0000016812  0.000083  0.000082  0.001160  0.000007
  9  -2164.78351307  -0.0000046470  0.000016  0.000052  0.001273  0.000007
 10  -2164.78351314  -0.0000000718  0.000011  0.000011  0.000275  0.000001
 11  -2164.78351320  -0.0000000621  0.000003  0.000011  0.000466  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -47.427861957 Eh
New exchange energy                            =    -47.427824402 Eh
Exchange energy change after final integration =      0.000037555 Eh
Total energy after final integration           =  -2164.783475677 Eh
Final COS-X integration done in                =    53.636 sec

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

Total Energy       :        -2164.78347568 Eh          -58906.75313 eV

Components:
Nuclear Repulsion  :         3382.82185307 Eh           92051.26242 eV
Electronic Energy  :        -5547.60532875 Eh         -150958.01555 eV
One Electron Energy:        -9829.99268467 Eh         -267487.69976 eV
Two Electron Energy:         4282.38735592 Eh          116529.68421 eV
Max COSX asymmetry :            0.00001157 Eh               0.00031 eV

Virial components:
Potential Energy   :        -4144.39916520 Eh         -112774.83465 eV
Kinetic Energy     :         1979.61568952 Eh           53868.08151 eV
Virial Ratio       :            2.09353724


DFT components:
N(Alpha)           :      134.999954001017 electrons
N(Beta)            :      134.999954001017 electrons
N(Total)           :      269.999908002034 electrons
E(X)               :     -188.881158381062 Eh       
E(C)               :      -10.922390849568 Eh       
E(XC)              :     -199.803549230629 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.2663e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5570e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9602e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3849e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final070.orca.gbw) ****
             **** DENSITY final070.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final070.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final070.orca.gbw) ****
             **** DENSITY final070.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.202442      -522.5250 
   1   2.0000     -19.176565      -521.8209 
   2   2.0000     -19.173827      -521.7464 
   3   2.0000     -19.172356      -521.7063 
   4   2.0000     -19.166879      -521.5573 
   5   2.0000     -19.166604      -521.5498 
   6   2.0000     -19.155104      -521.2369 
   7   2.0000     -19.153877      -521.2035 
   8   2.0000     -19.149973      -521.0972 
   9   2.0000     -19.145321      -520.9707 
  10   2.0000     -19.144535      -520.9493 
  11   2.0000     -19.136728      -520.7369 
  12   2.0000     -19.132446      -520.6203 
  13   2.0000     -19.132370      -520.6182 
  14   2.0000     -19.130924      -520.5789 
  15   2.0000     -19.128811      -520.5214 
  16   2.0000     -19.128481      -520.5124 
  17   2.0000     -19.127827      -520.4946 
  18   2.0000     -19.125879      -520.4416 
  19   2.0000     -19.124135      -520.3942 
  20   2.0000     -19.123960      -520.3894 
  21   2.0000     -19.108751      -519.9755 
  22   2.0000     -19.106704      -519.9199 
  23   2.0000     -19.106402      -519.9116 
  24   2.0000     -10.204799      -277.6867 
  25   2.0000     -10.197391      -277.4851 
  26   2.0000     -10.169192      -276.7178 
  27   2.0000     -10.149127      -276.1718 
  28   2.0000      -1.069047       -29.0902 
  29   2.0000      -1.052527       -28.6407 
  30   2.0000      -1.050083       -28.5742 
  31   2.0000      -1.046877       -28.4870 
  32   2.0000      -1.045882       -28.4599 
  33   2.0000      -1.043018       -28.3820 
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 930   0.0000       2.146813        58.4178 
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 933   0.0000       2.152963        58.5851 
 934   0.0000       2.154631        58.6305 
 935   0.0000       2.156204        58.6733 
 936   0.0000       2.159015        58.7498 
 937   0.0000       2.160263        58.7837 
 938   0.0000       2.165664        58.9307 
 939   0.0000       2.167347        58.9765 
 940   0.0000       2.168360        59.0041 
 941   0.0000       2.169481        59.0346 
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 946   0.0000       2.181394        59.3587 
 947   0.0000       2.184240        59.4362 
 948   0.0000       2.184831        59.4523 
 949   0.0000       2.186773        59.5051 
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 955   0.0000       2.201668        59.9104 
 956   0.0000       2.204198        59.9793 
 957   0.0000       2.208033        60.0836 
 958   0.0000       2.208773        60.1038 
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 963   0.0000       2.222033        60.4646 
 964   0.0000       2.222478        60.4767 
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 996   0.0000       2.314088        62.9695 
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 1005   0.0000       2.341515        63.7159 
 1006   0.0000       2.342332        63.7381 
 1007   0.0000       2.347197        63.8705 
 1008   0.0000       2.348375        63.9025 
 1009   0.0000       2.351960        64.0001 
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 1018   0.0000       2.385038        64.9002 
 1019   0.0000       2.389419        65.0194 
 1020   0.0000       2.391867        65.0860 
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 1022   0.0000       2.403769        65.4099 
 1023   0.0000       2.404818        65.4384 
 1024   0.0000       2.405991        65.4703 
 1025   0.0000       2.408081        65.5272 
 1026   0.0000       2.413491        65.6744 
 1027   0.0000       2.416989        65.7696 
 1028   0.0000       2.420468        65.8643 
 1029   0.0000       2.423492        65.9466 
 1030   0.0000       2.424421        65.9718 
 1031   0.0000       2.430491        66.1370 
 1032   0.0000       2.435742        66.2799 
 1033   0.0000       2.438086        66.3437 
 1034   0.0000       2.442345        66.4596 
 1035   0.0000       2.448025        66.6142 
 1036   0.0000       2.454336        66.7859 
 1037   0.0000       2.455761        66.8246 
 1038   0.0000       2.461367        66.9772 
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 1040   0.0000       2.468290        67.1656 
 1041   0.0000       2.470554        67.2272 
 1042   0.0000       2.479770        67.4780 
 1043   0.0000       2.484378        67.6034 
 1044   0.0000       2.487989        67.7016 
 1045   0.0000       2.489235        67.7355 
 1046   0.0000       2.491596        67.7998 
 1047   0.0000       2.500283        68.0362 
 1048   0.0000       2.507827        68.2414 
 1049   0.0000       2.509898        68.2978 
 1050   0.0000       2.515693        68.4555 
 1051   0.0000       2.522000        68.6271 
 1052   0.0000       2.525249        68.7155 
 1053   0.0000       2.530809        68.8668 
 1054   0.0000       2.537544        69.0501 
 1055   0.0000       2.538263        69.0696 
 1056   0.0000       2.542568        69.1868 
 1057   0.0000       2.551709        69.4355 
 1058   0.0000       2.556749        69.5727 
 1059   0.0000       2.559468        69.6467 
 1060   0.0000       2.561990        69.7153 
 1061   0.0000       2.567652        69.8694 
 1062   0.0000       2.570077        69.9354 
 1063   0.0000       2.576168        70.1011 
 1064   0.0000       2.579081        70.1804 
 1065   0.0000       2.586494        70.3821 
 1066   0.0000       2.597014        70.6683 
 1067   0.0000       2.600894        70.7739 
 1068   0.0000       2.606469        70.9256 
 1069   0.0000       2.612231        71.0824 
 1070   0.0000       2.622129        71.3518 
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 1073   0.0000       2.634733        71.6947 
 1074   0.0000       2.638924        71.8088 
 1075   0.0000       2.641217        71.8712 
 1076   0.0000       2.649160        72.0873 
 1077   0.0000       2.652380        72.1749 
 1078   0.0000       2.658248        72.3346 
 1079   0.0000       2.664395        72.5019 
 1080   0.0000       2.667155        72.5770 
 1081   0.0000       2.674299        72.7714 
 1082   0.0000       2.684288        73.0432 
 1083   0.0000       2.686473        73.1026 
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 1089   0.0000       2.737730        74.4974 
 1090   0.0000       2.745682        74.7138 
 1091   0.0000       2.757549        75.0367 
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 1093   0.0000       2.777407        75.5771 
 1094   0.0000       2.785218        75.7896 
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 1117   0.0000       3.106516        84.5326 
 1118   0.0000       3.125139        85.0394 
 1119   0.0000       3.134321        85.2892 
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 1125   0.0000       3.196435        86.9794 
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 1138   0.0000       3.284453        89.3745 
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 1140   0.0000       3.292656        89.5977 
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 1143   0.0000       3.315662        90.2238 
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 1149   0.0000       3.347086        91.0788 
 1150   0.0000       3.351917        91.2103 
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 1224   0.0000       3.630138        98.7811 
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 1295   0.0000       3.875217       105.4500 
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 1343   0.0000       4.006577       109.0245 
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 1346   0.0000       4.016700       109.3000 
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 1357   0.0000       4.045943       110.0957 
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 1359   0.0000       4.052147       110.2645 
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 1364   0.0000       4.066518       110.6556 
 1365   0.0000       4.069630       110.7403 
 1366   0.0000       4.072974       110.8313 
 1367   0.0000       4.075076       110.8884 
 1368   0.0000       4.076353       110.9232 
 1369   0.0000       4.079512       111.0092 
 1370   0.0000       4.084321       111.1400 
 1371   0.0000       4.087096       111.2155 
 1372   0.0000       4.088756       111.2607 
 1373   0.0000       4.092018       111.3495 
 1374   0.0000       4.094102       111.4062 
 1375   0.0000       4.095933       111.4560 
 1376   0.0000       4.100762       111.5874 
 1377   0.0000       4.105850       111.7259 
 1378   0.0000       4.106891       111.7542 
 1379   0.0000       4.112747       111.9135 
 1380   0.0000       4.115490       111.9882 
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 1382   0.0000       4.120013       112.1112 
 1383   0.0000       4.122079       112.1675 
 1384   0.0000       4.126517       112.2882 
 1385   0.0000       4.128124       112.3320 
 1386   0.0000       4.129450       112.3680 
 1387   0.0000       4.136016       112.5467 
 1388   0.0000       4.137045       112.5747 
 1389   0.0000       4.141348       112.6918 
 1390   0.0000       4.143012       112.7371 
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 1392   0.0000       4.150875       112.9510 
 1393   0.0000       4.152808       113.0036 
 1394   0.0000       4.156745       113.1108 
 1395   0.0000       4.157661       113.1357 
 1396   0.0000       4.162484       113.2669 
 1397   0.0000       4.163327       113.2899 
 1398   0.0000       4.163835       113.3037 
 1399   0.0000       4.169046       113.4455 
 1400   0.0000       4.172377       113.5361 
 1401   0.0000       4.177930       113.6873 
 1402   0.0000       4.182913       113.8228 
 1403   0.0000       4.187524       113.9483 
 1404   0.0000       4.190442       114.0277 
 1405   0.0000       4.192614       114.0868 
 1406   0.0000       4.195773       114.1728 
 1407   0.0000       4.198446       114.2455 
 1408   0.0000       4.201168       114.3196 
 1409   0.0000       4.206565       114.4665 
 1410   0.0000       4.209548       114.5476 
 1411   0.0000       4.212739       114.6345 
 1412   0.0000       4.215666       114.7141 
 1413   0.0000       4.218478       114.7906 
 1414   0.0000       4.223385       114.9242 
 1415   0.0000       4.228441       115.0617 
 1416   0.0000       4.230844       115.1271 
 1417   0.0000       4.233062       115.1875 
 1418   0.0000       4.236624       115.2844 
 1419   0.0000       4.239179       115.3539 
 1420   0.0000       4.241025       115.4042 
 1421   0.0000       4.244621       115.5020 
 1422   0.0000       4.250881       115.6724 
 1423   0.0000       4.259195       115.8986 
 1424   0.0000       4.262078       115.9770 
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 1427   0.0000       4.272260       116.2541 
 1428   0.0000       4.274845       116.3244 
 1429   0.0000       4.280764       116.4855 
 1430   0.0000       4.283708       116.5656 
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 1434   0.0000       4.303648       117.1082 
 1435   0.0000       4.311221       117.3143 
 1436   0.0000       4.312768       117.3564 
 1437   0.0000       4.317911       117.4963 
 1438   0.0000       4.321438       117.5923 
 1439   0.0000       4.327998       117.7708 
 1440   0.0000       4.329917       117.8230 
 1441   0.0000       4.336379       117.9989 
 1442   0.0000       4.343499       118.1926 
 1443   0.0000       4.347816       118.3101 
 1444   0.0000       4.353887       118.4753 
 1445   0.0000       4.356915       118.5577 
 1446   0.0000       4.366001       118.8049 
 1447   0.0000       4.368680       118.8778 
 1448   0.0000       4.376412       119.0882 
 1449   0.0000       4.381151       119.2172 
 1450   0.0000       4.382057       119.2418 
 1451   0.0000       4.391625       119.5022 
 1452   0.0000       4.399008       119.7031 
 1453   0.0000       4.401672       119.7756 
 1454   0.0000       4.407234       119.9269 
 1455   0.0000       4.418893       120.2442 
 1456   0.0000       4.420281       120.2820 
 1457   0.0000       4.427296       120.4729 
 1458   0.0000       4.432152       120.6050 
 1459   0.0000       4.435463       120.6951 
 1460   0.0000       4.440772       120.8396 
 1461   0.0000       4.441747       120.8661 
 1462   0.0000       4.451355       121.1275 
 1463   0.0000       4.458026       121.3090 
 1464   0.0000       4.470546       121.6497 
 1465   0.0000       4.477542       121.8401 
 1466   0.0000       4.485443       122.0551 
 1467   0.0000       4.487222       122.1035 
 1468   0.0000       4.493822       122.2831 
 1469   0.0000       4.501783       122.4997 
 1470   0.0000       4.512324       122.7866 
 1471   0.0000       4.514961       122.8583 
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 1473   0.0000       4.526635       123.1760 
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 1475   0.0000       4.539193       123.5177 
 1476   0.0000       4.544765       123.6693 
 1477   0.0000       4.552421       123.8777 
 1478   0.0000       4.555348       123.9573 
 1479   0.0000       4.566218       124.2531 
 1480   0.0000       4.570036       124.3570 
 1481   0.0000       4.582306       124.6909 
 1482   0.0000       4.587982       124.8453 
 1483   0.0000       4.591067       124.9293 
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 1485   0.0000       4.607519       125.3770 
 1486   0.0000       4.613793       125.5477 
 1487   0.0000       4.615197       125.5859 
 1488   0.0000       4.621765       125.7646 
 1489   0.0000       4.625842       125.8756 
 1490   0.0000       4.632020       126.0437 
 1491   0.0000       4.633888       126.0945 
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 1493   0.0000       4.642060       126.3169 
 1494   0.0000       4.647639       126.4687 
 1495   0.0000       4.656041       126.6973 
 1496   0.0000       4.656269       126.7035 
 1497   0.0000       4.668129       127.0262 
 1498   0.0000       4.672912       127.1564 
 1499   0.0000       4.676222       127.2465 
 1500   0.0000       4.678778       127.3160 
 1501   0.0000       4.681486       127.3897 
 1502   0.0000       4.685918       127.5103 
 1503   0.0000       4.687482       127.5529 
 1504   0.0000       4.695305       127.7657 
 1505   0.0000       4.701359       127.9305 
 1506   0.0000       4.705895       128.0539 
 1507   0.0000       4.707588       128.1000 
 1508   0.0000       4.711576       128.2085 
 1509   0.0000       4.714098       128.2771 
 1510   0.0000       4.715777       128.3228 
 1511   0.0000       4.722204       128.4977 
 1512   0.0000       4.727174       128.6330 
 1513   0.0000       4.729554       128.6977 
 1514   0.0000       4.736419       128.8845 
 1515   0.0000       4.738754       128.9481 
 1516   0.0000       4.741699       129.0282 
 1517   0.0000       4.743062       129.0653 
 1518   0.0000       4.747823       129.1948 
 1519   0.0000       4.753116       129.3389 
 1520   0.0000       4.754327       129.3718 
 1521   0.0000       4.759337       129.5081 
 1522   0.0000       4.765572       129.6778 
 1523   0.0000       4.768089       129.7463 
 1524   0.0000       4.770603       129.8147 
 1525   0.0000       4.772862       129.8762 
 1526   0.0000       4.777113       129.9918 
 1527   0.0000       4.779531       130.0577 
 1528   0.0000       4.781993       130.1246 
 1529   0.0000       4.783692       130.1709 
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 1534   0.0000       4.804292       130.7314 
 1535   0.0000       4.810126       130.8902 
 1536   0.0000       4.812229       130.9474 
 1537   0.0000       4.814808       131.0176 
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 1540   0.0000       4.824271       131.2751 
 1541   0.0000       4.830161       131.4354 
 1542   0.0000       4.835764       131.5878 
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 1544   0.0000       4.841657       131.7482 
 1545   0.0000       4.847195       131.8989 
 1546   0.0000       4.847531       131.9080 
 1547   0.0000       4.852318       132.0383 
 1548   0.0000       4.855157       132.1156 
 1549   0.0000       4.862430       132.3135 
 1550   0.0000       4.864060       132.3578 
 1551   0.0000       4.866844       132.4336 
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 1554   0.0000       4.881875       132.8426 
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 1556   0.0000       4.890626       133.0807 
 1557   0.0000       4.892664       133.1362 
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 1559   0.0000       4.898860       133.3048 
 1560   0.0000       4.903997       133.4445 
 1561   0.0000       4.906181       133.5040 
 1562   0.0000       4.914154       133.7209 
 1563   0.0000       4.916031       133.7720 
 1564   0.0000       4.920064       133.8818 
 1565   0.0000       4.922489       133.9477 
 1566   0.0000       4.925993       134.0431 
 1567   0.0000       4.930540       134.1668 
 1568   0.0000       4.934013       134.2613 
 1569   0.0000       4.943747       134.5262 
 1570   0.0000       4.947788       134.6362 
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 1572   0.0000       4.956896       134.8840 
 1573   0.0000       4.958086       134.9164 
 1574   0.0000       4.962109       135.0258 
 1575   0.0000       4.970101       135.2433 
 1576   0.0000       4.977371       135.4411 
 1577   0.0000       4.981718       135.5594 
 1578   0.0000       4.987156       135.7074 
 1579   0.0000       4.992422       135.8507 
 1580   0.0000       5.003466       136.1512 
 1581   0.0000       5.010118       136.3322 
 1582   0.0000       5.016513       136.5063 
 1583   0.0000       5.021271       136.6357 
 1584   0.0000       5.025116       136.7404 
 1585   0.0000       5.030372       136.8834 
 1586   0.0000       5.036876       137.0604 
 1587   0.0000       5.037826       137.0862 
 1588   0.0000       5.043452       137.2393 
 1589   0.0000       5.046669       137.3268 
 1590   0.0000       5.048774       137.3841 
 1591   0.0000       5.058789       137.6566 
 1592   0.0000       5.061388       137.7274 
 1593   0.0000       5.065173       137.8304 
 1594   0.0000       5.071111       137.9919 
 1595   0.0000       5.078929       138.2047 
 1596   0.0000       5.082868       138.3119 
 1597   0.0000       5.084027       138.3434 
 1598   0.0000       5.089254       138.4856 
 1599   0.0000       5.090456       138.5184 
 1600   0.0000       5.097026       138.6971 
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 1602   0.0000       5.108507       139.0096 
 1603   0.0000       5.110453       139.0625 
 1604   0.0000       5.115357       139.1959 
 1605   0.0000       5.122992       139.4037 
 1606   0.0000       5.124517       139.4452 
 1607   0.0000       5.136902       139.7822 
 1608   0.0000       5.138536       139.8267 
 1609   0.0000       5.142868       139.9446 
 1610   0.0000       5.148306       140.0925 
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 1614   0.0000       5.186978       141.1449 
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 1621   0.0000       5.219621       142.0331 
 1622   0.0000       5.230565       142.3309 
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 1625   0.0000       5.248580       142.8211 
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 1629   0.0000       5.277845       143.6175 
 1630   0.0000       5.280910       143.7009 
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 1632   0.0000       5.291228       143.9816 
 1633   0.0000       5.300240       144.2269 
 1634   0.0000       5.304330       144.3382 
 1635   0.0000       5.313625       144.5911 
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 1640   0.0000       5.343606       145.4069 
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 1645   0.0000       5.372693       146.1984 
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 1647   0.0000       5.415340       147.3589 
 1648   0.0000       5.428470       147.7162 
 1649   0.0000       5.443953       148.1375 
 1650   0.0000       5.450924       148.3272 
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 1652   0.0000       5.475223       148.9884 
 1653   0.0000       5.493113       149.4752 
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 1704   0.0000       6.014164       163.6537 
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 1706   0.0000       6.021464       163.8524 
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 1714   0.0000       6.061553       164.9433 
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 1722   0.0000       6.110851       166.2847 
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 1724   0.0000       6.120666       166.5518 
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 1729   0.0000       6.148163       167.3000 
 1730   0.0000       6.151467       167.3899 
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 1732   0.0000       6.166833       167.8081 
 1733   0.0000       6.176592       168.0736 
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 1735   0.0000       6.195317       168.5831 
 1736   0.0000       6.196384       168.6122 
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 1738   0.0000       6.215565       169.1341 
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 1740   0.0000       6.246313       169.9708 
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 1742   0.0000       6.259863       170.3395 
 1743   0.0000       6.268339       170.5702 
 1744   0.0000       6.273509       170.7109 
 1745   0.0000       6.278035       170.8340 
 1746   0.0000       6.284787       171.0177 
 1747   0.0000       6.293079       171.2434 
 1748   0.0000       6.302004       171.4863 
 1749   0.0000       6.304562       171.5558 
 1750   0.0000       6.313450       171.7977 
 1751   0.0000       6.320950       172.0018 
 1752   0.0000       6.323947       172.0834 
 1753   0.0000       6.324966       172.1111 
 1754   0.0000       6.332603       172.3189 
 1755   0.0000       6.344501       172.6426 
 1756   0.0000       6.354970       172.9275 
 1757   0.0000       6.361848       173.1147 
 1758   0.0000       6.376742       173.5200 
 1759   0.0000       6.381348       173.6453 
 1760   0.0000       6.398674       174.1168 
 1761   0.0000       6.409498       174.4113 
 1762   0.0000       6.425972       174.8596 
 1763   0.0000       6.439074       175.2161 
 1764   0.0000       6.442195       175.3010 
 1765   0.0000       6.446973       175.4311 
 1766   0.0000       6.454065       175.6240 
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 1768   0.0000       6.483317       176.4200 
 1769   0.0000       6.493807       176.7055 
 1770   0.0000       6.505558       177.0252 
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 1772   0.0000       6.516923       177.3345 
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 1774   0.0000       6.521388       177.4560 
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 1776   0.0000       6.544998       178.0984 
 1777   0.0000       6.549588       178.2234 
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 1779   0.0000       6.552849       178.3121 
 1780   0.0000       6.556582       178.4137 
 1781   0.0000       6.559738       178.4995 
 1782   0.0000       6.563097       178.5909 
 1783   0.0000       6.565709       178.6620 
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 1786   0.0000       6.573026       178.8611 
 1787   0.0000       6.578644       179.0140 
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 1789   0.0000       6.585055       179.1885 
 1790   0.0000       6.587985       179.2682 
 1791   0.0000       6.588709       179.2879 
 1792   0.0000       6.592427       179.3891 
 1793   0.0000       6.593848       179.4277 
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 1796   0.0000       6.604814       179.7261 
 1797   0.0000       6.607489       179.7989 
 1798   0.0000       6.611417       179.9058 
 1799   0.0000       6.614076       179.9782 
 1800   0.0000       6.615163       180.0077 
 1801   0.0000       6.618687       180.1036 
 1802   0.0000       6.620032       180.1402 
 1803   0.0000       6.625319       180.2841 
 1804   0.0000       6.626937       180.3281 
 1805   0.0000       6.629056       180.3858 
 1806   0.0000       6.635811       180.5696 
 1807   0.0000       6.636095       180.5773 
 1808   0.0000       6.639200       180.6618 
 1809   0.0000       6.646591       180.8629 
 1810   0.0000       6.649707       180.9477 
 1811   0.0000       6.652016       181.0106 
 1812   0.0000       6.654983       181.0913 
 1813   0.0000       6.657697       181.1651 
 1814   0.0000       6.658637       181.1907 
 1815   0.0000       6.659968       181.2269 
 1816   0.0000       6.664247       181.3434 
 1817   0.0000       6.666002       181.3911 
 1818   0.0000       6.666363       181.4010 
 1819   0.0000       6.669885       181.4968 
 1820   0.0000       6.672467       181.5671 
 1821   0.0000       6.675014       181.6364 
 1822   0.0000       6.676142       181.6670 
 1823   0.0000       6.677444       181.7025 
 1824   0.0000       6.681098       181.8019 
 1825   0.0000       6.682426       181.8380 
 1826   0.0000       6.685394       181.9188 
 1827   0.0000       6.688876       182.0136 
 1828   0.0000       6.691013       182.0717 
 1829   0.0000       6.693811       182.1479 
 1830   0.0000       6.696605       182.2239 
 1831   0.0000       6.700413       182.3275 
 1832   0.0000       6.701896       182.3678 
 1833   0.0000       6.704095       182.4277 
 1834   0.0000       6.705716       182.4718 
 1835   0.0000       6.708375       182.5442 
 1836   0.0000       6.711082       182.6178 
 1837   0.0000       6.712124       182.6462 
 1838   0.0000       6.713967       182.6963 
 1839   0.0000       6.721560       182.9029 
 1840   0.0000       6.722266       182.9222 
 1841   0.0000       6.726728       183.0436 
 1842   0.0000       6.731165       183.1643 
 1843   0.0000       6.733990       183.2412 
 1844   0.0000       6.738185       183.3553 
 1845   0.0000       6.740737       183.4248 
 1846   0.0000       6.743237       183.4928 
 1847   0.0000       6.744859       183.5369 
 1848   0.0000       6.752453       183.7436 
 1849   0.0000       6.753958       183.7845 
 1850   0.0000       6.755879       183.8368 
 1851   0.0000       6.761442       183.9882 
 1852   0.0000       6.763372       184.0407 
 1853   0.0000       6.765561       184.1003 
 1854   0.0000       6.769114       184.1970 
 1855   0.0000       6.773203       184.3082 
 1856   0.0000       6.776984       184.4111 
 1857   0.0000       6.778123       184.4421 
 1858   0.0000       6.781223       184.5265 
 1859   0.0000       6.784774       184.6231 
 1860   0.0000       6.787425       184.6952 
 1861   0.0000       6.789300       184.7462 
 1862   0.0000       6.795265       184.9086 
 1863   0.0000       6.796927       184.9538 
 1864   0.0000       6.801481       185.0777 
 1865   0.0000       6.804917       185.1712 
 1866   0.0000       6.809264       185.2895 
 1867   0.0000       6.811544       185.3515 
 1868   0.0000       6.815055       185.4471 
 1869   0.0000       6.816285       185.4805 
 1870   0.0000       6.817977       185.5266 
 1871   0.0000       6.821014       185.6092 
 1872   0.0000       6.826417       185.7562 
 1873   0.0000       6.828759       185.8200 
 1874   0.0000       6.829659       185.8445 
 1875   0.0000       6.834447       185.9747 
 1876   0.0000       6.834554       185.9777 
 1877   0.0000       6.837478       186.0572 
 1878   0.0000       6.841291       186.1610 
 1879   0.0000       6.843483       186.2206 
 1880   0.0000       6.847056       186.3179 
 1881   0.0000       6.853722       186.4993 
 1882   0.0000       6.856229       186.5675 
 1883   0.0000       6.861822       186.7197 
 1884   0.0000       6.863733       186.7717 
 1885   0.0000       6.867169       186.8652 
 1886   0.0000       6.872207       187.0023 
 1887   0.0000       6.878402       187.1708 
 1888   0.0000       6.882196       187.2741 
 1889   0.0000       6.883437       187.3078 
 1890   0.0000       6.885834       187.3731 
 1891   0.0000       6.890491       187.4998 
 1892   0.0000       6.895480       187.6355 
 1893   0.0000       6.899121       187.7346 
 1894   0.0000       6.902764       187.8338 
 1895   0.0000       6.907347       187.9585 
 1896   0.0000       6.913982       188.1390 
 1897   0.0000       6.915790       188.1882 
 1898   0.0000       6.920841       188.3257 
 1899   0.0000       6.926381       188.4764 
 1900   0.0000       6.934626       188.7008 
 1901   0.0000       6.935535       188.7255 
 1902   0.0000       6.942838       188.9242 
 1903   0.0000       6.944220       188.9618 
 1904   0.0000       6.947147       189.0415 
 1905   0.0000       6.956842       189.3053 
 1906   0.0000       6.963165       189.4774 
 1907   0.0000       6.966164       189.5590 
 1908   0.0000       6.976211       189.8324 
 1909   0.0000       6.977357       189.8635 
 1910   0.0000       6.983890       190.0413 
 1911   0.0000       6.987452       190.1382 
 1912   0.0000       7.000725       190.4994 
 1913   0.0000       7.005846       190.6388 
 1914   0.0000       7.010632       190.7690 
 1915   0.0000       7.018570       190.9850 
 1916   0.0000       7.028222       191.2476 
 1917   0.0000       7.039502       191.5546 
 1918   0.0000       7.045219       191.7101 
 1919   0.0000       7.056726       192.0233 
 1920   0.0000       7.058220       192.0639 
 1921   0.0000       7.067783       192.3242 
 1922   0.0000       7.074065       192.4951 
 1923   0.0000       7.094027       193.0383 
 1924   0.0000       7.096619       193.1088 
 1925   0.0000       7.103164       193.2869 
 1926   0.0000       7.114254       193.5887 
 1927   0.0000       7.119998       193.7450 
 1928   0.0000       7.135870       194.1769 
 1929   0.0000       7.140197       194.2947 
 1930   0.0000       7.151675       194.6070 
 1931   0.0000       7.159384       194.8167 
 1932   0.0000       7.176146       195.2728 
 1933   0.0000       7.184761       195.5073 
 1934   0.0000       7.207949       196.1383 
 1935   0.0000       7.212375       196.2587 
 1936   0.0000       7.223696       196.5668 
 1937   0.0000       7.228703       196.7030 
 1938   0.0000       7.229742       196.7313 
 1939   0.0000       7.234328       196.8561 
 1940   0.0000       7.243697       197.1110 
 1941   0.0000       7.246277       197.1812 
 1942   0.0000       7.248928       197.2534 
 1943   0.0000       7.251479       197.3228 
 1944   0.0000       7.279475       198.0846 
 1945   0.0000       7.285750       198.2553 
 1946   0.0000       7.286777       198.2833 
 1947   0.0000       7.292282       198.4331 
 1948   0.0000       7.299003       198.6160 
 1949   0.0000       7.311286       198.9502 
 1950   0.0000       7.312480       198.9827 
 1951   0.0000       7.324287       199.3040 
 1952   0.0000       7.325112       199.3264 
 1953   0.0000       7.331850       199.5098 
 1954   0.0000       7.340256       199.7385 
 1955   0.0000       7.345992       199.8946 
 1956   0.0000       7.351448       200.0431 
 1957   0.0000       7.353532       200.0998 
 1958   0.0000       7.361119       200.3062 
 1959   0.0000       7.366236       200.4455 
 1960   0.0000       7.372015       200.6027 
 1961   0.0000       7.378184       200.7706 
 1962   0.0000       7.391615       201.1361 
 1963   0.0000       7.396476       201.2683 
 1964   0.0000       7.401826       201.4139 
 1965   0.0000       7.405709       201.5196 
 1966   0.0000       7.413034       201.7189 
 1967   0.0000       7.416384       201.8101 
 1968   0.0000       7.420407       201.9195 
 1969   0.0000       7.426849       202.0948 
 1970   0.0000       7.429657       202.1712 
 1971   0.0000       7.435148       202.3207 
 1972   0.0000       7.438341       202.4076 
 1973   0.0000       7.451288       202.7599 
 1974   0.0000       7.476284       203.4400 
 1975   0.0000       7.482032       203.5964 
 1976   0.0000       7.489397       203.7968 
 1977   0.0000       7.503019       204.1675 
 1978   0.0000       7.508964       204.3293 
 1979   0.0000       7.525467       204.7784 
 1980   0.0000       7.528969       204.8737 
 1981   0.0000       7.542407       205.2393 
 1982   0.0000       7.557607       205.6529 
 1983   0.0000       7.564317       205.8355 
 1984   0.0000       7.574689       206.1178 
 1985   0.0000       7.588566       206.4954 
 1986   0.0000       7.620330       207.3597 
 1987   0.0000       7.643475       207.9895 
 1988   0.0000       7.651364       208.2042 
 1989   0.0000       7.662805       208.5155 
 1990   0.0000       7.668228       208.6631 
 1991   0.0000       7.777143       211.6268 
 1992   0.0000       7.915548       215.3930 
 1993   0.0000       8.023340       218.3262 
 1994   0.0000       8.039223       218.7584 
 1995   0.0000       8.051188       219.0840 
 1996   0.0000       8.098996       220.3849 
 1997   0.0000       8.126722       221.1393 
 1998   0.0000       8.127529       221.1613 
 1999   0.0000       8.135670       221.3828 
 2000   0.0000       8.153682       221.8730 
 2001   0.0000       8.155982       221.9355 
 2002   0.0000       8.157113       221.9663 
 2003   0.0000       8.174487       222.4391 
 2004   0.0000       8.178945       222.5604 
 2005   0.0000       8.179423       222.5734 
 2006   0.0000       8.199831       223.1287 
 2007   0.0000       8.320718       226.4183 
 2008   0.0000       8.322879       226.4771 
 2009   0.0000       8.331878       226.7219 
 2010   0.0000       8.360168       227.4917 
 2011   0.0000       8.381593       228.0747 
 2012   0.0000       8.388006       228.2492 
 2013   0.0000       8.468710       230.4453 
 2014   0.0000       8.490901       231.0492 
 2015   0.0000       8.514506       231.6915 
 2016   0.0000      12.973934       353.0387 
 2017   0.0000      13.012815       354.0967 
 2018   0.0000      13.025097       354.4309 
 2019   0.0000      13.040055       354.8379 
 2020   0.0000      13.068786       355.6198 
 2021   0.0000      13.118282       356.9666 
 2022   0.0000      13.227288       359.9328 
 2023   0.0000      13.352117       363.3296 
 2024   0.0000      13.483967       366.9174 
 2025   0.0000      13.601617       370.1188 
 2026   0.0000      13.611822       370.3965 
 2027   0.0000      13.741144       373.9156 
 2028   0.0000      13.931059       379.0834 
 2029   0.0000      14.003416       381.0523 
 2030   0.0000      14.199249       386.3812 
 2031   0.0000      14.246208       387.6590 
 2032   0.0000      14.262122       388.0921 
 2033   0.0000      14.362597       390.8261 
 2034   0.0000      14.495673       394.4473 
 2035   0.0000      14.544264       395.7695 
 2036   0.0000      14.705616       400.1602 
 2037   0.0000      14.784267       402.3004 
 2038   0.0000      15.243946       414.8089 
 2039   0.0000      15.646577       425.7650 
 2040   0.0000      15.882317       432.1798 
 2041   0.0000      16.424779       446.9409 
 2042   0.0000      16.579780       451.1587 
 2043   0.0000      17.247742       469.3349 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.162909
   1 H :    0.203260
   2 H :    0.221270
   3 C :   -0.215479
   4 H :    0.171452
   5 H :    0.136690
   6 C :   -0.113644
   7 H :    0.149861
   8 H :    0.196086
   9 C :   -0.248065
  10 H :    0.196445
  11 H :    0.178881
  12 O :   -0.576764
  13 H :    0.218432
  14 O :   -0.687595
  15 H :    0.350325
  16 O :   -0.561786
  17 H :    0.218862
  18 H :    0.293431
  19 O :   -0.555081
  20 H :    0.286438
  21 H :    0.245299
  22 O :   -0.550675
  23 H :    0.243490
  24 H :    0.257678
  25 O :   -0.544792
  26 H :    0.260500
  27 H :    0.285023
  28 O :   -0.489080
  29 H :    0.162608
  30 H :    0.325088
  31 O :   -0.636429
  32 H :    0.327791
  33 H :    0.295589
  34 O :   -0.663714
  35 H :    0.344945
  36 H :    0.293391
  37 O :   -0.518466
  38 H :    0.274229
  39 H :    0.256721
  40 O :   -0.450187
  41 H :    0.195164
  42 H :    0.284996
  43 O :   -0.452613
  44 H :    0.228419
  45 H :    0.235288
  46 O :   -0.458721
  47 H :    0.235607
  48 H :    0.227302
  49 O :   -0.454281
  50 H :    0.269715
  51 H :    0.210412
  52 O :   -0.591161
  53 H :    0.326152
  54 H :    0.245020
  55 O :   -0.463692
  56 H :    0.198000
  57 H :    0.266981
  58 O :   -0.520747
  59 H :    0.276248
  60 H :    0.264429
  61 O :   -0.591289
  62 H :    0.337801
  63 H :    0.276378
  64 O :   -0.562802
  65 H :    0.324220
  66 H :    0.243399
  67 O :   -0.622723
  68 H :    0.262119
  69 H :    0.354431
  70 O :   -0.600121
  71 H :    0.291512
  72 H :    0.381821
  73 O :   -0.564707
  74 H :    0.296088
  75 H :    0.290864
  76 O :   -0.686319
  77 H :    0.328000
  78 H :    0.318740
  79 O :   -0.480726
  80 H :    0.291105
  81 H :    0.170575
  82 Q :    0.664500
  83 Q :    0.664500
  84 Q :   -1.329000
  85 Q :    0.664500
  86 Q :    0.664500
  87 Q :   -1.329000
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.706648
   1 H :    0.131605
   2 H :    0.167329
   3 C :   -0.390151
   4 H :    0.184270
   5 H :    0.199916
   6 C :   -0.400146
   7 H :    0.192476
   8 H :    0.136152
   9 C :   -0.537721
  10 H :    0.128792
  11 H :    0.144876
  12 O :    0.307603
  13 H :   -0.081851
  14 O :    0.300125
  15 H :   -0.011931
  16 O :    0.250433
  17 H :   -0.106920
  18 H :   -0.149126
  19 O :    0.320943
  20 H :   -0.149479
  21 H :   -0.175464
  22 O :    0.239521
  23 H :   -0.155370
  24 H :   -0.123325
  25 O :    0.231667
  26 H :   -0.070437
  27 H :   -0.075886
  28 O :    0.276113
  29 H :   -0.173242
  30 H :   -0.041907
  31 O :    0.149004
  32 H :   -0.035579
  33 H :   -0.180152
  34 O :    0.153795
  35 H :   -0.145065
  36 H :   -0.105176
  37 O :    0.262154
  38 H :   -0.086332
  39 H :   -0.144554
  40 O :    0.321481
  41 H :   -0.190114
  42 H :   -0.087174
  43 O :    0.344433
  44 H :   -0.095495
  45 H :   -0.155931
  46 O :    0.233850
  47 H :   -0.105082
  48 H :   -0.107286
  49 O :    0.332427
  50 H :   -0.132852
  51 H :   -0.126188
  52 O :    0.229885
  53 H :   -0.149748
  54 H :   -0.146185
  55 O :    0.241107
  56 H :   -0.210792
  57 H :   -0.077864
  58 O :    0.211219
  59 H :   -0.122608
  60 H :   -0.063855
  61 O :    0.204415
  62 H :   -0.048034
  63 H :   -0.105952
  64 O :    0.181355
  65 H :   -0.007970
  66 H :   -0.146193
  67 O :    0.187559
  68 H :   -0.123432
  69 H :   -0.110245
  70 O :    0.235465
  71 H :   -0.068238
  72 H :    0.030772
  73 O :    0.218664
  74 H :   -0.066120
  75 H :   -0.098831
  76 O :    0.143389
  77 H :   -0.043395
  78 H :   -0.205969
  79 O :    0.304314
  80 H :   -0.184262
  81 H :   -0.170829
  82 Q :    0.664500
  83 Q :    0.664500
  84 Q :   -1.329000
  85 Q :    0.664500
  86 Q :    0.664500
  87 Q :   -1.329000
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.563925  s :     2.563925
      pz      :     0.887696  p :     2.527225
      px      :     0.780609
      py      :     0.858921
      dz2     :     0.241500  d :     1.112522
      dxz     :     0.296831
      dyz     :     0.157326
      dx2y2   :     0.276047
      dxy     :     0.140818
      f0      :     0.067150  f :     0.502975
      f+1     :     0.119715
      f-1     :     0.054471
      f+2     :     0.073958
      f-2     :     0.064167
      f+3     :     0.069085
      f-3     :     0.054429
  1 H s       :     0.675066  s :     0.675066
      pz      :     0.047444  p :     0.162870
      px      :     0.037073
      py      :     0.078353
      dz2     :     0.002888  d :     0.030460
      dxz     :     0.000741
      dyz     :     0.010411
      dx2y2   :     0.008560
      dxy     :     0.007858
  2 H s       :     0.651358  s :     0.651358
      pz      :     0.053334  p :     0.156624
      px      :     0.066240
      py      :     0.037050
      dz2     :     0.005508  d :     0.024688
      dxz     :     0.007115
      dyz     :     0.003152
      dx2y2   :     0.004300
      dxy     :     0.004615
  3 C s       :     2.574916  s :     2.574916
      pz      :     0.873704  p :     2.579895
      px      :     0.832762
      py      :     0.873430
      dz2     :     0.172675  d :     0.874348
      dxz     :     0.157287
      dyz     :     0.202500
      dx2y2   :     0.163741
      dxy     :     0.178144
      f0      :     0.073369  f :     0.360992
      f+1     :     0.048115
      f-1     :     0.050805
      f+2     :     0.065230
      f-2     :     0.027053
      f+3     :     0.062737
      f-3     :     0.033682
  4 H s       :     0.645275  s :     0.645275
      pz      :     0.048208  p :     0.142592
      px      :     0.056640
      py      :     0.037744
      dz2     :     0.006037  d :     0.027863
      dxz     :     0.007491
      dyz     :     0.002313
      dx2y2   :     0.005945
      dxy     :     0.006077
  5 H s       :     0.644985  s :     0.644985
      pz      :     0.034529  p :     0.131136
      px      :     0.057243
      py      :     0.039364
      dz2     :     0.003121  d :     0.023963
      dxz     :     0.006029
      dyz     :     0.001488
      dx2y2   :     0.006969
      dxy     :     0.006355
  6 C s       :     2.557255  s :     2.557255
      pz      :     0.866893  p :     2.598388
      px      :     0.854331
      py      :     0.877164
      dz2     :     0.183638  d :     0.882531
      dxz     :     0.151949
      dyz     :     0.226154
      dx2y2   :     0.142966
      dxy     :     0.177824
      f0      :     0.082510  f :     0.361972
      f+1     :     0.035023
      f-1     :     0.048393
      f+2     :     0.058583
      f-2     :     0.043980
      f+3     :     0.056220
      f-3     :     0.037263
  7 H s       :     0.624424  s :     0.624424
      pz      :     0.043695  p :     0.153046
      px      :     0.066198
      py      :     0.043154
      dz2     :     0.004052  d :     0.030054
      dxz     :     0.008145
      dyz     :     0.001949
      dx2y2   :     0.008454
      dxy     :     0.007454
  8 H s       :     0.655510  s :     0.655510
      pz      :     0.064211  p :     0.174765
      px      :     0.062622
      py      :     0.047931
      dz2     :     0.008982  d :     0.033573
      dxz     :     0.006800
      dyz     :     0.006008
      dx2y2   :     0.006994
      dxy     :     0.004790
  9 C s       :     2.579045  s :     2.579045
      pz      :     0.905967  p :     2.499286
      px      :     0.844550
      py      :     0.748769
      dz2     :     0.185930  d :     0.988488
      dxz     :     0.144312
      dyz     :     0.248016
      dx2y2   :     0.232279
      dxy     :     0.177951
      f0      :     0.071367  f :     0.470902
      f+1     :     0.062041
      f-1     :     0.064550
      f+2     :     0.058082
      f-2     :     0.057233
      f+3     :     0.062270
      f-3     :     0.095358
 10 H s       :     0.682360  s :     0.682360
      pz      :     0.043125  p :     0.158396
      px      :     0.075060
      py      :     0.040211
      dz2     :     0.003510  d :     0.030453
      dxz     :     0.008878
      dyz     :     0.001369
      dx2y2   :     0.007864
      dxy     :     0.008832
 11 H s       :     0.671293  s :     0.671293
      pz      :     0.059076  p :     0.154041
      px      :     0.042692
      py      :     0.052272
      dz2     :     0.008127  d :     0.029791
      dxz     :     0.003822
      dyz     :     0.007192
      dx2y2   :     0.005146
      dxy     :     0.005503
 12 O s       :     3.122754  s :     3.122754
      pz      :     1.342351  p :     4.191363
      px      :     1.517473
      py      :     1.331539
      dz2     :     0.048861  d :     0.308958
      dxz     :     0.016429
      dyz     :     0.095221
      dx2y2   :     0.080196
      dxy     :     0.068251
      f0      :     0.009144  f :     0.069321
      f+1     :     0.006198
      f-1     :     0.009279
      f+2     :     0.007330
      f-2     :     0.008139
      f+3     :     0.008404
      f-3     :     0.020829
 13 H s       :     0.590622  s :     0.590622
      pz      :     0.186620  p :     0.389389
      px      :     0.110169
      py      :     0.092599
      dz2     :     0.035253  d :     0.101840
      dxz     :     0.029359
      dyz     :     0.024861
      dx2y2   :     0.006010
      dxy     :     0.006357
 14 O s       :     3.112489  s :     3.112489
      pz      :     1.263143  p :     4.167966
      px      :     1.407058
      py      :     1.497764
      dz2     :     0.082461  d :     0.339422
      dxz     :     0.063799
      dyz     :     0.039992
      dx2y2   :     0.088734
      dxy     :     0.064435
      f0      :     0.006876  f :     0.079998
      f+1     :     0.017561
      f-1     :     0.008415
      f+2     :     0.010061
      f-2     :     0.010019
      f+3     :     0.017236
      f-3     :     0.009832
 15 H s       :     0.542199  s :     0.542199
      pz      :     0.207308  p :     0.386593
      px      :     0.070348
      py      :     0.108937
      dz2     :     0.028337  d :     0.083139
      dxz     :     0.021539
      dyz     :     0.026561
      dx2y2   :     0.003937
      dxy     :     0.002766
 16 O s       :     3.208649  s :     3.208649
      pz      :     1.613741  p :     4.410528
      px      :     1.301928
      py      :     1.494859
      dz2     :     0.018156  d :     0.108709
      dxz     :     0.019003
      dyz     :     0.018657
      dx2y2   :     0.008656
      dxy     :     0.044237
      f0      :     0.002403  f :     0.021682
      f+1     :     0.001182
      f-1     :     0.001880
      f+2     :     0.000732
      f-2     :     0.005055
      f+3     :     0.004142
      f-3     :     0.006287
 17 H s       :     0.616275  s :     0.616275
      pz      :     0.125091  p :     0.391581
      px      :     0.118236
      py      :     0.148254
      dz2     :     0.012167  d :     0.099064
      dxz     :     0.018207
      dyz     :     0.016430
      dx2y2   :     0.028199
      dxy     :     0.024062
 18 H s       :     0.597143  s :     0.597143
      pz      :     0.122472  p :     0.455297
      px      :     0.181755
      py      :     0.151071
      dz2     :     0.011326  d :     0.096686
      dxz     :     0.022275
      dyz     :     0.011299
      dx2y2   :     0.025352
      dxy     :     0.026434
 19 O s       :     3.134121  s :     3.134121
      pz      :     1.461847  p :     4.390624
      px      :     1.499251
      py      :     1.429526
      dz2     :     0.016822  d :     0.131013
      dxz     :     0.034739
      dyz     :     0.032815
      dx2y2   :     0.034952
      dxy     :     0.011684
      f0      :     0.001508  f :     0.023299
      f+1     :     0.003470
      f-1     :     0.003247
      f+2     :     0.007164
      f-2     :     0.001600
      f+3     :     0.002541
      f-3     :     0.003768
 20 H s       :     0.594973  s :     0.594973
      pz      :     0.195551  p :     0.453830
      px      :     0.166254
      py      :     0.092025
      dz2     :     0.030349  d :     0.100676
      dxz     :     0.024206
      dyz     :     0.016207
      dx2y2   :     0.014546
      dxy     :     0.015368
 21 H s       :     0.626591  s :     0.626591
      pz      :     0.112104  p :     0.435218
      px      :     0.113387
      py      :     0.209726
      dz2     :     0.014368  d :     0.113655
      dxz     :     0.004765
      dyz     :     0.032257
      dx2y2   :     0.029416
      dxy     :     0.032850
 22 O s       :     3.188754  s :     3.188754
      pz      :     1.601293  p :     4.440861
      px      :     1.358994
      py      :     1.480573
      dz2     :     0.021315  d :     0.110965
      dxz     :     0.016725
      dyz     :     0.010400
      dx2y2   :     0.046525
      dxy     :     0.015998
      f0      :     0.001962  f :     0.019900
      f+1     :     0.002234
      f-1     :     0.000864
      f+2     :     0.003138
      f-2     :     0.001768
      f+3     :     0.006900
      f-3     :     0.003034
 23 H s       :     0.616088  s :     0.616088
      pz      :     0.115022  p :     0.438034
      px      :     0.221740
      py      :     0.101272
      dz2     :     0.008796  d :     0.101248
      dxz     :     0.035832
      dyz     :     0.000433
      dx2y2   :     0.023351
      dxy     :     0.032835
 24 H s       :     0.604806  s :     0.604806
      pz      :     0.123491  p :     0.421969
      px      :     0.095024
      py      :     0.203454
      dz2     :     0.015042  d :     0.096550
      dxz     :     0.007409
      dyz     :     0.026741
      dx2y2   :     0.027250
      dxy     :     0.020108
 25 O s       :     3.216508  s :     3.216508
      pz      :     1.470625  p :     4.417254
      px      :     1.419163
      py      :     1.527466
      dz2     :     0.026255  d :     0.112507
      dxz     :     0.007982
      dyz     :     0.032245
      dx2y2   :     0.034210
      dxy     :     0.011815
      f0      :     0.001448  f :     0.022065
      f+1     :     0.002365
      f-1     :     0.005489
      f+2     :     0.005155
      f-2     :     0.000447
      f+3     :     0.004053
      f-3     :     0.003108
 26 H s       :     0.613406  s :     0.613406
      pz      :     0.144366  p :     0.364957
      px      :     0.081847
      py      :     0.138744
      dz2     :     0.026546  d :     0.092075
      dxz     :     0.014732
      dyz     :     0.024585
      dx2y2   :     0.013534
      dxy     :     0.012678
 27 H s       :     0.599444  s :     0.599444
      pz      :     0.085575  p :     0.386832
      px      :     0.212355
      py      :     0.088902
      dz2     :     0.010946  d :     0.089609
      dxz     :     0.025413
      dyz     :     0.002065
      dx2y2   :     0.025114
      dxy     :     0.026071
 28 O s       :     3.179656  s :     3.179656
      pz      :     1.321559  p :     4.440318
      px      :     1.564572
      py      :     1.554187
      dz2     :     0.016277  d :     0.087564
      dxz     :     0.025509
      dyz     :     0.026175
      dx2y2   :     0.015217
      dxy     :     0.004386
      f0      :     0.001035  f :     0.016350
      f+1     :     0.002667
      f-1     :     0.004886
      f+2     :     0.003074
      f-2     :     0.003088
      f+3     :     0.000247
      f-3     :     0.001353
 29 H s       :     0.649218  s :     0.649218
      pz      :     0.139169  p :     0.413128
      px      :     0.118338
      py      :     0.155621
      dz2     :     0.030441  d :     0.110895
      dxz     :     0.025695
      dyz     :     0.028641
      dx2y2   :     0.013299
      dxy     :     0.012819
 30 H s       :     0.594357  s :     0.594357
      pz      :     0.135255  p :     0.361847
      px      :     0.130702
      py      :     0.095890
      dz2     :     0.021671  d :     0.085703
      dxz     :     0.022255
      dyz     :     0.018559
      dx2y2   :     0.012284
      dxy     :     0.010935
 31 O s       :     3.228752  s :     3.228752
      pz      :     1.568143  p :     4.538377
      px      :     1.351417
      py      :     1.618816
      dz2     :     0.010876  d :     0.067025
      dxz     :     0.023410
      dyz     :     0.005228
      dx2y2   :     0.008118
      dxy     :     0.019393
      f0      :     0.000769  f :     0.016842
      f+1     :     0.004290
      f-1     :     0.001745
      f+2     :     0.001365
      f-2     :     0.004011
      f+3     :     0.000532
      f-3     :     0.004130
 32 H s       :     0.606893  s :     0.606893
      pz      :     0.091576  p :     0.340878
      px      :     0.126495
      py      :     0.122806
      dz2     :     0.007832  d :     0.087808
      dxz     :     0.021121
      dyz     :     0.007435
      dx2y2   :     0.026025
      dxy     :     0.025395
 33 H s       :     0.610876  s :     0.610876
      pz      :     0.191874  p :     0.469002
      px      :     0.147272
      py      :     0.129856
      dz2     :     0.030524  d :     0.100273
      dxz     :     0.021704
      dyz     :     0.019642
      dx2y2   :     0.012232
      dxy     :     0.016172
 34 O s       :     3.209377  s :     3.209377
      pz      :     1.644227  p :     4.531636
      px      :     1.548138
      py      :     1.339270
      dz2     :     0.013973  d :     0.088081
      dxz     :     0.002769
      dyz     :     0.023912
      dx2y2   :     0.017594
      dxy     :     0.029834
      f0      :     0.001313  f :     0.017111
      f+1     :     0.001552
      f-1     :     0.001764
      f+2     :     0.002534
      f-2     :     0.002534
      f+3     :     0.002908
      f-3     :     0.004507
 35 H s       :     0.592250  s :     0.592250
      pz      :     0.159139  p :     0.454573
      px      :     0.101350
      py      :     0.194084
      dz2     :     0.018223  d :     0.098243
      dxz     :     0.007978
      dyz     :     0.026873
      dx2y2   :     0.018258
      dxy     :     0.026911
 36 H s       :     0.628580  s :     0.628580
      pz      :     0.110604  p :     0.377178
      px      :     0.157615
      py      :     0.108958
      dz2     :     0.008587  d :     0.099419
      dxz     :     0.019159
      dyz     :     0.015822
      dx2y2   :     0.031472
      dxy     :     0.024378
 37 O s       :     3.197603  s :     3.197603
      pz      :     1.604506  p :     4.460463
      px      :     1.501443
      py      :     1.354514
      dz2     :     0.008012  d :     0.063543
      dxz     :     0.010587
      dyz     :     0.004932
      dx2y2   :     0.028027
      dxy     :     0.011985
      f0      :     0.001252  f :     0.016237
      f+1     :     0.000633
      f-1     :     0.002310
      f+2     :     0.002072
      f-2     :     0.001512
      f+3     :     0.002691
      f-3     :     0.005767
 38 H s       :     0.624690  s :     0.624690
      pz      :     0.122365  p :     0.365447
      px      :     0.160686
      py      :     0.082396
      dz2     :     0.017000  d :     0.096194
      dxz     :     0.025685
      dyz     :     0.008212
      dx2y2   :     0.026096
      dxy     :     0.019202
 39 H s       :     0.637884  s :     0.637884
      pz      :     0.118389  p :     0.400434
      px      :     0.107817
      py      :     0.174227
      dz2     :     0.009249  d :     0.106237
      dxz     :     0.000950
      dyz     :     0.036946
      dx2y2   :     0.024866
      dxy     :     0.034226
 40 O s       :     3.173740  s :     3.173740
      pz      :     1.369976  p :     4.405380
      px      :     1.607875
      py      :     1.427529
      dz2     :     0.036686  d :     0.081219
      dxz     :     0.004220
      dyz     :     0.008255
      dx2y2   :     0.030328
      dxy     :     0.001729
      f0      :     0.007845  f :     0.018181
      f+1     :     0.000914
      f-1     :     0.003536
      f+2     :     0.001144
      f-2     :     0.000143
      f+3     :     0.001226
      f-3     :     0.003373
 41 H s       :     0.644468  s :     0.644468
      pz      :     0.100435  p :     0.431762
      px      :     0.132589
      py      :     0.198738
      dz2     :     0.013691  d :     0.113884
      dxz     :     0.001975
      dyz     :     0.030778
      dx2y2   :     0.026438
      dxy     :     0.041002
 42 H s       :     0.613563  s :     0.613563
      pz      :     0.175275  p :     0.373439
      px      :     0.110206
      py      :     0.087958
      dz2     :     0.033916  d :     0.100173
      dxz     :     0.035913
      dyz     :     0.029850
      dx2y2   :     0.000331
      dxy     :     0.000163
 43 O s       :     3.155183  s :     3.155183
      pz      :     1.467609  p :     4.378554
      px      :     1.605226
      py      :     1.305719
      dz2     :     0.020220  d :     0.100624
      dxz     :     0.022306
      dyz     :     0.030893
      dx2y2   :     0.022479
      dxy     :     0.004727
      f0      :     0.002650  f :     0.021205
      f+1     :     0.003353
      f-1     :     0.004526
      f+2     :     0.004806
      f-2     :     0.002670
      f+3     :     0.001197
      f-3     :     0.002002
 44 H s       :     0.621514  s :     0.621514
      pz      :     0.153519  p :     0.373293
      px      :     0.122399
      py      :     0.097375
      dz2     :     0.028863  d :     0.100688
      dxz     :     0.021057
      dyz     :     0.021741
      dx2y2   :     0.014725
      dxy     :     0.014302
 45 H s       :     0.624895  s :     0.624895
      pz      :     0.123745  p :     0.423409
      px      :     0.122477
      py      :     0.177187
      dz2     :     0.012665  d :     0.107628
      dxz     :     0.004988
      dyz     :     0.034343
      dx2y2   :     0.021032
      dxy     :     0.034600
 46 O s       :     3.212072  s :     3.212072
      pz      :     1.404502  p :     4.467351
      px      :     1.585925
      py      :     1.476924
      dz2     :     0.020039  d :     0.069578
      dxz     :     0.016119
      dyz     :     0.011040
      dx2y2   :     0.005020
      dxy     :     0.017359
      f0      :     0.003245  f :     0.017149
      f+1     :     0.004766
      f-1     :     0.001411
      f+2     :     0.000497
      f-2     :     0.003375
      f+3     :     0.003308
      f-3     :     0.000547
 47 H s       :     0.633103  s :     0.633103
      pz      :     0.089636  p :     0.374092
      px      :     0.134045
      py      :     0.150411
      dz2     :     0.014565  d :     0.097887
      dxz     :     0.010504
      dyz     :     0.018038
      dx2y2   :     0.028852
      dxy     :     0.025928
 48 H s       :     0.637078  s :     0.637078
      pz      :     0.155729  p :     0.373235
      px      :     0.122198
      py      :     0.095308
      dz2     :     0.032555  d :     0.096973
      dxz     :     0.029095
      dyz     :     0.023286
      dx2y2   :     0.006035
      dxy     :     0.006002
 49 O s       :     3.153005  s :     3.153005
      pz      :     1.413308  p :     4.389975
      px      :     1.467945
      py      :     1.508722
      dz2     :     0.019152  d :     0.104408
      dxz     :     0.031249
      dyz     :     0.023661
      dx2y2   :     0.007846
      dxy     :     0.022500
      f0      :     0.002914  f :     0.020185
      f+1     :     0.003747
      f-1     :     0.002535
      f+2     :     0.002471
      f-2     :     0.004039
      f+3     :     0.000772
      f-3     :     0.003707
 50 H s       :     0.625972  s :     0.625972
      pz      :     0.102375  p :     0.397644
      px      :     0.164218
      py      :     0.131051
      dz2     :     0.016687  d :     0.109237
      dxz     :     0.021462
      dyz     :     0.011973
      dx2y2   :     0.032871
      dxy     :     0.026244
 51 H s       :     0.624894  s :     0.624894
      pz      :     0.170902  p :     0.399197
      px      :     0.112280
      py      :     0.116014
      dz2     :     0.032445  d :     0.102097
      dxz     :     0.026937
      dyz     :     0.024771
      dx2y2   :     0.007791
      dxy     :     0.010153
 52 O s       :     3.183261  s :     3.183261
      pz      :     1.512501  p :     4.493322
      px      :     1.404830
      py      :     1.575991
      dz2     :     0.014048  d :     0.076086
      dxz     :     0.026709
      dyz     :     0.001894
      dx2y2   :     0.010450
      dxy     :     0.022984
      f0      :     0.001424  f :     0.017447
      f+1     :     0.005579
      f-1     :     0.001538
      f+2     :     0.001903
      f-2     :     0.002594
      f+3     :     0.002270
      f-3     :     0.002138
 53 H s       :     0.588119  s :     0.588119
      pz      :     0.100758  p :     0.458968
      px      :     0.189629
      py      :     0.168581
      dz2     :     0.008417  d :     0.102661
      dxz     :     0.020128
      dyz     :     0.013953
      dx2y2   :     0.035481
      dxy     :     0.024683
 54 H s       :     0.639047  s :     0.639047
      pz      :     0.166996  p :     0.400326
      px      :     0.118113
      py      :     0.115216
      dz2     :     0.034725  d :     0.106813
      dxz     :     0.024806
      dyz     :     0.023436
      dx2y2   :     0.010170
      dxy     :     0.013675
 55 O s       :     3.184250  s :     3.184250
      pz      :     1.655544  p :     4.473796
      px      :     1.487200
      py      :     1.331052
      dz2     :     0.013627  d :     0.083593
      dxz     :     0.008123
      dyz     :     0.004885
      dx2y2   :     0.040360
      dxy     :     0.016597
      f0      :     0.001166  f :     0.017254
      f+1     :     0.001548
      f-1     :     0.002197
      f+2     :     0.000889
      f-2     :     0.000857
      f+3     :     0.003448
      f-3     :     0.007149
 56 H s       :     0.652577  s :     0.652577
      pz      :     0.141261  p :     0.442643
      px      :     0.199819
      py      :     0.101563
      dz2     :     0.013002  d :     0.115572
      dxz     :     0.035321
      dyz     :     0.006907
      dx2y2   :     0.034038
      dxy     :     0.026304
 57 H s       :     0.605461  s :     0.605461
      pz      :     0.108475  p :     0.379619
      px      :     0.089950
      py      :     0.181194
      dz2     :     0.008195  d :     0.092784
      dxz     :     0.000525
      dyz     :     0.032779
      dx2y2   :     0.022668
      dxy     :     0.028617
 58 O s       :     3.217951  s :     3.217951
      pz      :     1.530646  p :     4.477253
      px      :     1.594359
      py      :     1.352248
      dz2     :     0.011998  d :     0.076576
      dxz     :     0.016339
      dyz     :     0.011439
      dx2y2   :     0.020646
      dxy     :     0.016155
      f0      :     0.000133  f :     0.017000
      f+1     :     0.002657
      f-1     :     0.003326
      f+2     :     0.001010
      f-2     :     0.003987
      f+3     :     0.003927
      f-3     :     0.001961
 59 H s       :     0.631293  s :     0.631293
      pz      :     0.104796  p :     0.388985
      px      :     0.123479
      py      :     0.160710
      dz2     :     0.008742  d :     0.102329
      dxz     :     0.003233
      dyz     :     0.030609
      dx2y2   :     0.026924
      dxy     :     0.032820
 60 H s       :     0.618087  s :     0.618087
      pz      :     0.138508  p :     0.353904
      px      :     0.129927
      py      :     0.085469
      dz2     :     0.026419  d :     0.091864
      dxz     :     0.021545
      dyz     :     0.015599
      dx2y2   :     0.015216
      dxy     :     0.013086
 61 O s       :     3.218894  s :     3.218894
      pz      :     1.587075  p :     4.490618
      px      :     1.563366
      py      :     1.340177
      dz2     :     0.012781  d :     0.070170
      dxz     :     0.010444
      dyz     :     0.012333
      dx2y2   :     0.012330
      dxy     :     0.022281
      f0      :     0.001461  f :     0.015902
      f+1     :     0.001005
      f-1     :     0.002209
      f+2     :     0.000562
      f-2     :     0.003784
      f+3     :     0.004493
      f-3     :     0.002388
 62 H s       :     0.607221  s :     0.607221
      pz      :     0.095621  p :     0.349851
      px      :     0.111522
      py      :     0.142709
      dz2     :     0.009858  d :     0.090961
      dxz     :     0.006047
      dyz     :     0.024038
      dx2y2   :     0.023081
      dxy     :     0.027938
 63 H s       :     0.628311  s :     0.628311
      pz      :     0.130781  p :     0.377562
      px      :     0.147050
      py      :     0.099730
      dz2     :     0.021777  d :     0.100080
      dxz     :     0.020647
      dyz     :     0.015082
      dx2y2   :     0.022293
      dxy     :     0.020280
 64 O s       :     3.224564  s :     3.224564
      pz      :     1.499665  p :     4.496892
      px      :     1.565293
      py      :     1.431934
      dz2     :     0.006018  d :     0.080500
      dxz     :     0.018660
      dyz     :     0.023341
      dx2y2   :     0.010882
      dxy     :     0.021600
      f0      :     0.002411  f :     0.016688
      f+1     :     0.001454
      f-1     :     0.001208
      f+2     :     0.001043
      f-2     :     0.005766
      f+3     :     0.002936
      f-3     :     0.001870
 65 H s       :     0.607672  s :     0.607672
      pz      :     0.089372  p :     0.318883
      px      :     0.107423
      py      :     0.122088
      dz2     :     0.013771  d :     0.081415
      dxz     :     0.011168
      dyz     :     0.016499
      dx2y2   :     0.018835
      dxy     :     0.021142
 66 H s       :     0.633516  s :     0.633516
      pz      :     0.146091  p :     0.408875
      px      :     0.148160
      py      :     0.114625
      dz2     :     0.028057  d :     0.103802
      dxz     :     0.023393
      dyz     :     0.016467
      dx2y2   :     0.017936
      dxy     :     0.017950
 67 O s       :     3.204592  s :     3.204592
      pz      :     1.535822  p :     4.522395
      px      :     1.536219
      py      :     1.450353
      dz2     :     0.010989  d :     0.069069
      dxz     :     0.016054
      dyz     :     0.021172
      dx2y2   :     0.003900
      dxy     :     0.016954
      f0      :     0.002181  f :     0.016385
      f+1     :     0.003072
      f-1     :     0.002800
      f+2     :     0.000946
      f-2     :     0.003781
      f+3     :     0.002144
      f-3     :     0.001461
 68 H s       :     0.633731  s :     0.633731
      pz      :     0.164396  p :     0.386764
      px      :     0.120658
      py      :     0.101710
      dz2     :     0.030666  d :     0.102937
      dxz     :     0.024563
      dyz     :     0.022120
      dx2y2   :     0.014818
      dxy     :     0.010769
 69 H s       :     0.598563  s :     0.598563
      pz      :     0.123782  p :     0.415318
      px      :     0.119701
      py      :     0.171835
      dz2     :     0.010467  d :     0.096363
      dxz     :     0.011639
      dyz     :     0.022714
      dx2y2   :     0.028829
      dxy     :     0.022714
 70 O s       :     3.221265  s :     3.221265
      pz      :     1.353338  p :     4.408730
      px      :     1.488778
      py      :     1.566614
      dz2     :     0.018804  d :     0.112826
      dxz     :     0.031245
      dyz     :     0.028083
      dx2y2   :     0.013378
      dxy     :     0.021316
      f0      :     0.003418  f :     0.021714
      f+1     :     0.004501
      f-1     :     0.002722
      f+2     :     0.002961
      f-2     :     0.004171
      f+3     :     0.000630
      f-3     :     0.003312
 71 H s       :     0.617151  s :     0.617151
      pz      :     0.148126  p :     0.356740
      px      :     0.107304
      py      :     0.101310
      dz2     :     0.029412  d :     0.094348
      dxz     :     0.027716
      dyz     :     0.024939
      dx2y2   :     0.005365
      dxy     :     0.006917
 72 H s       :     0.584487  s :     0.584487
      pz      :     0.082148  p :     0.306321
      px      :     0.125200
      py      :     0.098974
      dz2     :     0.014255  d :     0.078420
      dxz     :     0.017622
      dyz     :     0.010646
      dx2y2   :     0.017806
      dxy     :     0.018091
 73 O s       :     3.212090  s :     3.212090
      pz      :     1.681765  p :     4.476203
      px      :     1.495035
      py      :     1.299403
      dz2     :     0.015348  d :     0.073745
      dxz     :     0.002230
      dyz     :     0.004902
      dx2y2   :     0.016345
      dxy     :     0.034920
      f0      :     0.001743  f :     0.019299
      f+1     :     0.001638
      f-1     :     0.001208
      f+2     :     0.000581
      f-2     :     0.002069
      f+3     :     0.007837
      f-3     :     0.004224
 74 H s       :     0.614133  s :     0.614133
      pz      :     0.110780  p :     0.357520
      px      :     0.142669
      py      :     0.104071
      dz2     :     0.010071  d :     0.094466
      dxz     :     0.016156
      dyz     :     0.017056
      dx2y2   :     0.027156
      dxy     :     0.024027
 75 H s       :     0.620293  s :     0.620293
      pz      :     0.117882  p :     0.378210
      px      :     0.128665
      py      :     0.131663
      dz2     :     0.010224  d :     0.100327
      dxz     :     0.009502
      dyz     :     0.026267
      dx2y2   :     0.024917
      dxy     :     0.029417
 76 O s       :     3.220560  s :     3.220560
      pz      :     1.428906  p :     4.547715
      px      :     1.519352
      py      :     1.599457
      dz2     :     0.007290  d :     0.071768
      dxz     :     0.022561
      dyz     :     0.023900
      dx2y2   :     0.012251
      dxy     :     0.005767
      f0      :     0.002370  f :     0.016567
      f+1     :     0.001558
      f-1     :     0.002616
      f+2     :     0.005011
      f-2     :     0.002302
      f+3     :     0.002186
      f-3     :     0.000524
 77 H s       :     0.606579  s :     0.606579
      pz      :     0.097879  p :     0.346728
      px      :     0.156120
      py      :     0.092729
      dz2     :     0.018396  d :     0.090088
      dxz     :     0.023079
      dyz     :     0.009464
      dx2y2   :     0.019447
      dxy     :     0.019701
 78 H s       :     0.615893  s :     0.615893
      pz      :     0.191443  p :     0.487665
      px      :     0.115999
      py      :     0.180223
      dz2     :     0.029064  d :     0.102411
      dxz     :     0.022045
      dyz     :     0.024015
      dx2y2   :     0.014010
      dxy     :     0.013278
 79 O s       :     3.165048  s :     3.165048
      pz      :     1.475406  p :     4.407476
      px      :     1.481273
      py      :     1.450797
      dz2     :     0.009491  d :     0.103388
      dxz     :     0.020488
      dyz     :     0.023411
      dx2y2   :     0.018898
      dxy     :     0.031100
      f0      :     0.002468  f :     0.019775
      f+1     :     0.001096
      f-1     :     0.002043
      f+2     :     0.003444
      f-2     :     0.004527
      f+3     :     0.003086
      f-3     :     0.003110
 80 H s       :     0.612133  s :     0.612133
      pz      :     0.164439  p :     0.465512
      px      :     0.137063
      py      :     0.164009
      dz2     :     0.027715  d :     0.106618
      dxz     :     0.018961
      dyz     :     0.021012
      dx2y2   :     0.018481
      dxy     :     0.020449
 81 H s       :     0.621456  s :     0.621456
      pz      :     0.114933  p :     0.444190
      px      :     0.211643
      py      :     0.117614
      dz2     :     0.017491  d :     0.105183
      dxz     :     0.026223
      dyz     :     0.009015
      dx2y2   :     0.028063
      dxy     :     0.024392
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133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
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482 Q 
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516 Q 
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518 Q 
519 Q 
520 Q 
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523 Q 
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527 Q 
528 Q 
529 Q 
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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 
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545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
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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 
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577 Q 
578 Q 
579 Q 
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617 Q 
618 Q 
619 Q 
620 Q 
621 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      6.1629     6.0000    -0.1629     3.4178     3.4178     0.0000
  1 H      0.7967     1.0000     0.2033     1.0085     1.0085     0.0000
  2 H      0.7787     1.0000     0.2213     0.9334     0.9334     0.0000
  3 C      6.2155     6.0000    -0.2155     3.6641     3.6641     0.0000
  4 H      0.8285     1.0000     0.1715     0.9564     0.9564     0.0000
  5 H      0.8633     1.0000     0.1367     0.9818     0.9818    -0.0000
  6 C      6.1136     6.0000    -0.1136     3.3585     3.3585     0.0000
  7 H      0.8501     1.0000     0.1499     1.0061     1.0061     0.0000
  8 H      0.8039     1.0000     0.1961     0.9235     0.9235    -0.0000
  9 C      6.2481     6.0000    -0.2481     3.6266     3.6266     0.0000
 10 H      0.8036     1.0000     0.1964     0.9819     0.9819    -0.0000
 11 H      0.8211     1.0000     0.1789     0.9816     0.9816     0.0000
 12 O      8.5768     8.0000    -0.5768     1.8317     1.8317    -0.0000
 13 H      0.7816     1.0000     0.2184     0.9837     0.9837     0.0000
 14 O      8.6876     8.0000    -0.6876     1.8319     1.8319     0.0000
 15 H      0.6497     1.0000     0.3503     0.8823     0.8823    -0.0000
 16 O      8.5618     8.0000    -0.5618     1.9521     1.9521    -0.0000
 17 H      0.7811     1.0000     0.2189     0.9988     0.9988     0.0000
 18 H      0.7066     1.0000     0.2934     0.9341     0.9341    -0.0000
 19 O      8.5551     8.0000    -0.5551     2.0691     2.0691     0.0000
 20 H      0.7136     1.0000     0.2864     0.9328     0.9328     0.0000
 21 H      0.7547     1.0000     0.2453     0.9464     0.9464     0.0000
 22 O      8.5507     8.0000    -0.5507     1.9264     1.9264    -0.0000
 23 H      0.7565     1.0000     0.2435     0.9778     0.9778     0.0000
 24 H      0.7423     1.0000     0.2577     0.9672     0.9672     0.0000
 25 O      8.5448     8.0000    -0.5448     1.9798     1.9798     0.0000
 26 H      0.7395     1.0000     0.2605     0.9810     0.9810     0.0000
 27 H      0.7150     1.0000     0.2850     0.9442     0.9442    -0.0000
 28 O      8.4891     8.0000    -0.4891     1.8841     1.8841    -0.0000
 29 H      0.8374     1.0000     0.1626     1.0336     1.0336    -0.0000
 30 H      0.6749     1.0000     0.3251     0.9200     0.9200     0.0000
 31 O      8.6364     8.0000    -0.6364     1.8011     1.8011    -0.0000
 32 H      0.6722     1.0000     0.3278     0.9387     0.9387     0.0000
 33 H      0.7044     1.0000     0.2956     0.8969     0.8969     0.0000
 34 O      8.6637     8.0000    -0.6637     1.7784     1.7784     0.0000
 35 H      0.6551     1.0000     0.3449     0.9454     0.9454     0.0000
 36 H      0.7066     1.0000     0.2934     0.9809     0.9809     0.0000
 37 O      8.5185     8.0000    -0.5185     1.9542     1.9542     0.0000
 38 H      0.7258     1.0000     0.2742     0.9653     0.9653     0.0000
 39 H      0.7433     1.0000     0.2567     0.9853     0.9853     0.0000
 40 O      8.4502     8.0000    -0.4502     1.9636     1.9636    -0.0000
 41 H      0.8048     1.0000     0.1952     1.0067     1.0067    -0.0000
 42 H      0.7150     1.0000     0.2850     0.9638     0.9638    -0.0000
 43 O      8.4526     8.0000    -0.4526     1.9522     1.9522    -0.0000
 44 H      0.7716     1.0000     0.2284     0.9840     0.9840    -0.0000
 45 H      0.7647     1.0000     0.2353     0.9757     0.9757    -0.0000
 46 O      8.4587     8.0000    -0.4587     1.9187     1.9187     0.0000
 47 H      0.7644     1.0000     0.2356     0.9735     0.9735     0.0000
 48 H      0.7727     1.0000     0.2273     0.9892     0.9892     0.0000
 49 O      8.4543     8.0000    -0.4543     1.9090     1.9090     0.0000
 50 H      0.7303     1.0000     0.2697     0.9703     0.9703     0.0000
 51 H      0.7896     1.0000     0.2104     1.0012     1.0012     0.0000
 52 O      8.5912     8.0000    -0.5912     1.8935     1.8935     0.0000
 53 H      0.6738     1.0000     0.3262     0.9725     0.9725     0.0000
 54 H      0.7550     1.0000     0.2450     0.9868     0.9868     0.0000
 55 O      8.4637     8.0000    -0.4637     1.8888     1.8888    -0.0000
 56 H      0.8020     1.0000     0.1980     1.0170     1.0170     0.0000
 57 H      0.7330     1.0000     0.2670     0.9867     0.9867    -0.0000
 58 O      8.5207     8.0000    -0.5207     1.9169     1.9169    -0.0000
 59 H      0.7238     1.0000     0.2762     0.9686     0.9686     0.0000
 60 H      0.7356     1.0000     0.2644     0.9754     0.9754    -0.0000
 61 O      8.5913     8.0000    -0.5913     1.8947     1.8947     0.0000
 62 H      0.6622     1.0000     0.3378     0.9286     0.9286    -0.0000
 63 H      0.7236     1.0000     0.2764     0.9509     0.9509     0.0000
 64 O      8.5628     8.0000    -0.5628     1.8692     1.8692    -0.0000
 65 H      0.6758     1.0000     0.3242     0.9288     0.9288     0.0000
 66 H      0.7566     1.0000     0.2434     0.9875     0.9875    -0.0000
 67 O      8.6227     8.0000    -0.6227     1.8123     1.8123     0.0000
 68 H      0.7379     1.0000     0.2621     0.9758     0.9758     0.0000
 69 H      0.6456     1.0000     0.3544     0.9103     0.9103     0.0000
 70 O      8.6001     8.0000    -0.6001     1.9426     1.9426     0.0000
 71 H      0.7085     1.0000     0.2915     0.9461     0.9461     0.0000
 72 H      0.6182     1.0000     0.3818     0.8756     0.8756     0.0000
 73 O      8.5647     8.0000    -0.5647     1.9027     1.9027    -0.0000
 74 H      0.7039     1.0000     0.2961     0.9451     0.9451    -0.0000
 75 H      0.7091     1.0000     0.2909     0.9547     0.9547    -0.0000
 76 O      8.6863     8.0000    -0.6863     1.8258     1.8258    -0.0000
 77 H      0.6720     1.0000     0.3280     0.9522     0.9522     0.0000
 78 H      0.6813     1.0000     0.3187     0.9488     0.9488    -0.0000
 79 O      8.4807     8.0000    -0.4807     1.8346     1.8346    -0.0000
 80 H      0.7089     1.0000     0.2911     0.9186     0.9186    -0.0000
 81 H      0.8294     1.0000     0.1706     1.0606     1.0606     0.0000
 82 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 83 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 84 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 85 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 86 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 87 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 88 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 89 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 90 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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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
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0478 B(  0-C ,  2-H ) :   0.9570 B(  0-C ,  3-C ) :   0.7520 
B(  0-C , 14-O ) :   0.7166 B(  3-C ,  4-H ) :   1.0090 B(  3-C ,  5-H ) :   1.0390 
B(  3-C ,  6-C ) :   0.7988 B(  6-C ,  7-H ) :   0.9879 B(  6-C ,  8-H ) :   0.9676 
B(  6-C ,  9-C ) :   0.6939 B(  9-C , 10-H ) :   1.0107 B(  9-C , 11-H ) :   1.0440 
B(  9-C , 12-O ) :   0.8025 B( 12-O , 13-H ) :   0.9738 B( 14-O , 15-H ) :   0.9038 
B( 14-O , 25-O ) :   0.1049 B( 16-O , 17-H ) :   0.9643 B( 16-O , 18-H ) :   0.9081 
B( 19-O , 20-H ) :   0.9090 B( 19-O , 21-H ) :   0.9637 B( 22-O , 23-H ) :   0.9470 
B( 22-O , 24-H ) :   0.9321 B( 25-O , 26-H ) :   0.9528 B( 25-O , 27-H ) :   0.9109 
B( 28-O , 29-H ) :   1.0023 B( 28-O , 30-H ) :   0.8950 B( 31-O , 32-H ) :   0.9244 
B( 31-O , 33-H ) :   0.8567 B( 34-O , 35-H ) :   0.8366 B( 34-O , 36-H ) :   0.9674 
B( 37-O , 38-H ) :   0.9555 B( 37-O , 39-H ) :   0.9742 B( 40-O , 41-H ) :   0.9716 
B( 40-O , 42-H ) :   0.9403 B( 43-O , 44-H ) :   0.9700 B( 43-O , 45-H ) :   0.9469 
B( 46-O , 47-H ) :   0.9615 B( 46-O , 48-H ) :   0.9762 B( 49-O , 50-H ) :   0.9616 
B( 49-O , 51-H ) :   0.9270 B( 52-O , 53-H ) :   0.8861 B( 52-O , 54-H ) :   0.9768 
B( 55-O , 56-H ) :   0.9715 B( 55-O , 57-H ) :   0.9293 B( 58-O , 59-H ) :   0.9542 
B( 58-O , 60-H ) :   0.9502 B( 61-O , 62-H ) :   0.9165 B( 61-O , 63-H ) :   0.9382 
B( 64-O , 65-H ) :   0.9110 B( 64-O , 66-H ) :   0.9352 B( 67-O , 68-H ) :   0.9626 
B( 67-O , 69-H ) :   0.8375 B( 70-O , 71-H ) :   0.9290 B( 70-O , 72-H ) :   0.8755 
B( 73-O , 74-H ) :   0.9324 B( 73-O , 75-H ) :   0.9380 B( 76-O , 77-H ) :   0.9449 
B( 76-O , 78-H ) :   0.8687 B( 79-O , 80-H ) :   0.8976 B( 79-O , 81-H ) :   0.9582 


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

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

Total SCF time: 0 days 0 hours 6 min 2 sec 

Total time                  ....     362.368 sec
Sum of individual times     ....     351.312 sec  ( 96.9%)

Fock matrix formation       ....     309.302 sec  ( 85.4%)
  Split-RI-J                ....      25.618 sec  (  8.3% of F)
  Chain of spheres X        ....     258.320 sec  ( 83.5% of F)
  XC integration            ....      20.433 sec  (  6.6% of F)
    Basis function eval.    ....       3.982 sec  ( 19.5% of XC)
    Density eval.           ....       7.868 sec  ( 38.5% of XC)
    XC-Functional eval.     ....       0.227 sec  (  1.1% of XC)
    XC-Potential eval.      ....       5.412 sec  ( 26.5% of XC)
Diagonalization             ....       6.539 sec  (  1.8%)
Density matrix formation    ....       1.119 sec  (  0.3%)
Population analysis         ....       1.879 sec  (  0.5%)
Initial guess               ....       3.277 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       6.923 sec  (  1.9%)
SOSCF solution              ....       6.624 sec  (  1.8%)
Grid generation             ....      15.649 sec  (  4.3%)

Maximum memory used throughout the entire SCF-calculation: 691.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2164.783475676704
-------------------------   --------------------



           ************************************************************
           *        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                  ...  622
Basis set dimensions             ... 2044
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 ( 17.7 sec)
RI-J gradient            (SHARK) ... done (  6.0 sec)
COSX-gradient                    ... done ( 65.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1620 FIXED CARTESIAN COORDINATES
   1   C   :   -0.041682799   -0.015862696   -0.018170183
   2   H   :    0.008459839   -0.019644297   -0.000866409
   3   H   :    0.009483670    0.004743904    0.020309666
   4   C   :   -0.017617583    0.018573180   -0.002743429
   5   H   :   -0.010931867   -0.006441422    0.008249633
   6   H   :    0.030483115    0.006046977   -0.001341780
   7   C   :    0.031664044    0.018482370    0.016213325
   8   H   :    0.010569508    0.000793518    0.003838986
   9   H   :   -0.030576963   -0.000013894   -0.021626121
  10   C   :    0.009596370    0.007573670    0.000683067
  11   H   :   -0.022237253   -0.016433624    0.001331899
  12   H   :   -0.000926818   -0.006678278    0.017913914
  13   O   :    0.017934981   -0.005204645   -0.026770522
  14   H   :   -0.005596518    0.001236679    0.009964202
  15   O   :    0.022765031   -0.000766049   -0.030821261
  16   H   :   -0.002436879    0.012578233    0.030902942
  17   O   :    0.003832243   -0.025330334   -0.004969328
  18   H   :   -0.013321846    0.007587968    0.005123340
  19   H   :    0.006270242    0.015465218   -0.000157765
  20   O   :    0.007196284    0.034323408   -0.007527782
  21   H   :    0.003545271    0.006734177   -0.004437670
  22   H   :   -0.015056048   -0.046715835    0.013955240
  23   O   :    0.003314296   -0.003712096   -0.000994866
  24   H   :   -0.016345512    0.003503943   -0.001011308
  25   H   :    0.006798787    0.001340148    0.002575927
  26   O   :    0.031123902    0.014813331   -0.009596184
  27   H   :   -0.007122505   -0.013181101    0.007452073
  28   H   :   -0.018790999   -0.000795346   -0.007350471
  29   O   :    0.009920923    0.022744363   -0.057560194
  30   H   :    0.007447944   -0.025541689    0.021928828
  31   H   :   -0.019313161    0.002532849    0.031833907
  32   O   :   -0.028812035   -0.007824880    0.002596393
  33   H   :    0.023199539    0.004446316    0.009254298
  34   H   :   -0.001064113    0.000094745   -0.001684074
  35   O   :    0.001604761    0.000525915    0.013474667
  36   H   :    0.009655758    0.010319638   -0.003478408
  37   H   :   -0.002246433    0.004600992    0.000120289
  38   O   :    0.000854490   -0.031779513   -0.002536192
  39   H   :   -0.004725527    0.002489108    0.002366597
  40   H   :    0.004197567    0.029399667    0.003838377
  41   O   :    0.002915886   -0.044231738    0.004003559
  42   H   :   -0.003153849    0.052916832   -0.018262968
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 601   Q   :    0.090829426   -0.125031253   -0.038356591
 602   Q   :   -0.032654722    0.021612043   -0.289940909
 603   Q   :    0.043918565    0.208711074    0.187678223
 604   Q   :   -0.007808774   -0.219549573    0.105028696
 605   Q   :    0.180296159    0.098071097    0.196152134
 606   Q   :   -0.105221674    0.188893253   -0.218624916
 607   Q   :   -0.075653398   -0.291868207    0.021177724
 608   Q   :    0.193170079   -0.165262601    0.025145405
 609   Q   :   -0.005432662    0.266142501    0.056716980
 610   Q   :   -0.191477093   -0.097579381   -0.067809565
 611   Q   :    0.217116672   -0.017985771    0.172661980
 612   Q   :   -0.307797772    0.039138571    0.115426151
 613   Q   :    0.087399720   -0.010485053   -0.289910678
 614   Q   :   -0.161700613    0.104632863   -0.188280977
 615   Q   :    0.076261315   -0.256516667   -0.009522378
 616   Q   :    0.085283724    0.158210486    0.203637993
 617   Q   :   -0.159512458    0.230353139    0.066090431
 618   Q   :   -0.039003890   -0.196416115   -0.213594257
 619   Q   :    0.200542991   -0.037577748    0.150330762
 620   Q   :    0.134190492   -0.215584317   -0.041988935
 621   Q   :   -0.026512995    0.150271219    0.204375842
 622   Q   :   -0.110190770    0.067301349   -0.156149805

Difference to translation invariance:
           :    0.0001232315   -0.0000021434   -0.0000352899

Difference to rotation invariance:
           :   -0.0046619952    0.0019926750   -0.0101178622

Norm of the cartesian gradient     ...    6.4221541997
RMS gradient                       ...    0.1486705367
MAX gradient                       ...    0.3330582810

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

Total SCF gradient time            ...      111.252 sec

One electron gradient       ....      17.686 sec  ( 15.9%)
RI-J Coulomb gradient       ....       6.048 sec  (  5.4%)
COSX gradient               ....      64.971 sec  ( 58.4%)
XC gradient                 ....      10.211 sec  (  9.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 497.9 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                                         ... final070.orca.gbw
Electron density                                ... final070.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.078926, 22.189444 23.051336)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.54895      -1.17026       0.84038
Nuclear contribution   :     -8.63809      10.84152       3.70002
                        -----------------------------------------
Total Dipole Moment    :    -10.18704       9.67126       4.54040
                        -----------------------------------------
Magnitude (a.u.)       :     14.76226
Magnitude (Debye)      :     37.52269



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003326     0.001786     0.001715 
Rotational constants in MHz :    99.717857    53.528515    51.410713 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -14.035347     3.416065    -3.043665 
x,y,z [Debye]:   -35.675018     8.682947    -7.736382 

 

Timings for individual modules:

Sum of individual times         ...      492.638 sec (=   8.211 min)
GTO integral calculation        ...       10.027 sec (=   0.167 min)   2.0 %
SCF iterations                  ...      367.013 sec (=   6.117 min)  74.5 %
SCF Gradient evaluation         ...      115.598 sec (=   1.927 min)  23.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 8 minutes 19 seconds 104 msec
