
                                 *****************
                                 * 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 = final073.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.88  10.49  9.52  #1
| 28>   H  12.53  10.88  10.25  #2
| 29>   H  11.77  11.09  8.62  #3
| 30>   C  10.59  10.27  10.18  #4
| 31>   H  9.8  10  9.39  #5
| 32>   H  10.58  9.34  10.77  #6
| 33>   C  10.01  11.44  11.06  #7
| 34>   H  8.97  11.32  11.05  #8
| 35>   H  10.18  12.41  10.54  #9
| 36>   C  10.56  11.66  12.41  #10
| 37>   H  10.34  12.68  12.82  #11
| 38>   H  11.63  11.47  12.43  #12
| 39>   O  9.98  10.83  13.43  #13
| 40>   H  9.03  11.09  13.63  #14
| 41>   O  12.41  9.24  9.06  #15
| 42>   H  12.96  9.4  8.29  #16
| 43>   O  10.98  6.97  9.04  #17
| 44>   H  11.55  7.73  8.94  #18
| 45>   H  11.15  6.35  8.34  #19
| 46>   O  6.38  12.27  11.04  #20
| 47>   H  6.39  11.34  10.74  #21
| 48>   H  6.63  12.82  10.31  #22
| 49>   O  10.87  15.65  11.34  #23
| 50>   H  11.35  16.04  10.62  #24
| 51>   H  11.36  14.8  11.52  #25
| 52>   O  9.64  13.62  15.56  #26
| 53>   H  8.92  13.98  16.11  #27
| 54>   H  10  14.44  15.24  #28
| 55>   O  7.83  11.76  14.52  #29
| 56>   H  7.15  12.4  14.25  #30
| 57>   H  8.58  12.29  14.83  #31
| 58>   O  10.52  12.39  17.68  #32
| 59>   H  10.31  13.01  16.94  #33
| 60>   H  9.68  12  18.03  #34
| 61>   O  3.71  10.43  11.95  #35
| 62>   H  4.42  10.98  11.65  #36
| 63>   H  2.86  10.83  11.55  #37
| 64>   O  7.72  14.17  17.58  #38
| 65>   H  8.47  14.48  18.12  #39
| 66>   H  7.16  14.93  17.44  #40
| 67>   O  13.46  7.11  10.97  #41
| 68>   H  12.77  6.52  11.31  #42
| 69>   H  13.13  7.96  10.67  #43
| 70>   O  10.94  8.26  12.94  #44
| 71>   H  11.78  8.67  12.76  #45
| 72>   H  10.44  9.1  13.12  #46
| 73>   O  11.27  15.73  15.21  #47
| 74>   H  11.36  16.62  14.95  #48
| 75>   H  11  15.83  16.15  #49
| 76>   O  13.8  10.35  6.26  #50
| 77>   H  13.08  10.18  5.64  #51
| 78>   H  14.03  11.3  6.24  #52
| 79>   O  13.96  11.78  13.19  #53
| 80>   H  13.95  10.9  13.62  #54
| 81>   H  14  12.39  13.99  #55
| 82>   O  7.92  16.19  10.82  #56
| 83>   H  8.76  16.01  11.25  #57
| 84>   H  7.25  16  11.47  #58
| 85>   O  10.54  18  12.94  #59
| 86>   H  11.29  18.11  13.55  #60
| 87>   H  10.71  17.11  12.5  #61
| 88>   O  13.04  13.75  11.41  #62
| 89>   H  13.65  14.35  11.8  #63
| 90>   H  13.44  12.92  11.74  #64
| 91>   O  10.96  5.96  11.55  #65
| 92>   H  10.91  6.24  10.67  #66
| 93>   H  10.79  6.78  12.01  #67
| 94>   O  15.76  7.85  9.27  #68
| 95>   H  14.83  7.71  9.66  #69
| 96>   H  16.06  7.1  8.74  #70
| 97>   O  11.79  10.67  15.83  #71
| 98>   H  11.18  11.06  16.44  #72
| 99>   H  11.57  11.02  14.96  #73
|100>   O  7.96  7.25  9.78  #74
|101>   H  8.79  7.21  9.34  #75
|102>   H  8.08  6.71  10.6  #76
|103>   O  9.19  7.55  6.11  #77
|104>   H  9.62  7.08  5.4  #78
|105>   H  9.36  7.04  6.91  #79
|106>   O  12.61  16.85  9.62  #80
|107>   H  11.9  17.36  9.25  #81
|108>   H  12.89  16.29  8.91  #82
|109>   O  12.26  5.16  6.6  #83
|110>   H  12.16  4.25  7.01  #84
|111>   H  13.08  5.12  6.1  #85
|112>   O  7.53  14.38  8.87  #86
|113>   H  6.85  14.6  8.23  #87
|114>   H  7.69  15.16  9.4  #88
|115>   O  6.22  9.43  10.04  #89
|116>   H  6.89  8.79  9.87  #90
|117>   H  5.65  9.55  9.24  #91
|118>   O  6.5  10.41  16.73  #92
|119>   H  6.62  9.48  16.85  #93
|120>   H  7  10.64  15.96  #94
|121>   O  5.91  13.27  13.51  #95
|122>   H  5.83  13.1  12.6  #96
|123>   H  5.01  13.13  13.83  #97
|124>   Q  0.6645  11.78$  21.11$  12.13$
|125>   Q  0.6645  11.71$  19.52$  12.13$
|126>   Q  -1.3290  12.05$  20.3$  12.01$
|127>   Q  0.6645  2.03$  16.45$  7.26$
|128>   Q  0.6645  2.1$  14.93$  7.46$
|129>   Q  -1.3290  2.41$  15.7$  7.23$
|130>   Q  0.6645  4.73$  8.81$  21.1$
|131>   Q  0.6645  4.7$  7.46$  22$
|132>   Q  -1.3290  5.07$  8.16$  21.55$
|133>   Q  0.6645  9.85$  16.43$  18.94$
|134>   Q  0.6645  9.75$  16.63$  17.49$
|135>   Q  -1.3290  9.92$  16.19$  18.16$
|136>   Q  0.6645  3.84$  16.02$  10.01$
|137>   Q  0.6645  5.28$  15.53$  10.43$
|138>   Q  -1.3290  4.47$  15.44$  10.19$
|139>   Q  0.6645  16.01$  17.28$  6.96$
|140>   Q  0.6645  16.22$  18.77$  6.42$
|141>   Q  -1.3290  15.79$  18.05$  6.64$
|142>   Q  0.6645  9.83$  1.74$  8.9$
|143>   Q  0.6645  8.72$  2.32$  9.89$
|144>   Q  -1.3290  9.11$  1.78$  9.33$
|145>   Q  0.6645  7.18$  3.79$  10.39$
|146>   Q  0.6645  7.93$  4.68$  11.2$
|147>   Q  -1.3290  7.87$  4.07$  10.68$
|148>   Q  0.6645  15.6$  12.29$  7.24$
|149>   Q  0.6645  14.78$  13.55$  7.18$
|150>   Q  -1.3290  15.19$  12.89$  6.87$
|151>   Q  0.6645  19.26$  16.04$  14.8$
|152>   Q  0.6645  18.2$  15.03$  14.38$
|153>   Q  -1.3290  18.8$  15.62$  14.23$
|154>   Q  0.6645  19.5$  8.54$  11.23$
|155>   Q  0.6645  20.87$  9.15$  10.9$
|156>   Q  -1.3290  20.33$  8.56$  11.22$
|157>   Q  0.6645  7.02$  13.6$  4$
|158>   Q  0.6645  7.63$  12.69$  2.89$
|159>   Q  -1.3290  7.53$  13.42$  3.32$
|160>   Q  0.6645  14.01$  8.19$  13.04$
|161>   Q  0.6645  13.01$  8.6$  14.02$
|162>   Q  -1.3290  13.62$  8.75$  13.48$
|163>   Q  0.6645  4.59$  12.58$  18.77$
|164>   Q  0.6645  3.85$  13.22$  19.98$
|165>   Q  -1.3290  3.97$  12.65$  19.35$
|166>   Q  0.6645  9.52$  8.39$  18.84$
|167>   Q  0.6645  10.58$  9.22$  19.82$
|168>   Q  -1.3290  9.8$  8.9$  19.5$
|169>   Q  0.6645  12.85$  17.57$  5.42$
|170>   Q  0.6645  13.95$  17.54$  6.49$
|171>   Q  -1.3290  13.2$  17.37$  6.17$
|172>   Q  0.6645  5.77$  9.35$  2.45$
|173>   Q  0.6645  6$  8.93$  0.99$
|174>   Q  -1.3290  6.23$  9.21$  1.77$
|175>   Q  0.6645  4.42$  3.78$  5.43$
|176>   Q  0.6645  5.47$  2.89$  6.01$
|177>   Q  -1.3290  4.83$  3.44$  6.05$
|178>   Q  0.6645  3.34$  9.3$  15.36$
|179>   Q  0.6645  3.31$  9.66$  13.9$
|180>   Q  -1.3290  3.21$  9.14$  14.55$
|181>   Q  0.6645  3.43$  10.92$  20.43$
|182>   Q  0.6645  2.77$  9.72$  20.24$
|183>   Q  -1.3290  3.17$  10.21$  20.71$
|184>   Q  0.6645  14.93$  19.06$  13.59$
|185>   Q  0.6645  16.19$  18.33$  14.17$
|186>   Q  -1.3290  15.37$  18.4$  13.97$
|187>   Q  0.6645  9.73$  4.48$  14.18$
|188>   Q  0.6645  9.54$  3.46$  15.32$
|189>   Q  -1.3290  9.68$  3.71$  14.52$
|190>   Q  0.6645  10.22$  7.03$  22.1$
|191>   Q  0.6645  9.66$  7.71$  20.77$
|192>   Q  -1.3290  9.88$  7.07$  21.31$
|193>   Q  0.6645  9.5$  16.01$  2.09$
|194>   Q  0.6645  8.5$  14.7$  2.21$
|195>   Q  -1.3290  8.81$  15.49$  1.96$
|196>   Q  0.6645  8.38$  14.42$  20.83$
|197>   Q  0.6645  8.76$  15.45$  21.91$
|198>   Q  -1.3290  8.77$  15.08$  21.17$
|199>   Q  0.6645  5.8$  4.66$  8.63$
|200>   Q  0.6645  5.36$  3.21$  8.89$
|201>   Q  -1.3290  5.67$  3.94$  9.11$
|202>   Q  0.6645  10.7$  13.85$  21.48$
|203>   Q  0.6645  11.43$  13.33$  22.65$
|204>   Q  -1.3290  11.33$  13.47$  21.82$
|205>   Q  0.6645  14.37$  12.21$  20.76$
|206>   Q  0.6645  15.02$  13.48$  21.33$
|207>   Q  -1.3290  14.6$  12.71$  21.35$
|208>   Q  0.6645  14.36$  6.05$  18.02$
|209>   Q  0.6645  13.63$  7.16$  17.44$
|210>   Q  -1.3290  14.26$  6.82$  17.87$
|211>   Q  0.6645  8.39$  17.94$  13.54$
|212>   Q  0.6645  6.96$  17.4$  13.89$
|213>   Q  -1.3290  7.78$  17.66$  14.04$
|214>   Q  0.6645  21.04$  7.44$  9.61$
|215>   Q  0.6645  22.47$  7.96$  9.49$
|216>   Q  -1.3290  21.75$  7.64$  9.23$
|217>   Q  0.6645  10.62$  17.83$  7.57$
|218>   Q  0.6645  10.36$  18.79$  8.78$
|219>   Q  -1.3290  10.48$  18.05$  8.38$
|220>   Q  0.6645  8.68$  19.44$  17.81$
|221>   Q  0.6645  8.21$  19.59$  19.22$
|222>   Q  -1.3290  8.37$  19.87$  18.48$
|223>   Q  0.6645  12.07$  15.6$  18.48$
|224>   Q  0.6645  13.44$  15.2$  18.59$
|225>   Q  -1.3290  12.85$  15.73$  18.37$
|226>   Q  0.6645  14.15$  14.01$  16.03$
|227>   Q  0.6645  13.14$  14.83$  15.29$
|228>   Q  -1.3290  13.79$  14.32$  15.34$
|229>   Q  0.6645  13.28$  14.71$  4.31$
|230>   Q  0.6645  13.08$  15.39$  5.55$
|231>   Q  -1.3290  12.85$  14.86$  4.99$
|232>   Q  0.6645  13.91$  10.1$  2.64$
|233>   Q  0.6645  14.44$  8.93$  3.42$
|234>   Q  -1.3290  13.9$  9.29$  2.9$
|235>   Q  0.6645  2.75$  16.58$  11.99$
|236>   Q  0.6645  2.01$  16.47$  13.34$
|237>   Q  -1.3290  2.64$  16.7$  12.82$
|238>   Q  0.6645  19.1$  3$  10.31$
|239>   Q  0.6645  18.96$  3.95$  11.5$
|240>   Q  -1.3290  18.88$  3.71$  10.68$
|241>   Q  0.6645  -0.6$  14.25$  8.39$
|242>   Q  0.6645  0.65$  13.51$  8.59$
|243>   Q  -1.3290  0.04$  13.82$  8.12$
|244>   Q  0.6645  20.4$  5.77$  8.7$
|245>   Q  0.6645  20.15$  4.71$  9.64$
|246>   Q  -1.3290  20.58$  5.07$  9.05$
|247>   Q  0.6645  4.6$  15.69$  7.67$
|248>   Q  0.6645  5.6$  16.76$  7.02$
|249>   Q  -1.3290  5.37$  16$  7.35$
|250>   Q  0.6645  19.17$  13.63$  10.61$
|251>   Q  0.6645  18.91$  13.35$  9.14$
|252>   Q  -1.3290  18.95$  13.84$  9.8$
|253>   Q  0.6645  19.42$  9.58$  2.78$
|254>   Q  0.6645  20.51$  8.38$  2.72$
|255>   Q  -1.3290  19.76$  8.77$  2.86$
|256>   Q  0.6645  7.57$  19.99$  11.7$
|257>   Q  0.6645  8.85$  20.74$  12.35$
|258>   Q  -1.3290  8.33$  20.41$  11.71$
|259>   Q  0.6645  9.9$  10.35$  2.49$
|260>   Q  0.6645  11.5$  10.37$  2.29$
|261>   Q  -1.3290  10.73$  10.1$  2.59$
|262>   Q  0.6645  4.7$  10.79$  16.67$
|263>   Q  0.6645  3.23$  10.74$  17.29$
|264>   Q  -1.3290  3.85$  10.84$  16.68$
|265>   Q  0.6645  20.86$  11.48$  5.28$
|266>   Q  0.6645  19.8$  11.05$  4.51$
|267>   Q  -1.3290  20.21$  11.03$  5.21$
|268>   Q  0.6645  4.61$  7.6$  5.52$
|269>   Q  0.6645  3.54$  6.82$  6.25$
|270>   Q  -1.3290  4.04$  6.99$  5.61$
|271>   Q  0.6645  15.51$  5.26$  13.99$
|272>   Q  0.6645  15.57$  3.83$  14.44$
|273>   Q  -1.3290  15.21$  4.49$  14.06$
|274>   Q  0.6645  12.6$  12.82$  2.65$
|275>   Q  0.6645  11.21$  12.93$  3.34$
|276>   Q  -1.3290  11.75$  13.04$  2.74$
|277>   Q  0.6645  9.18$  12.87$  6.28$
|278>   Q  0.6645  8.29$  13.49$  7.48$
|279>   Q  -1.3290  8.46$  13.06$  6.73$
|280>   Q  0.6645  7.08$  6.61$  3.5$
|281>   Q  0.6645  7.28$  7.81$  2.72$
|282>   Q  -1.3290  7.52$  7.08$  3.02$
|283>   Q  0.6645  15.69$  15.21$  4.43$
|284>   Q  0.6645  15.24$  15.9$  3.15$
|285>   Q  -1.3290  15.35$  15.23$  3.67$
|286>   Q  0.6645  1.94$  12.46$  10.56$
|287>   Q  0.6645  1.23$  12.32$  11.96$
|288>   Q  -1.3290  1.41$  12.13$  11.15$
|289>   Q  0.6645  14.49$  7.71$  19.82$
|290>   Q  0.6645  13.84$  6.97$  21.09$
|291>   Q  -1.3290  14.4$  7.47$  20.67$
|292>   Q  0.6645  15.34$  10.08$  5.09$
|293>   Q  0.6645  16.57$  9.16$  4.62$
|294>   Q  -1.3290  16.05$  9.9$  4.68$
|295>   Q  0.6645  21.07$  9.66$  6.25$
|296>   Q  0.6645  21.53$  8.88$  7.57$
|297>   Q  -1.3290  21.54$  9.13$  6.73$
|298>   Q  0.6645  16.76$  5.71$  1.38$
|299>   Q  0.6645  15.42$  5.79$  1.97$
|300>   Q  -1.3290  16.13$  5.43$  1.83$
|301>   Q  0.6645  18.69$  11.62$  2.16$
|302>   Q  0.6645  20.18$  11.28$  2.35$
|303>   Q  -1.3290  19.39$  11.48$  2.6$
|304>   Q  0.6645  18.44$  7.8$  1.56$
|305>   Q  0.6645  17.24$  7.94$  0.51$
|306>   Q  -1.3290  17.95$  7.6$  0.86$
|307>   Q  0.6645  2.75$  10.51$  6.31$
|308>   Q  0.6645  1.96$  9.24$  5.82$
|309>   Q  -1.3290  2.66$  9.72$  5.93$
|310>   Q  0.6645  5.3$  14.97$  4.33$
|311>   Q  0.6645  5.59$  14.72$  5.87$
|312>   Q  -1.3290  5.39$  14.51$  5.04$
|313>   Q  0.6645  15.84$  6.89$  5.02$
|314>   Q  0.6645  17.26$  6.97$  4.67$
|315>   Q  -1.3290  16.49$  7.25$  4.65$
|316>   Q  0.6645  13.43$  14.18$  8.95$
|317>   Q  0.6645  14.75$  14.77$  9.01$
|318>   Q  -1.3290  14$  14.61$  8.63$
|319>   Q  0.6645  16.85$  17.23$  9.43$
|320>   Q  0.6645  16.1$  18.51$  9.45$
|321>   Q  -1.3290  16.82$  18.05$  9.45$
|322>   Q  0.6645  16.38$  7.14$  17.43$
|323>   Q  0.6645  17.62$  6.29$  17.15$
|324>   Q  -1.3290  17.17$  7.01$  17.14$
|325>   Q  0.6645  15.71$  10.25$  16.48$
|326>   Q  0.6645  16.7$  10.77$  17.49$
|327>   Q  -1.3290  15.96$  10.78$  17.07$
|328>   Q  0.6645  5.2$  18.69$  12.35$
|329>   Q  0.6645  5.16$  19.66$  11.11$
|330>   Q  -1.3290  5.51$  19.28$  11.82$
|331>   Q  0.6645  14.4$  19.71$  10.69$
|332>   Q  0.6645  13.87$  18.53$  9.86$
|333>   Q  -1.3290  14.35$  19.21$  10.04$
|334>   Q  0.6645  13.71$  1.4$  6.29$
|335>   Q  0.6645  14.67$  2.1$  7.24$
|336>   Q  -1.3290  14.02$  1.6$  7.03$
|337>   Q  0.6645  16.95$  10.12$  6.61$
|338>   Q  0.6645  18.39$  9.92$  6.28$
|339>   Q  -1.3290  17.73$  9.91$  6.79$
|340>   Q  0.6645  17.03$  7.06$  14.88$
|341>   Q  0.6645  17.72$  6.07$  13.98$
|342>   Q  -1.3290  17.12$  6.59$  14.21$
|343>   Q  0.6645  6.76$  7.1$  16.25$
|344>   Q  0.6645  6.54$  7.29$  17.83$
|345>   Q  -1.3290  6.79$  7.48$  17.01$
|346>   Q  0.6645  11.38$  13.03$  5.43$
|347>   Q  0.6645  10.91$  11.58$  5.71$
|348>   Q  -1.3290  10.84$  12.36$  5.36$
|349>   Q  0.6645  16.59$  14.3$  5.91$
|350>   Q  0.6645  17.49$  15.56$  5.67$
|351>   Q  -1.3290  16.83$  15.11$  5.93$
|352>   Q  0.6645  8.6$  2.19$  13.75$
|353>   Q  0.6645  9.13$  0.98$  13.14$
|354>   Q  -1.3290  8.52$  1.42$  13.52$
|355>   Q  0.6645  5.77$  17.07$  19.33$
|356>   Q  0.6645  4.94$  18.06$  20.05$
|357>   Q  -1.3290  5.06$  17.34$  19.62$
|358>   Q  0.6645  8.76$  5.12$  4.44$
|359>   Q  0.6645  8.3$  4.16$  5.55$
|360>   Q  -1.3290  8.19$  4.64$  4.83$
|361>   Q  0.6645  5.52$  11.55$  5.21$
|362>   Q  0.6645  6.72$  11.77$  6.15$
|363>   Q  -1.3290  6.02$  11.38$  5.87$
|364>   Q  0.6645  2.51$  7.12$  8.76$
|365>   Q  0.6645  1.71$  6.7$  7.65$
|366>   Q  -1.3290  2.43$  6.8$  8.02$
|367>   Q  0.6645  18.35$  7.86$  7.18$
|368>   Q  0.6645  19.04$  7.01$  6.17$
|369>   Q  -1.3290  18.75$  7.18$  6.93$
|370>   Q  0.6645  5.93$  18.65$  8.45$
|371>   Q  0.6645  4.98$  19.37$  7.39$
|372>   Q  -1.3290  5.24$  18.75$  7.92$
|373>   Q  0.6645  4.86$  4.32$  16.62$
|374>   Q  0.6645  4.49$  3.32$  17.66$
|375>   Q  -1.3290  4.41$  4.04$  17.23$
|376>   Q  0.6645  19.12$  7$  3.98$
|377>   Q  0.6645  18.97$  5.49$  4.33$
|378>   Q  -1.3290  18.88$  6.34$  4.44$
|379>   Q  0.6645  12.2$  2.15$  8.09$
|380>   Q  0.6645  11.52$  3.16$  9.08$
|381>   Q  -1.3290  11.66$  2.76$  8.31$
|382>   Q  0.6645  9.06$  18.25$  15.61$
|383>   Q  0.6645  10.34$  18.49$  16.33$
|384>   Q  -1.3290  9.62$  18.12$  16.22$
|385>   Q  0.6645  15.84$  11.03$  9.76$
|386>   Q  0.6645  15.92$  9.94$  8.65$
|387>   Q  -1.3290  15.7$  10.68$  8.97$
|388>   Q  0.6645  8.01$  11.92$  1.01$
|389>   Q  0.6645  7.57$  10.66$  1.73$
|390>   Q  -1.3290  7.99$  11.36$  1.64$
|391>   Q  0.6645  10.43$  20.82$  16.06$
|392>   Q  0.6645  11.67$  20.87$  17.07$
|393>   Q  -1.3290  11.16$  20.55$  16.45$
|394>   Q  0.6645  3.71$  17.89$  9.15$
|395>   Q  0.6645  2.32$  17.38$  9.67$
|396>   Q  -1.3290  3.13$  17.68$  9.72$
|397>   Q  0.6645  18.54$  11.15$  8.18$
|398>   Q  0.6645  19.64$  11.83$  7.35$
|399>   Q  -1.3290  19.17$  11.7$  8.03$
|400>   Q  0.6645  5.79$  6.74$  7.12$
|401>   Q  0.6645  5.23$  5.23$  6.89$
|402>   Q  -1.3290  5.62$  5.9$  7.28$
|403>   Q  0.6645  20.07$  16.31$  7.83$
|404>   Q  0.6645  19.61$  15.48$  9.29$
|405>   Q  -1.3290  19.98$  16.12$  8.71$
|406>   Q  0.6645  12.57$  4.34$  16.91$
|407>   Q  0.6645  12.13$  4.25$  18.41$
|408>   Q  -1.3290  12.41$  4.64$  17.73$
|409>   Q  0.6645  7.85$  5.64$  7.18$
|410>   Q  0.6645  8.2$  4.78$  8.32$
|411>   Q  -1.3290  8.33$  5.14$  7.6$
|412>   Q  0.6645  10.07$  16.66$  4.66$
|413>   Q  0.6645  11.3$  16$  4.09$
|414>   Q  -1.3290  10.69$  16.57$  4.12$
|415>   Q  0.6645  6.25$  7.3$  20.04$
|416>   Q  0.6645  5.38$  6.19$  19.42$
|417>   Q  -1.3290  6.07$  6.67$  19.43$
|418>   Q  0.6645  0.1$  13.03$  13.88$
|419>   Q  0.6645  1.68$  13.03$  14.04$
|420>   Q  -1.3290  0.9$  13.1$  13.65$
|421>   Q  0.6645  10.68$  8.28$  2.17$
|422>   Q  0.6645  9.43$  7.65$  2.14$
|423>   Q  -1.3290  10.24$  7.64$  1.99$
|424>   Q  0.6645  17.1$  8.28$  10.73$
|425>   Q  0.6645  16.98$  7.33$  11.87$
|426>   Q  -1.3290  17.32$  7.95$  11.46$
|427>   Q  0.6645  17.09$  10.83$  0.87$
|428>   Q  0.6645  16.95$  12.32$  0.7$
|429>   Q  -1.3290  17.2$  11.6$  1.07$
|430>   Q  0.6645  15.24$  11.21$  12.07$
|431>   Q  0.6645  15.61$  9.81$  11.48$
|432>   Q  -1.3290  15.71$  10.65$  11.66$
|433>   Q  0.6645  12.61$  3.09$  11.16$
|434>   Q  0.6645  11.48$  4.08$  11.34$
|435>   Q  -1.3290  11.83$  3.41$  11.02$
|436>   Q  0.6645  3$  16.47$  15.32$
|437>   Q  0.6645  2.97$  15.86$  16.78$
|438>   Q  -1.3290  3.27$  15.98$  15.99$
|439>   Q  0.6645  14.98$  10.51$  18.69$
|440>   Q  0.6645  15.74$  10.19$  20$
|441>   Q  -1.3290  15.07$  10.31$  19.52$
|442>   Q  0.6645  17.63$  2.82$  3.69$
|443>   Q  0.6645  17.55$  4.32$  3.06$
|444>   Q  -1.3290  17.91$  3.59$  3.43$
|445>   Q  0.6645  19.75$  13.11$  15.32$
|446>   Q  0.6645  21.07$  13.23$  16.08$
|447>   Q  -1.3290  20.57$  12.91$  15.49$
|448>   Q  0.6645  14.82$  2.28$  11.47$
|449>   Q  0.6645  14.76$  3.41$  12.37$
|450>   Q  -1.3290  14.53$  3.02$  11.68$
|451>   Q  0.6645  4.97$  7.82$  13.44$
|452>   Q  0.6645  5.6$  8.19$  12.14$
|453>   Q  -1.3290  5.4$  7.65$  12.73$
|454>   Q  0.6645  3.05$  13.09$  8.18$
|455>   Q  0.6645  3.1$  14.03$  9.44$
|456>   Q  -1.3290  2.78$  13.41$  8.94$
|457>   Q  0.6645  7.79$  17.71$  9.78$
|458>   Q  0.6645  8.56$  18.17$  8.69$
|459>   Q  -1.3290  7.88$  18.14$  9.11$
|460>   Q  0.6645  2.54$  9.55$  9.53$
|461>   Q  0.6645  2.22$  8.93$  10.92$
|462>   Q  -1.3290  2.13$  9.08$  10.11$
|463>   Q  0.6645  1.11$  6.1$  14.17$
|464>   Q  0.6645  2.04$  7.31$  14.24$
|465>   Q  -1.3290  1.76$  6.57$  14.47$
|466>   Q  0.6645  17.04$  4.98$  8.82$
|467>   Q  0.6645  17.86$  5.75$  7.66$
|468>   Q  -1.3290  17.2$  5.29$  8.01$
|469>   Q  0.6645  3.6$  10.63$  2.65$
|470>   Q  0.6645  3.44$  9.68$  3.8$
|471>   Q  -1.3290  3.82$  9.95$  3.1$
|472>   Q  0.6645  11.82$  12.58$  18.67$
|473>   Q  0.6645  12.25$  12.74$  20.15$
|474>   Q  -1.3290  12.37$  12.52$  19.33$
|475>   Q  0.6645  4.93$  16.13$  13.13$
|476>   Q  0.6645  5.8$  15.01$  13.38$
|477>   Q  -1.3290  5.65$  15.73$  13.04$
|478>   Q  0.6645  21.93$  11.07$  10.19$
|479>   Q  0.6645  20.61$  11.19$  9.32$
|480>   Q  -1.3290  21.13$  10.94$  9.97$
|481>   Q  0.6645  15.54$  16.41$  18.35$
|482>   Q  0.6645  16.04$  14.98$  18.54$
|483>   Q  -1.3290  16.06$  15.82$  18.63$
|484>   Q  0.6645  17.14$  14.56$  2.95$
|485>   Q  0.6645  18.47$  13.94$  2.4$
|486>   Q  -1.3290  17.77$  14.42$  2.4$
|487>   Q  0.6645  20.38$  12.08$  11.31$
|488>   Q  0.6645  19.56$  12.22$  12.63$
|489>   Q  -1.3290  19.95$  12.51$  11.94$
|490>   Q  0.6645  3.97$  4.87$  13.38$
|491>   Q  0.6645  3.3$  5.32$  14.7$
|492>   Q  -1.3290  3.88$  4.92$  14.22$
|493>   Q  0.6645  10.59$  6.23$  3.43$
|494>   Q  0.6645  11.43$  5.61$  4.66$
|495>   Q  -1.3290  10.76$  5.7$  4.11$
|496>   Q  0.6645  13.11$  17.37$  2.27$
|497>   Q  0.6645  14.39$  18$  2.86$
|498>   Q  -1.3290  13.61$  17.71$  2.88$
|499>   Q  0.6645  17.06$  14.88$  9.52$
|500>   Q  0.6645  16$  15.35$  10.52$
|501>   Q  -1.3290  16.28$  15.12$  9.79$
|502>   Q  0.6645  15.31$  9.23$  1.19$
|503>   Q  0.6645  15.25$  8.5$  -0.15$
|504>   Q  -1.3290  15.61$  8.98$  0.46$
|505>   Q  0.6645  11.73$  8.64$  16.01$
|506>   Q  0.6645  11.46$  7.16$  16.47$
|507>   Q  -1.3290  11.89$  7.8$  16.09$
|508>   Q  0.6645  7.96$  20.7$  15.23$
|509>   Q  0.6645  8.7$  21.87$  14.82$
|510>   Q  -1.3290  8.67$  21.08$  15.05$
|511>   Q  0.6645  8.94$  15.88$  7.11$
|512>   Q  0.6645  8.42$  17.07$  6.23$
|513>   Q  -1.3290  8.96$  16.48$  6.51$
|514>   Q  0.6645  2.22$  12.89$  5.92$
|515>   Q  0.6645  3.74$  13.21$  5.88$
|516>   Q  -1.3290  3.03$  12.84$  6.18$
|517>   Q  0.6645  3.31$  8.08$  18.65$
|518>   Q  0.6645  2.12$  8.6$  18.03$
|519>   Q  -1.3290  2.82$  8.69$  18.44$
|520>   Q  0.6645  9.58$  2.72$  6.82$
|521>   Q  0.6645  9.87$  2.67$  5.39$
|522>   Q  -1.3290  9.44$  2.5$  6.05$
|523>   Q  0.6645  3.63$  12.27$  15.45$
|524>   Q  0.6645  3.43$  13.85$  15.51$
|525>   Q  -1.3290  3.51$  13.07$  15.11$
|526>   Q  0.6645  17.9$  13.41$  16.42$
|527>   Q  0.6645  17.4$  12.43$  15.26$
|528>   Q  -1.3290  17.65$  13.18$  15.63$
|529>   Q  0.6645  5.63$  17.14$  17.1$
|530>   Q  0.6645  7.08$  17.09$  16.58$
|531>   Q  -1.3290  6.43$  16.82$  17.08$
|532>   Q  0.6645  13.01$  9.4$  20.1$
|533>   Q  0.6645  12.28$  10.72$  20.06$
|534>   Q  -1.3290  12.35$  9.87$  20.21$
|535>   Q  0.6645  7.61$  11.04$  18.23$
|536>   Q  0.6645  8.51$  10.55$  19.4$
|537>   Q  -1.3290  8.13$  11.1$  18.88$
|538>   Q  0.6645  10.92$  2.58$  2.75$
|539>   Q  0.6645  10.73$  3.84$  3.53$
|540>   Q  -1.3290  10.94$  3.03$  3.46$
|541>   Q  0.6645  3.53$  5.51$  10.89$
|542>   Q  0.6645  4.34$  4.22$  11.07$
|543>   Q  -1.3290  3.7$  4.75$  11.18$
|544>   Q  0.6645  14.83$  15.06$  13.66$
|545>   Q  0.6645  15.06$  16.52$  13.16$
|546>   Q  -1.3290  15.04$  15.66$  13.09$
|547>   Q  0.6645  4.9$  5.65$  4.6$
|548>   Q  0.6645  6.25$  4.89$  4.15$
|549>   Q  -1.3290  5.5$  5.31$  4.05$
|550>   Q  0.6645  4.92$  10.6$  7.78$
|551>   Q  0.6645  3.97$  9.5$  7.47$
|552>   Q  -1.3290  4.39$  10.02$  7.97$
|553>   Q  0.6645  11.03$  1.43$  11.61$
|554>   Q  0.6645  11.59$  1.01$  13.02$
|555>   Q  -1.3290  11.11$  0.92$  12.34$
|556>   Q  0.6645  7.33$  8.05$  5.79$
|557>   Q  0.6645  6.46$  9.36$  5.9$
|558>   Q  -1.3290  6.63$  8.52$  5.94$
|559>   Q  0.6645  12.91$  3.77$  4.1$
|560>   Q  0.6645  13.63$  4.62$  3.21$
|561>   Q  -1.3290  13.53$  4.23$  3.92$
|562>   Q  0.6645  15.42$  5.56$  6.82$
|563>   Q  0.6645  15.11$  4.94$  5.33$
|564>   Q  -1.3290  15.13$  5.53$  6$
|565>   Q  0.6645  18.83$  18.67$  14.4$
|566>   Q  0.6645  18.1$  17.62$  13.56$
|567>   Q  -1.3290  18.23$  18.38$  13.84$
|568>   Q  0.6645  7.83$  20.49$  8.96$
|569>   Q  0.6645  7.8$  21.9$  8.98$
|570>   Q  -1.3290  7.51$  21.2$  8.74$
|571>   Q  0.6645  13.19$  7.17$  2.26$
|572>   Q  0.6645  12.76$  5.95$  1.31$
|573>   Q  -1.3290  13.22$  6.37$  1.91$
|574>   Q  0.6645  17.13$  2.46$  6.25$
|575>   Q  0.6645  16.65$  3.59$  7.15$
|576>   Q  -1.3290  16.65$  2.82$  6.85$
|577>   Q  0.6645  9.4$  6.61$  15.45$
|578>   Q  0.6645  10.52$  6.94$  14.38$
|579>   Q  -1.3290  9.87$  6.46$  14.74$
|580>   Q  0.6645  6.81$  1.41$  12.33$
|581>   Q  0.6645  5.35$  1.44$  12.68$
|582>   Q  -1.3290  6$  1.27$  12.19$
|583>   Q  0.6645  8.53$  6.75$  13.24$
|584>   Q  0.6645  7.03$  6.67$  12.62$
|585>   Q  -1.3290  7.92$  6.56$  12.67$
|586>   Q  0.6645  18.55$  8.21$  13.77$
|587>   Q  0.6645  19.95$  8.55$  13.49$
|588>   Q  -1.3290  19.27$  8.53$  13.96$
|589>   Q  0.6645  11.69$  19.29$  15.29$
|590>   Q  0.6645  12.97$  18.44$  15.14$
|591>   Q  -1.3290  12.15$  18.61$  15.03$
|592>   Q  0.6645  13.2$  4.19$  14.92$
|593>   Q  0.6645  11.77$  3.5$  14.9$
|594>   Q  -1.3290  12.56$  3.69$  15.2$
|595>   Q  0.6645  14.9$  12.19$  2.75$
|596>   Q  0.6645  14.28$  11.94$  1.3$
|597>   Q  -1.3290  14.31$  11.94$  2.18$
|598>   Q  0.6645  6.36$  21.16$  13.5$
|599>   Q  0.6645  5.8$  20.15$  14.26$
|600>   Q  -1.3290  6.1$  20.89$  14.2$
|601>   Q  0.6645  7.58$  3.88$  16.09$
|602>   Q  0.6645  7.91$  2.66$  16.93$
|603>   Q  -1.3290  7.93$  3.49$  16.74$
|604>   Q  0.6645  10.33$  9.22$  5.82$
|605>   Q  0.6645  10.87$  9.76$  4.46$
|606>   Q  -1.3290  10.88$  9.61$  5.3$
|607>   Q  0.6645  13.75$  17.23$  17.19$
|608>   Q  0.6645  14.98$  17.22$  16.19$
|609>   Q  -1.3290  14.55$  17.39$  16.91$
|610>   Q  0.6645  15.04$  12.61$  17.51$
|611>   Q  0.6645  13.88$  13.01$  18.35$
|612>   Q  -1.3290  14.61$  13.14$  17.98$
|613>   Q  0.6645  6.38$  13.1$  21.12$
|614>   Q  0.6645  7.57$  12.48$  20.45$
|615>   Q  -1.3290  7.2$  12.91$  21.05$
|616>   Q  0.6645  11.16$  21.16$  9.17$
|617>   Q  0.6645  9.9$  20.72$  9.94$
|618>   Q  -1.3290  10.4$  20.8$  9.28$
|619>   Q  0.6645  8.09$  4.44$  18.49$
|620>   Q  0.6645  7.64$  5.48$  19.51$
|621>   Q  -1.3290  8.12$  4.86$  19.21$
|622>   Q  0.6645  15.63$  4.98$  10.88$
|623>   Q  0.6645  17.12$  4.73$  10.87$
|624>   Q  -1.3290  16.42$  5.14$  10.63$
|625>   Q  0.6645  17.44$  10.86$  12.98$
|626>   Q  0.6645  18.49$  10.23$  13.83$
|627>   Q  -1.3290  18.01$  10.85$  13.56$
|628>   Q  0.6645  7.18$  18.58$  4.57$
|629>   Q  0.6645  6.99$  19.09$  6.03$
|630>   Q  -1.3290  7.32$  18.61$  5.42$
|631>   Q  0.6645  7.55$  5.53$  14.46$
|632>   Q  0.6645  5.97$  5.42$  14.66$
|633>   Q  -1.3290  6.78$  5.44$  14.89$
|634>   Q  0.6645  8.39$  6.89$  17.46$
|635>   Q  0.6645  9.42$  6.19$  18.32$
|636>   Q  -1.3290  9.16$  6.74$  17.74$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.880000   10.490000    9.520000
  H     12.530000   10.880000   10.250000
  H     11.770000   11.090000    8.620000
  C     10.590000   10.270000   10.180000
  H      9.800000   10.000000    9.390000
  H     10.580000    9.340000   10.770000
  C     10.010000   11.440000   11.060000
  H      8.970000   11.320000   11.050000
  H     10.180000   12.410000   10.540000
  C     10.560000   11.660000   12.410000
  H     10.340000   12.680000   12.820000
  H     11.630000   11.470000   12.430000
  O      9.980000   10.830000   13.430000
  H      9.030000   11.090000   13.630000
  O     12.410000    9.240000    9.060000
  H     12.960000    9.400000    8.290000
  O     10.980000    6.970000    9.040000
  H     11.550000    7.730000    8.940000
  H     11.150000    6.350000    8.340000
  O      6.380000   12.270000   11.040000
  H      6.390000   11.340000   10.740000
  H      6.630000   12.820000   10.310000
  O     10.870000   15.650000   11.340000
  H     11.350000   16.040000   10.620000
  H     11.360000   14.800000   11.520000
  O      9.640000   13.620000   15.560000
  H      8.920000   13.980000   16.110000
  H     10.000000   14.440000   15.240000
  O      7.830000   11.760000   14.520000
  H      7.150000   12.400000   14.250000
  H      8.580000   12.290000   14.830000
  O     10.520000   12.390000   17.680000
  H     10.310000   13.010000   16.940000
  H      9.680000   12.000000   18.030000
  O      3.710000   10.430000   11.950000
  H      4.420000   10.980000   11.650000
  H      2.860000   10.830000   11.550000
  O      7.720000   14.170000   17.580000
  H      8.470000   14.480000   18.120000
  H      7.160000   14.930000   17.440000
  O     13.460000    7.110000   10.970000
  H     12.770000    6.520000   11.310000
  H     13.130000    7.960000   10.670000
  O     10.940000    8.260000   12.940000
  H     11.780000    8.670000   12.760000
  H     10.440000    9.100000   13.120000
  O     11.270000   15.730000   15.210000
  H     11.360000   16.620000   14.950000
  H     11.000000   15.830000   16.150000
  O     13.800000   10.350000    6.260000
  H     13.080000   10.180000    5.640000
  H     14.030000   11.300000    6.240000
  O     13.960000   11.780000   13.190000
  H     13.950000   10.900000   13.620000
  H     14.000000   12.390000   13.990000
  O      7.920000   16.190000   10.820000
  H      8.760000   16.010000   11.250000
  H      7.250000   16.000000   11.470000
  O     10.540000   18.000000   12.940000
  H     11.290000   18.110000   13.550000
  H     10.710000   17.110000   12.500000
  O     13.040000   13.750000   11.410000
  H     13.650000   14.350000   11.800000
  H     13.440000   12.920000   11.740000
  O     10.960000    5.960000   11.550000
  H     10.910000    6.240000   10.670000
  H     10.790000    6.780000   12.010000
  O     15.760000    7.850000    9.270000
  H     14.830000    7.710000    9.660000
  H     16.060000    7.100000    8.740000
  O     11.790000   10.670000   15.830000
  H     11.180000   11.060000   16.440000
  H     11.570000   11.020000   14.960000
  O      7.960000    7.250000    9.780000
  H      8.790000    7.210000    9.340000
  H      8.080000    6.710000   10.600000
  O      9.190000    7.550000    6.110000
  H      9.620000    7.080000    5.400000
  H      9.360000    7.040000    6.910000
  O     12.610000   16.850000    9.620000
  H     11.900000   17.360000    9.250000
  H     12.890000   16.290000    8.910000
  O     12.260000    5.160000    6.600000
  H     12.160000    4.250000    7.010000
  H     13.080000    5.120000    6.100000
  O      7.530000   14.380000    8.870000
  H      6.850000   14.600000    8.230000
  H      7.690000   15.160000    9.400000
  O      6.220000    9.430000   10.040000
  H      6.890000    8.790000    9.870000
  H      5.650000    9.550000    9.240000
  O      6.500000   10.410000   16.730000
  H      6.620000    9.480000   16.850000
  H      7.000000   10.640000   15.960000
  O      5.910000   13.270000   13.510000
  H      5.830000   13.100000   12.600000
  H      5.010000   13.130000   13.830000
  Q     11.780000   21.110000   12.130000
  Q     11.710000   19.520000   12.130000
  Q     12.050000   20.300000   12.010000
  Q      2.030000   16.450000    7.260000
  Q      2.100000   14.930000    7.460000
  Q      2.410000   15.700000    7.230000
  Q      4.730000    8.810000   21.100000
  Q      4.700000    7.460000   22.000000
  Q      5.070000    8.160000   21.550000
  Q      9.850000   16.430000   18.940000
  Q      9.750000   16.630000   17.490000
  Q      9.920000   16.190000   18.160000
  Q      3.840000   16.020000   10.010000
  Q      5.280000   15.530000   10.430000
  Q      4.470000   15.440000   10.190000
  Q     16.010000   17.280000    6.960000
  Q     16.220000   18.770000    6.420000
  Q     15.790000   18.050000    6.640000
  Q      9.830000    1.740000    8.900000
  Q      8.720000    2.320000    9.890000
  Q      9.110000    1.780000    9.330000
  Q      7.180000    3.790000   10.390000
  Q      7.930000    4.680000   11.200000
  Q      7.870000    4.070000   10.680000
  Q     15.600000   12.290000    7.240000
  Q     14.780000   13.550000    7.180000
  Q     15.190000   12.890000    6.870000
  Q     19.260000   16.040000   14.800000
  Q     18.200000   15.030000   14.380000
  Q     18.800000   15.620000   14.230000
  Q     19.500000    8.540000   11.230000
  Q     20.870000    9.150000   10.900000
  Q     20.330000    8.560000   11.220000
  Q      7.020000   13.600000    4.000000
  Q      7.630000   12.690000    2.890000
  Q      7.530000   13.420000    3.320000
  Q     14.010000    8.190000   13.040000
  Q     13.010000    8.600000   14.020000
  Q     13.620000    8.750000   13.480000
  Q      4.590000   12.580000   18.770000
  Q      3.850000   13.220000   19.980000
  Q      3.970000   12.650000   19.350000
  Q      9.520000    8.390000   18.840000
  Q     10.580000    9.220000   19.820000
  Q      9.800000    8.900000   19.500000
  Q     12.850000   17.570000    5.420000
  Q     13.950000   17.540000    6.490000
  Q     13.200000   17.370000    6.170000
  Q      5.770000    9.350000    2.450000
  Q      6.000000    8.930000    0.990000
  Q      6.230000    9.210000    1.770000
  Q      4.420000    3.780000    5.430000
  Q      5.470000    2.890000    6.010000
  Q      4.830000    3.440000    6.050000
  Q      3.340000    9.300000   15.360000
  Q      3.310000    9.660000   13.900000
  Q      3.210000    9.140000   14.550000
  Q      3.430000   10.920000   20.430000
  Q      2.770000    9.720000   20.240000
  Q      3.170000   10.210000   20.710000
  Q     14.930000   19.060000   13.590000
  Q     16.190000   18.330000   14.170000
  Q     15.370000   18.400000   13.970000
  Q      9.730000    4.480000   14.180000
  Q      9.540000    3.460000   15.320000
  Q      9.680000    3.710000   14.520000
  Q     10.220000    7.030000   22.100000
  Q      9.660000    7.710000   20.770000
  Q      9.880000    7.070000   21.310000
  Q      9.500000   16.010000    2.090000
  Q      8.500000   14.700000    2.210000
  Q      8.810000   15.490000    1.960000
  Q      8.380000   14.420000   20.830000
  Q      8.760000   15.450000   21.910000
  Q      8.770000   15.080000   21.170000
  Q      5.800000    4.660000    8.630000
  Q      5.360000    3.210000    8.890000
  Q      5.670000    3.940000    9.110000
  Q     10.700000   13.850000   21.480000
  Q     11.430000   13.330000   22.650000
  Q     11.330000   13.470000   21.820000
  Q     14.370000   12.210000   20.760000
  Q     15.020000   13.480000   21.330000
  Q     14.600000   12.710000   21.350000
  Q     14.360000    6.050000   18.020000
  Q     13.630000    7.160000   17.440000
  Q     14.260000    6.820000   17.870000
  Q      8.390000   17.940000   13.540000
  Q      6.960000   17.400000   13.890000
  Q      7.780000   17.660000   14.040000
  Q     21.040000    7.440000    9.610000
  Q     22.470000    7.960000    9.490000
  Q     21.750000    7.640000    9.230000
  Q     10.620000   17.830000    7.570000
  Q     10.360000   18.790000    8.780000
  Q     10.480000   18.050000    8.380000
  Q      8.680000   19.440000   17.810000
  Q      8.210000   19.590000   19.220000
  Q      8.370000   19.870000   18.480000
  Q     12.070000   15.600000   18.480000
  Q     13.440000   15.200000   18.590000
  Q     12.850000   15.730000   18.370000
  Q     14.150000   14.010000   16.030000
  Q     13.140000   14.830000   15.290000
  Q     13.790000   14.320000   15.340000
  Q     13.280000   14.710000    4.310000
  Q     13.080000   15.390000    5.550000
  Q     12.850000   14.860000    4.990000
  Q     13.910000   10.100000    2.640000
  Q     14.440000    8.930000    3.420000
  Q     13.900000    9.290000    2.900000
  Q      2.750000   16.580000   11.990000
  Q      2.010000   16.470000   13.340000
  Q      2.640000   16.700000   12.820000
  Q     19.100000    3.000000   10.310000
  Q     18.960000    3.950000   11.500000
  Q     18.880000    3.710000   10.680000
  Q     -0.600000   14.250000    8.390000
  Q      0.650000   13.510000    8.590000
  Q      0.040000   13.820000    8.120000
  Q     20.400000    5.770000    8.700000
  Q     20.150000    4.710000    9.640000
  Q     20.580000    5.070000    9.050000
  Q      4.600000   15.690000    7.670000
  Q      5.600000   16.760000    7.020000
  Q      5.370000   16.000000    7.350000
  Q     19.170000   13.630000   10.610000
  Q     18.910000   13.350000    9.140000
  Q     18.950000   13.840000    9.800000
  Q     19.420000    9.580000    2.780000
  Q     20.510000    8.380000    2.720000
  Q     19.760000    8.770000    2.860000
  Q      7.570000   19.990000   11.700000
  Q      8.850000   20.740000   12.350000
  Q      8.330000   20.410000   11.710000
  Q      9.900000   10.350000    2.490000
  Q     11.500000   10.370000    2.290000
  Q     10.730000   10.100000    2.590000
  Q      4.700000   10.790000   16.670000
  Q      3.230000   10.740000   17.290000
  Q      3.850000   10.840000   16.680000
  Q     20.860000   11.480000    5.280000
  Q     19.800000   11.050000    4.510000
  Q     20.210000   11.030000    5.210000
  Q      4.610000    7.600000    5.520000
  Q      3.540000    6.820000    6.250000
  Q      4.040000    6.990000    5.610000
  Q     15.510000    5.260000   13.990000
  Q     15.570000    3.830000   14.440000
  Q     15.210000    4.490000   14.060000
  Q     12.600000   12.820000    2.650000
  Q     11.210000   12.930000    3.340000
  Q     11.750000   13.040000    2.740000
  Q      9.180000   12.870000    6.280000
  Q      8.290000   13.490000    7.480000
  Q      8.460000   13.060000    6.730000
  Q      7.080000    6.610000    3.500000
  Q      7.280000    7.810000    2.720000
  Q      7.520000    7.080000    3.020000
  Q     15.690000   15.210000    4.430000
  Q     15.240000   15.900000    3.150000
  Q     15.350000   15.230000    3.670000
  Q      1.940000   12.460000   10.560000
  Q      1.230000   12.320000   11.960000
  Q      1.410000   12.130000   11.150000
  Q     14.490000    7.710000   19.820000
  Q     13.840000    6.970000   21.090000
  Q     14.400000    7.470000   20.670000
  Q     15.340000   10.080000    5.090000
  Q     16.570000    9.160000    4.620000
  Q     16.050000    9.900000    4.680000
  Q     21.070000    9.660000    6.250000
  Q     21.530000    8.880000    7.570000
  Q     21.540000    9.130000    6.730000
  Q     16.760000    5.710000    1.380000
  Q     15.420000    5.790000    1.970000
  Q     16.130000    5.430000    1.830000
  Q     18.690000   11.620000    2.160000
  Q     20.180000   11.280000    2.350000
  Q     19.390000   11.480000    2.600000
  Q     18.440000    7.800000    1.560000
  Q     17.240000    7.940000    0.510000
  Q     17.950000    7.600000    0.860000
  Q      2.750000   10.510000    6.310000
  Q      1.960000    9.240000    5.820000
  Q      2.660000    9.720000    5.930000
  Q      5.300000   14.970000    4.330000
  Q      5.590000   14.720000    5.870000
  Q      5.390000   14.510000    5.040000
  Q     15.840000    6.890000    5.020000
  Q     17.260000    6.970000    4.670000
  Q     16.490000    7.250000    4.650000
  Q     13.430000   14.180000    8.950000
  Q     14.750000   14.770000    9.010000
  Q     14.000000   14.610000    8.630000
  Q     16.850000   17.230000    9.430000
  Q     16.100000   18.510000    9.450000
  Q     16.820000   18.050000    9.450000
  Q     16.380000    7.140000   17.430000
  Q     17.620000    6.290000   17.150000
  Q     17.170000    7.010000   17.140000
  Q     15.710000   10.250000   16.480000
  Q     16.700000   10.770000   17.490000
  Q     15.960000   10.780000   17.070000
  Q      5.200000   18.690000   12.350000
  Q      5.160000   19.660000   11.110000
  Q      5.510000   19.280000   11.820000
  Q     14.400000   19.710000   10.690000
  Q     13.870000   18.530000    9.860000
  Q     14.350000   19.210000   10.040000
  Q     13.710000    1.400000    6.290000
  Q     14.670000    2.100000    7.240000
  Q     14.020000    1.600000    7.030000
  Q     16.950000   10.120000    6.610000
  Q     18.390000    9.920000    6.280000
  Q     17.730000    9.910000    6.790000
  Q     17.030000    7.060000   14.880000
  Q     17.720000    6.070000   13.980000
  Q     17.120000    6.590000   14.210000
  Q      6.760000    7.100000   16.250000
  Q      6.540000    7.290000   17.830000
  Q      6.790000    7.480000   17.010000
  Q     11.380000   13.030000    5.430000
  Q     10.910000   11.580000    5.710000
  Q     10.840000   12.360000    5.360000
  Q     16.590000   14.300000    5.910000
  Q     17.490000   15.560000    5.670000
  Q     16.830000   15.110000    5.930000
  Q      8.600000    2.190000   13.750000
  Q      9.130000    0.980000   13.140000
  Q      8.520000    1.420000   13.520000
  Q      5.770000   17.070000   19.330000
  Q      4.940000   18.060000   20.050000
  Q      5.060000   17.340000   19.620000
  Q      8.760000    5.120000    4.440000
  Q      8.300000    4.160000    5.550000
  Q      8.190000    4.640000    4.830000
  Q      5.520000   11.550000    5.210000
  Q      6.720000   11.770000    6.150000
  Q      6.020000   11.380000    5.870000
  Q      2.510000    7.120000    8.760000
  Q      1.710000    6.700000    7.650000
  Q      2.430000    6.800000    8.020000
  Q     18.350000    7.860000    7.180000
  Q     19.040000    7.010000    6.170000
  Q     18.750000    7.180000    6.930000
  Q      5.930000   18.650000    8.450000
  Q      4.980000   19.370000    7.390000
  Q      5.240000   18.750000    7.920000
  Q      4.860000    4.320000   16.620000
  Q      4.490000    3.320000   17.660000
  Q      4.410000    4.040000   17.230000
  Q     19.120000    7.000000    3.980000
  Q     18.970000    5.490000    4.330000
  Q     18.880000    6.340000    4.440000
  Q     12.200000    2.150000    8.090000
  Q     11.520000    3.160000    9.080000
  Q     11.660000    2.760000    8.310000
  Q      9.060000   18.250000   15.610000
  Q     10.340000   18.490000   16.330000
  Q      9.620000   18.120000   16.220000
  Q     15.840000   11.030000    9.760000
  Q     15.920000    9.940000    8.650000
  Q     15.700000   10.680000    8.970000
  Q      8.010000   11.920000    1.010000
  Q      7.570000   10.660000    1.730000
  Q      7.990000   11.360000    1.640000
  Q     10.430000   20.820000   16.060000
  Q     11.670000   20.870000   17.070000
  Q     11.160000   20.550000   16.450000
  Q      3.710000   17.890000    9.150000
  Q      2.320000   17.380000    9.670000
  Q      3.130000   17.680000    9.720000
  Q     18.540000   11.150000    8.180000
  Q     19.640000   11.830000    7.350000
  Q     19.170000   11.700000    8.030000
  Q      5.790000    6.740000    7.120000
  Q      5.230000    5.230000    6.890000
  Q      5.620000    5.900000    7.280000
  Q     20.070000   16.310000    7.830000
  Q     19.610000   15.480000    9.290000
  Q     19.980000   16.120000    8.710000
  Q     12.570000    4.340000   16.910000
  Q     12.130000    4.250000   18.410000
  Q     12.410000    4.640000   17.730000
  Q      7.850000    5.640000    7.180000
  Q      8.200000    4.780000    8.320000
  Q      8.330000    5.140000    7.600000
  Q     10.070000   16.660000    4.660000
  Q     11.300000   16.000000    4.090000
  Q     10.690000   16.570000    4.120000
  Q      6.250000    7.300000   20.040000
  Q      5.380000    6.190000   19.420000
  Q      6.070000    6.670000   19.430000
  Q      0.100000   13.030000   13.880000
  Q      1.680000   13.030000   14.040000
  Q      0.900000   13.100000   13.650000
  Q     10.680000    8.280000    2.170000
  Q      9.430000    7.650000    2.140000
  Q     10.240000    7.640000    1.990000
  Q     17.100000    8.280000   10.730000
  Q     16.980000    7.330000   11.870000
  Q     17.320000    7.950000   11.460000
  Q     17.090000   10.830000    0.870000
  Q     16.950000   12.320000    0.700000
  Q     17.200000   11.600000    1.070000
  Q     15.240000   11.210000   12.070000
  Q     15.610000    9.810000   11.480000
  Q     15.710000   10.650000   11.660000
  Q     12.610000    3.090000   11.160000
  Q     11.480000    4.080000   11.340000
  Q     11.830000    3.410000   11.020000
  Q      3.000000   16.470000   15.320000
  Q      2.970000   15.860000   16.780000
  Q      3.270000   15.980000   15.990000
  Q     14.980000   10.510000   18.690000
  Q     15.740000   10.190000   20.000000
  Q     15.070000   10.310000   19.520000
  Q     17.630000    2.820000    3.690000
  Q     17.550000    4.320000    3.060000
  Q     17.910000    3.590000    3.430000
  Q     19.750000   13.110000   15.320000
  Q     21.070000   13.230000   16.080000
  Q     20.570000   12.910000   15.490000
  Q     14.820000    2.280000   11.470000
  Q     14.760000    3.410000   12.370000
  Q     14.530000    3.020000   11.680000
  Q      4.970000    7.820000   13.440000
  Q      5.600000    8.190000   12.140000
  Q      5.400000    7.650000   12.730000
  Q      3.050000   13.090000    8.180000
  Q      3.100000   14.030000    9.440000
  Q      2.780000   13.410000    8.940000
  Q      7.790000   17.710000    9.780000
  Q      8.560000   18.170000    8.690000
  Q      7.880000   18.140000    9.110000
  Q      2.540000    9.550000    9.530000
  Q      2.220000    8.930000   10.920000
  Q      2.130000    9.080000   10.110000
  Q      1.110000    6.100000   14.170000
  Q      2.040000    7.310000   14.240000
  Q      1.760000    6.570000   14.470000
  Q     17.040000    4.980000    8.820000
  Q     17.860000    5.750000    7.660000
  Q     17.200000    5.290000    8.010000
  Q      3.600000   10.630000    2.650000
  Q      3.440000    9.680000    3.800000
  Q      3.820000    9.950000    3.100000
  Q     11.820000   12.580000   18.670000
  Q     12.250000   12.740000   20.150000
  Q     12.370000   12.520000   19.330000
  Q      4.930000   16.130000   13.130000
  Q      5.800000   15.010000   13.380000
  Q      5.650000   15.730000   13.040000
  Q     21.930000   11.070000   10.190000
  Q     20.610000   11.190000    9.320000
  Q     21.130000   10.940000    9.970000
  Q     15.540000   16.410000   18.350000
  Q     16.040000   14.980000   18.540000
  Q     16.060000   15.820000   18.630000
  Q     17.140000   14.560000    2.950000
  Q     18.470000   13.940000    2.400000
  Q     17.770000   14.420000    2.400000
  Q     20.380000   12.080000   11.310000
  Q     19.560000   12.220000   12.630000
  Q     19.950000   12.510000   11.940000
  Q      3.970000    4.870000   13.380000
  Q      3.300000    5.320000   14.700000
  Q      3.880000    4.920000   14.220000
  Q     10.590000    6.230000    3.430000
  Q     11.430000    5.610000    4.660000
  Q     10.760000    5.700000    4.110000
  Q     13.110000   17.370000    2.270000
  Q     14.390000   18.000000    2.860000
  Q     13.610000   17.710000    2.880000
  Q     17.060000   14.880000    9.520000
  Q     16.000000   15.350000   10.520000
  Q     16.280000   15.120000    9.790000
  Q     15.310000    9.230000    1.190000
  Q     15.250000    8.500000   -0.150000
  Q     15.610000    8.980000    0.460000
  Q     11.730000    8.640000   16.010000
  Q     11.460000    7.160000   16.470000
  Q     11.890000    7.800000   16.090000
  Q      7.960000   20.700000   15.230000
  Q      8.700000   21.870000   14.820000
  Q      8.670000   21.080000   15.050000
  Q      8.940000   15.880000    7.110000
  Q      8.420000   17.070000    6.230000
  Q      8.960000   16.480000    6.510000
  Q      2.220000   12.890000    5.920000
  Q      3.740000   13.210000    5.880000
  Q      3.030000   12.840000    6.180000
  Q      3.310000    8.080000   18.650000
  Q      2.120000    8.600000   18.030000
  Q      2.820000    8.690000   18.440000
  Q      9.580000    2.720000    6.820000
  Q      9.870000    2.670000    5.390000
  Q      9.440000    2.500000    6.050000
  Q      3.630000   12.270000   15.450000
  Q      3.430000   13.850000   15.510000
  Q      3.510000   13.070000   15.110000
  Q     17.900000   13.410000   16.420000
  Q     17.400000   12.430000   15.260000
  Q     17.650000   13.180000   15.630000
  Q      5.630000   17.140000   17.100000
  Q      7.080000   17.090000   16.580000
  Q      6.430000   16.820000   17.080000
  Q     13.010000    9.400000   20.100000
  Q     12.280000   10.720000   20.060000
  Q     12.350000    9.870000   20.210000
  Q      7.610000   11.040000   18.230000
  Q      8.510000   10.550000   19.400000
  Q      8.130000   11.100000   18.880000
  Q     10.920000    2.580000    2.750000
  Q     10.730000    3.840000    3.530000
  Q     10.940000    3.030000    3.460000
  Q      3.530000    5.510000   10.890000
  Q      4.340000    4.220000   11.070000
  Q      3.700000    4.750000   11.180000
  Q     14.830000   15.060000   13.660000
  Q     15.060000   16.520000   13.160000
  Q     15.040000   15.660000   13.090000
  Q      4.900000    5.650000    4.600000
  Q      6.250000    4.890000    4.150000
  Q      5.500000    5.310000    4.050000
  Q      4.920000   10.600000    7.780000
  Q      3.970000    9.500000    7.470000
  Q      4.390000   10.020000    7.970000
  Q     11.030000    1.430000   11.610000
  Q     11.590000    1.010000   13.020000
  Q     11.110000    0.920000   12.340000
  Q      7.330000    8.050000    5.790000
  Q      6.460000    9.360000    5.900000
  Q      6.630000    8.520000    5.940000
  Q     12.910000    3.770000    4.100000
  Q     13.630000    4.620000    3.210000
  Q     13.530000    4.230000    3.920000
  Q     15.420000    5.560000    6.820000
  Q     15.110000    4.940000    5.330000
  Q     15.130000    5.530000    6.000000
  Q     18.830000   18.670000   14.400000
  Q     18.100000   17.620000   13.560000
  Q     18.230000   18.380000   13.840000
  Q      7.830000   20.490000    8.960000
  Q      7.800000   21.900000    8.980000
  Q      7.510000   21.200000    8.740000
  Q     13.190000    7.170000    2.260000
  Q     12.760000    5.950000    1.310000
  Q     13.220000    6.370000    1.910000
  Q     17.130000    2.460000    6.250000
  Q     16.650000    3.590000    7.150000
  Q     16.650000    2.820000    6.850000
  Q      9.400000    6.610000   15.450000
  Q     10.520000    6.940000   14.380000
  Q      9.870000    6.460000   14.740000
  Q      6.810000    1.410000   12.330000
  Q      5.350000    1.440000   12.680000
  Q      6.000000    1.270000   12.190000
  Q      8.530000    6.750000   13.240000
  Q      7.030000    6.670000   12.620000
  Q      7.920000    6.560000   12.670000
  Q     18.550000    8.210000   13.770000
  Q     19.950000    8.550000   13.490000
  Q     19.270000    8.530000   13.960000
  Q     11.690000   19.290000   15.290000
  Q     12.970000   18.440000   15.140000
  Q     12.150000   18.610000   15.030000
  Q     13.200000    4.190000   14.920000
  Q     11.770000    3.500000   14.900000
  Q     12.560000    3.690000   15.200000
  Q     14.900000   12.190000    2.750000
  Q     14.280000   11.940000    1.300000
  Q     14.310000   11.940000    2.180000
  Q      6.360000   21.160000   13.500000
  Q      5.800000   20.150000   14.260000
  Q      6.100000   20.890000   14.200000
  Q      7.580000    3.880000   16.090000
  Q      7.910000    2.660000   16.930000
  Q      7.930000    3.490000   16.740000
  Q     10.330000    9.220000    5.820000
  Q     10.870000    9.760000    4.460000
  Q     10.880000    9.610000    5.300000
  Q     13.750000   17.230000   17.190000
  Q     14.980000   17.220000   16.190000
  Q     14.550000   17.390000   16.910000
  Q     15.040000   12.610000   17.510000
  Q     13.880000   13.010000   18.350000
  Q     14.610000   13.140000   17.980000
  Q      6.380000   13.100000   21.120000
  Q      7.570000   12.480000   20.450000
  Q      7.200000   12.910000   21.050000
  Q     11.160000   21.160000    9.170000
  Q      9.900000   20.720000    9.940000
  Q     10.400000   20.800000    9.280000
  Q      8.090000    4.440000   18.490000
  Q      7.640000    5.480000   19.510000
  Q      8.120000    4.860000   19.210000
  Q     15.630000    4.980000   10.880000
  Q     17.120000    4.730000   10.870000
  Q     16.420000    5.140000   10.630000
  Q     17.440000   10.860000   12.980000
  Q     18.490000   10.230000   13.830000
  Q     18.010000   10.850000   13.560000
  Q      7.180000   18.580000    4.570000
  Q      6.990000   19.090000    6.030000
  Q      7.320000   18.610000    5.420000
  Q      7.550000    5.530000   14.460000
  Q      5.970000    5.420000   14.660000
  Q      6.780000    5.440000   14.890000
  Q      8.390000    6.890000   17.460000
  Q      9.420000    6.190000   18.320000
  Q      9.160000    6.740000   17.740000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.449946   19.823227   17.990193
   1 H     1.0000    0     1.008   23.678268   20.560220   19.369693
   2 H     1.0000    0     1.008   22.242077   20.957063   16.289439
   3 C     6.0000    0    12.011   20.012200   19.407487   19.237412
   4 H     1.0000    0     1.008   18.519316   18.897261   17.744528
   5 H     1.0000    0     1.008   19.993302   17.650042   20.352350
   6 C     6.0000    0    12.011   18.916159   21.618467   20.900371
   7 H     1.0000    0     1.008   16.950843   21.391700   20.881474
   8 H     1.0000    0     1.008   19.237412   23.451501   19.917713
   9 C     6.0000    0    12.011   19.955508   22.034207   23.451501
  10 H     1.0000    0     1.008   19.539768   23.961727   24.226289
  11 H     1.0000    0     1.008   21.977515   21.675159   23.489296
  12 O     8.0000    0    15.999   18.859467   20.465734   25.379022
  13 H     1.0000    0     1.008   17.064227   20.957063   25.756967
  14 O     8.0000    0    15.999   23.451501   17.461069   17.120919
  15 H     1.0000    0     1.008   24.490851   17.763426   15.665830
  16 O     8.0000    0    15.999   20.749193   13.171391   17.083124
  17 H     1.0000    0     1.008   21.826337   14.607583   16.894152
  18 H     1.0000    0     1.008   21.070446   11.999761   15.760316
  19 O     8.0000    0    15.999   12.056453   23.186940   20.862577
  20 H     1.0000    0     1.008   12.075350   21.429494   20.295659
  21 H     1.0000    0     1.008   12.528884   24.226289   19.483076
  22 O     8.0000    0    15.999   20.541323   29.574214   21.429494
  23 H     1.0000    0     1.008   21.448392   30.311207   20.068892
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  25 O     8.0000    0    15.999   18.216960   25.738070   29.404139
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  27 H     1.0000    0     1.008   18.897261   27.287645   28.799426
  28 O     8.0000    0    15.999   14.796556   22.223179   27.438823
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  30 H     1.0000    0     1.008   16.213850   23.224734   28.024639
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  34 O     8.0000    0    15.999    7.010884   19.709844   22.582227
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 517 Q     0.6645    0     0.000   28.024639   28.459276   25.813659
 518 Q     0.6645    0     0.000   28.459276   31.218276   24.868796
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 525 Q    -1.3290    0     0.000    8.295898   18.935056   15.061117
 526 Q     0.6645    0     0.000   20.843679    2.702308   21.939720
 527 Q     0.6645    0     0.000   21.901926    1.908623   24.604234
 528 Q    -1.3290    0     0.000   20.994857    1.738548   23.319220
 529 Q     0.6645    0     0.000   13.851693   15.212295   10.941514
 530 Q     0.6645    0     0.000   12.207631   17.687837   11.149384
 531 Q    -1.3290    0     0.000   12.528884   16.100467   11.224973
 532 Q     0.6645    0     0.000   24.396364    7.124268    7.747877
 533 Q     0.6645    0     0.000   25.756967    8.730535    6.066021
 534 Q    -1.3290    0     0.000   25.567995    7.993542    7.407726
 535 Q     0.6645    0     0.000   29.139577   10.506877   12.887932
 536 Q     0.6645    0     0.000   28.553762    9.335247   10.072240
 537 Q    -1.3290    0     0.000   28.591556   10.450186   11.338357
 538 Q     0.6645    0     0.000   35.583543   35.281187   27.212056
 539 Q     0.6645    0     0.000   34.204043   33.296974   25.624686
 540 Q    -1.3290    0     0.000   34.449707   34.733166   26.153810
 541 Q     0.6645    0     0.000   14.796556   38.720488   16.931946
 542 Q     0.6645    0     0.000   14.739864   41.385002   16.969741
 543 Q    -1.3290    0     0.000   14.191843   40.062194   16.516206
 544 Q     0.6645    0     0.000   24.925488   13.549336    4.270781
 545 Q     0.6645    0     0.000   24.112905   11.243870    2.475541
 546 Q    -1.3290    0     0.000   24.982179   12.037555    3.609377
 547 Q     0.6645    0     0.000   32.371009    4.648726   11.810788
 548 Q     0.6645    0     0.000   31.463940    6.784117   13.511542
 549 Q    -1.3290    0     0.000   31.463940    5.329028   12.944624
 550 Q     0.6645    0     0.000   17.763426   12.491090   29.196269
 551 Q     0.6645    0     0.000   19.879919   13.114699   27.174262
 552 Q    -1.3290    0     0.000   18.651597   12.207631   27.854563
 553 Q     0.6645    0     0.000   12.869035    2.664514   23.300323
 554 Q     0.6645    0     0.000   10.110035    2.721206   23.961727
 555 Q    -1.3290    0     0.000   11.338357    2.399952   23.035762
 556 Q     0.6645    0     0.000   16.119364   12.755651   25.019974
 557 Q     0.6645    0     0.000   13.284775   12.604473   23.848344
 558 Q    -1.3290    0     0.000   14.966631   12.396603   23.942830
 559 Q     0.6645    0     0.000   35.054420   15.514652   26.021529
 560 Q     0.6645    0     0.000   37.700036   16.157158   25.492406
 561 Q    -1.3290    0     0.000   36.415023   16.119364   26.380577
 562 Q     0.6645    0     0.000   22.090899   36.452817   28.893913
 563 Q     0.6645    0     0.000   24.509748   34.846550   28.610454
 564 Q    -1.3290    0     0.000   22.960173   35.167803   28.402584
 565 Q     0.6645    0     0.000   24.944385    7.917953   28.194714
 566 Q     0.6645    0     0.000   22.242077    6.614041   28.156919
 567 Q    -1.3290    0     0.000   23.734960    6.973089   28.723837
 568 Q     0.6645    0     0.000   28.156919   23.035762    5.196747
 569 Q     0.6645    0     0.000   26.985289   22.563330    2.456644
 570 Q    -1.3290    0     0.000   27.041981   22.563330    4.119603
 571 Q     0.6645    0     0.000   12.018658   39.986605   25.511303
 572 Q     0.6645    0     0.000   10.960412   38.077982   26.947495
 573 Q    -1.3290    0     0.000   11.527329   39.476379   26.834111
 574 Q     0.6645    0     0.000   14.324124    7.332137   30.405693
 575 Q     0.6645    0     0.000   14.947734    5.026672   31.993063
 576 Q    -1.3290    0     0.000   14.985528    6.595144   31.634015
 577 Q     0.6645    0     0.000   19.520871   17.423275   10.998206
 578 Q     0.6645    0     0.000   20.541323   18.443727    8.428179
 579 Q    -1.3290    0     0.000   20.560220   18.160268   10.015549
 580 Q     0.6645    0     0.000   25.983734   32.559981   32.484392
 581 Q     0.6645    0     0.000   28.308097   32.541084   30.594666
 582 Q    -1.3290    0     0.000   27.495515   32.862337   31.955269
 583 Q     0.6645    0     0.000   28.421481   23.829447   33.089105
 584 Q     0.6645    0     0.000   26.229399   24.585337   34.676475
 585 Q    -1.3290    0     0.000   27.608899   24.831001   33.977276
 586 Q     0.6645    0     0.000   12.056453   24.755412   39.911016
 587 Q     0.6645    0     0.000   14.305227   23.583782   38.644899
 588 Q    -1.3290    0     0.000   13.606028   24.396364   39.778735
 589 Q     0.6645    0     0.000   21.089344   39.986605   17.328789
 590 Q     0.6645    0     0.000   18.708289   39.155125   18.783878
 591 Q    -1.3290    0     0.000   19.653152   39.306304   17.536659
 592 Q     0.6645    0     0.000   15.287884    8.390384   34.941036
 593 Q     0.6645    0     0.000   14.437508   10.355699   36.868557
 594 Q    -1.3290    0     0.000   15.344576    9.184069   36.301639
 595 Q     0.6645    0     0.000   29.536419    9.410836   20.560220
 596 Q     0.6645    0     0.000   32.352111    8.938405   20.541323
 597 Q    -1.3290    0     0.000   31.029303    9.713192   20.087789
 598 Q     0.6645    0     0.000   32.956824   20.522426   24.528645
 599 Q     0.6645    0     0.000   34.941036   19.331898   26.134912
 600 Q    -1.3290    0     0.000   34.033968   20.503529   25.624686
 601 Q     0.6645    0     0.000   13.568234   35.111112    8.636048
 602 Q     0.6645    0     0.000   13.209186   36.074872   11.395049
 603 Q    -1.3290    0     0.000   13.832795   35.167803   10.242316
 604 Q     0.6645    0     0.000   14.267432   10.450186   27.325440
 605 Q     0.6645    0     0.000   11.281665   10.242316   27.703385
 606 Q    -1.3290    0     0.000   12.812343   10.280110   28.138022
 607 Q     0.6645    0     0.000   15.854802   13.020213   32.994618
 608 Q     0.6645    0     0.000   17.801220   11.697405   34.619783
 609 Q    -1.3290    0     0.000   17.309891   12.736754   33.523742

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.052378258992     0.00000000     0.00000000
 H      1   2   0     1.087244222794   115.60615602     0.00000000
 C      1   2   3     1.465639792036   106.67180674   235.40078560
 H      4   1   2     1.149391143171   109.31144704   171.22127733
 H      4   1   2     1.101408189546   112.08365633   280.44419695
 C      4   1   2     1.574706321826   117.66542681    47.91066625
 H      7   4   1     1.046947945220   105.98461551   153.10898782
 H      7   4   1     1.113642671596   109.26850375    41.24930480
 C      7   4   1     1.474245569775   119.02575585   282.20197194
 H     10   7   4     1.121115515904   113.41866593   161.24930370
 H     10   7   4     1.086922260330   110.97911491    36.54699830
 O     10   7   4     1.437254326833   114.40258752   276.07702099
 H     13  10   7     1.005037312740   111.91801175   289.78915697
 O      1   2   3     1.433527118683   108.50441111   117.14398849
 H     15   1   2     0.959687449121   108.90327976   267.57390806
 O     15   1   2     2.682946141837   122.89485041   126.67257693
 H     17  15   1     0.955248658727     7.94178840   147.96333189
 H     17  15   1     0.950420959365   117.52214648   146.41433188
 O      8   7   4     2.758749716810   153.27372464   215.11242600
 H     20   8   7     0.977241014285    70.35408794   161.70203130
 H     20   8   7     0.947575854483    87.41940619    51.27857650
 O     11  10   7     3.360386882488   127.74122422   308.91756002
 H     23  11  10     0.949157521173   140.98757345   343.96575779
 H     23  11  10     0.997496867163    40.96267468   311.49325213
 O     11  10   7     2.980134225165   132.01349283   141.74254376
 H     26  11  10     0.974935895329   143.96142877   250.49269674
 H     26  11  10     0.950999474237    82.74309673   155.69086832
 O     14  13  10     1.637375949500   155.06253877   254.16674089
 H     29  14  13     0.972059668950   129.13244471   128.59364205
 H     29  14  13     0.969278081873    80.24157341    26.27149905
 O     26  11  10     2.604169733332   121.34086760    30.55833986
 H     32  26  11     0.987977732543    12.04687797   112.38672408
 H     32  26  11     0.990050503762   100.78602665   248.84908935
 O     21  20   8     3.078083819521    98.72896199   145.28792753
 H     35  21  20     0.946889645101    18.35631934    12.58644610
 H     35  21  20     1.021028892833   117.06534995    67.97123336
 O     27  26  11     1.907092027145   159.44309541   129.27946385
 H     38  27  26     0.974782026917    88.54202029    70.97254263
 H     38  27  26     0.954358423235   109.60205820   177.69333175
 O     18  17  19     2.855415906659    98.74072000   256.87938468
 H     41  18  17     0.969432823872    84.57098420   341.16289371
 H     41  18  17     0.959895827681    49.87757689   213.52970098
 O      6   4   1     2.450489746969   147.68995854    92.06804297
 H     44   6   4     0.951892851113    76.84167773   302.62451384
 H     44   6   4     0.993981891183    73.38191565    43.70021015
 O     28  26  11     1.810497169288   152.31040492   250.14070894
 H     47  28  26     0.931557835027   138.86140798   199.92815149
 H     47  28  26     0.983107318659    82.18251678   298.20084636
 O     16  15   1     2.393532953606   161.40271392   326.37912841
 H     50  16  15     0.965246082613   102.30318823   297.41125206
 H     50  16  15     0.977650244208   119.05116033    58.18121221
 O     12  10   7     2.470344105585   155.81519505   148.37614876
 H     53  12  10     0.979489663039    90.72696809   110.50621765
 H     53  12  10     1.006826698097   110.97444437     8.10880216
 O     23  11  10     3.043764117010    94.54159745   107.77510370
 H     56  23  11     0.960676844730    16.83202134    58.91477826
 H     56  23  11     0.952627944163   121.98507669    41.86671014
 O     48  47  28     2.572333570904   134.41380573   319.15213225
 H     59  48  47     0.972985097522    47.54952656   204.43267538
 H     59  48  47     1.007273547752    79.25206854   325.08009384
 O     25  23  11     1.984187491141   148.96498095   183.67395555
 H     62  25  23     0.940319094776   100.87159007    51.98368076
 H     62  25  23     0.978672570373   140.91024038   169.13192039
 O     42  41  18     1.909790564434   153.77923155   334.21850346
 H     65  42  41     0.924824307639    80.96051250    39.11427208
 H     65  42  41     0.955458005357    88.70936382   297.88948671
 O     41  18  17     2.954251174156    93.28375349   136.46690705
 H     68  41  18     1.018135550897    14.98077030    10.81653008
 H     68  41  18     0.966126285741   111.28310249   272.12721327
 O     32  26  11     2.827330896800    84.63208835     0.14965712
 H     71  32  26     0.946731218456    15.92455665   265.32367916
 H     71  32  26     0.963223753860   105.50689401     1.40751354
 O     17  15   1     3.121922484624   115.97279651     6.66573183
 H     74  17  15     0.940265919833    14.38548515    88.25630175
 H     74  17  15     0.989141041510    91.72951432   245.13494717
 O     19  17  15     3.202264823527    99.14663718   273.86987043
 H     77  19  17     0.953886785735    93.31249496   162.70567503
 H     77  19  17     0.963846460802    27.84183399   281.76692001
 O     24  23  11     1.801027484521   163.69431828   267.85298468
 H     80  24  23     0.949262871917    86.26062503   224.22287794
 H     80  24  23     0.946625585963   110.93590039   120.35305761
 O     19  17  15     2.382393754189   161.28056228    25.01455407
 H     83  19  17     1.003095209838    96.20980638   122.29901954
 H     83  19  17     0.961249187256   142.95286276   356.98352229
 O     22  20   8     2.305905462069   167.61847805   294.02799879
 H     86  22  20     0.959374796417   107.16276516   213.00970922
 H     86  22  20     0.956504051220   105.72054977   327.49273568
 O     21  20   8     2.041323100344   174.18513638   196.04632962
 H     89  21  20     0.942019108086   129.66792746   162.00974239
 H     89  21  20     0.989595877113   102.22338884    32.23390886
 O     29  14  13     2.911271200009   123.89587681   277.01842430
 H     92  29  14     0.945357075395   119.64017765   346.80111804
 H     92  29  14     0.946467115118    13.68491352   343.29040966
 O     30  29  14     1.685852899870   167.48309785    51.57463163
 H     95  30  29     0.929193198425   113.50264606   333.27552605
 H     95  30  29     0.965401470892   117.73412079    93.07743562
 Q     60  59  48     3.355070789119    87.03773890   188.39417311
 Q     98  60  59     1.591540134587    25.87777179   296.33263724
 Q     99  98  60     0.859302042358    22.44632827   234.41241055
 Q     87  86  22     5.253170471249   148.68103504    58.88557742
 Q    101  87  86     1.534698667491    65.49899177   269.04349420
 Q    101  87  86     0.841308504652    43.79711596   251.21756734
 Q     93  92  29     4.699308459763   101.77129564   169.09233520
 Q    104  93  92     1.622775400356   128.87492867   185.67628771
 Q    104  93  92     0.860581198958   114.94176899   209.37604515
 Q     39  38  27     2.525727617935   147.75390099    90.52530292
 Q    107  39  38     1.467140075112    75.35313594   311.59956634
 Q    107  39  38     0.819084855189    60.74531507   287.71513084
 Q    103 101  87     3.142562648540    94.77318816    45.32229275
 Q    110 103 101     1.578005069700   128.24890564   216.63696627
 Q    111 110 103     0.849588135510    24.17265288   293.79144696
 Q     82  80  24     3.810118108406   118.18783422   192.03365944
 Q    113  82  80     1.598686961228   121.50732537   312.32852800
 Q    113  82  80     0.862380426494   102.29876632   299.64570960
 Q     84  83  19     3.911662050842   147.03352956    42.21397330
 Q    116  84  83     1.596433525080   118.72870950   329.24946759
 Q    116  84  83     0.839583229942   136.69423996   344.08869152
 Q    117 116  84     2.186892772863   151.11878131    40.45586634
 Q    119 117 116     1.417991537351   100.37202922   263.12554827
 Q    119 117 116     0.799124520960    73.16958148   269.31627152
 Q     52  50  16     2.108316864231   128.44585451    67.99901407
 Q    122  52  50     1.504526503588    88.19341304   205.59603795
 Q    122  52  50     0.815475321515    75.87053411   183.90102786
 Q     55  53  12     6.453386707768   118.34547241   210.45386906
 Q    125  55  53     1.523187447427    12.34866630   348.86906898
 Q    125  55  53     0.844334057112    35.89042958    23.04138064
 Q     68  41  18     4.278469352467   117.21545208   163.03279618
 Q    128  68  41     1.535545505675   138.20370845   193.29082194
 Q    128  68  41     0.830301150186   150.71468242   154.40946023
 Q     87  86  22     4.349919539486   124.63124115   247.62306817
 Q    131  87  86     1.559583277674   147.30217108    21.17879417
 Q    132 131  87     0.853111950450    25.32830539   252.57667128
 Q     45  44   6     2.298194943864   138.01057393   218.23421747
 Q    134  45  44     1.458937969895    50.06283093   285.10823347
 Q    134  45  44     0.811972905952    57.03790794   251.81914045
 Q     92  29  14     3.538163365363   113.57198063   165.62392805
 Q    137  92  29     1.556052698336   163.20042432   207.95519785
 Q    137  92  29     0.851880273278   146.70346511   161.43386815
 Q     93  92  29     3.682146113342   117.37350687    87.05453239
 Q    140  93  92     1.665202690365   132.21049607    11.84229311
 Q    140  93  92     0.879829528943   118.97737994    32.19934259
 Q    115 113  82     3.219068188156   103.91514329   312.76047442
 Q    143 115 113     1.534861557275    23.67482191    52.23144370
 Q    144 143 115     0.832946576918    24.61290370   187.61289362
 Q    132 131  87     3.848220367910   113.50062002    84.93434673
 Q    146 132 131     1.536522046702   105.87494652   152.90132767
 Q    146 132 131     0.832826512546    88.41226980   171.35707560
 Q    119 117 116     5.676204717943    98.13104045    46.63870359
 Q    149 119 117     1.493653239544    47.15019482    11.73981957
 Q    149 119 117     0.817373843477    25.04346398    37.76539683
 Q     93  92  29     3.607062516786    83.17889912   257.70817332
 Q    152  93  92     1.504027925273   114.02779234    69.81915349
 Q    152  93  92     0.835822947759   123.45634853    97.70310856
 Q    139 137  92     2.109715620647   117.86843287    18.47093044
 Q    155 139 137     1.382642397730   139.77628552   287.78465219
 Q    156 155 139     0.788035532194    30.24064667   178.60135688
 Q    100  99  98     3.511182137116    86.62543726   133.49288686
 Q    158 100  99     1.567450158697   172.02680081    44.91172252
 Q    159 158 100     0.846935652810    25.28951358   305.22945473
 Q     65  42  41     3.258864833036   126.32008837   213.53740692
 Q    161  65  42     1.541460346555   160.71380833   305.69371912
 Q    161  65  42     0.843208159353   139.68590197   278.49350240
 Q    141 140  93     3.181839090840    90.37956627   132.19296377
 Q    164 141 140     1.595274271089    31.67071421   340.86199106
 Q    164 141 140     0.860987804792    49.85056308     1.87268732
 Q    133 132 131     3.478778521263   113.10895825   180.07003041
 Q    167 133 132     1.652422464142    16.54173356    42.00428164
 Q    167 133 132     0.873727646352    33.10173284    71.07555613
 Q     39  38  27     2.712157812518   121.39680528   199.94449765
 Q    170  39  38     1.540032467190   132.66744035   225.75013519
 Q    171 170  39     0.827405583738    22.58636547   336.20194962
 Q    119 117 116     2.399770822391   118.74814451    35.58108333
 Q    173 119 117     1.537432925366    72.46010267    72.68467631
 Q    174 173 119     0.823043133742    25.95971537    29.84108971
 Q    172 171 170     2.309523760432    97.36622360   260.55427886
 Q    176 172 171     1.473838525755   135.10254571    24.48834432
 Q    176 172 171     0.810493676718   162.85785267    17.59048192
 Q    178 176 172     3.457282169566   136.53044412   196.67175668
 Q    179 178 176     1.536326788154    87.53546929   100.74464993
 Q    179 178 176     0.806845710158    78.49864834   124.56694153
 Q    135 134  45     4.932038118263   102.23181028   144.28354578
 Q    182 135 134     1.449620640030    30.88138335   160.70263584
 Q    182 135 134     0.790822356791    46.22262210   122.53192227
 Q     59  48  47     2.232957679850    94.73555598    69.31380226
 Q    185  59  48     1.568119893376   161.31022268   297.33667404
 Q    185  59  48     0.836958780347   150.60587968   353.37743635
 Q    130 128  68     2.085809195492   109.67194829   341.28624600
 Q    188 130 128     1.526335480817   101.34179432   162.29046939
 Q    189 188 130     0.829698740508    23.10699647   209.62895969
 Q     81  80  24     2.163723642243   149.51997000   250.23763572
 Q    191  81  80     1.566301375853    68.37799783   184.79344426
 Q    192 191  81     0.849705831450    22.94437143   312.86537933
 Q    108 107  39     3.023805549304    92.64853510   126.15331663
 Q    194 108 107     1.493820605026   107.73030232   343.39422079
 Q    195 194 108     0.807217442824    26.76983829   174.56981284
 Q    109 107  39     2.252332124710    91.32004476   244.41303230
 Q    197 109 107     1.431432848582   176.12722656   181.19314500
 Q    197 109 107     0.798373346248   150.50159849   252.63295756
 Q     55  53  12     2.609310253688   178.48097688   233.19177264
 Q    200  55  53     1.496696361992    85.11299562    84.42055887
 Q    201 200  55     0.827707677867    26.18406825   326.50046635
 Q    143 115 113     3.097837955736    98.43506895   322.53081953
 Q    203 143 115     1.428285685709    39.64083726    75.39056896
 Q    204 203 143     0.804611707596    28.61994308   117.66082437
 Q     51  50  16     3.113727669531   115.12237841   203.69626924
 Q    206  51  50     1.502730847491    67.28926003    69.28365479
 Q    207 206  51     0.831624915452    27.05028379   100.21400237
 Q    110 103 101     2.328540315305   124.31185706    52.32691606
 Q    209 110 103     1.543437721452   161.99710164    92.74657320
 Q    209 110 103     0.845813218152   158.34441393   169.23640732
 Q    188 130 128     4.895630705027   103.98872666   303.25674970
 Q    212 188 130     1.529117392485    65.42420324   348.56648987
 Q    212 188 130     0.830301150186    52.64062703    14.52040833
 Q    102 101  87     2.935523803344   103.22411993   154.37779718
 Q    215 102 101     1.466321929182    51.39389612   203.19794794
 Q    215 102 101     0.816945530620    45.30521593   167.21860613
 Q    188 130 128     2.006638980983   133.50028876   325.83141955
 Q    218 188 130     1.438645196009   111.85815232   309.05131658
 Q    218 188 130     0.803056660517   117.14851938   279.46658754
 Q    103 101  87     2.233786023772   116.09052568   355.99717576
 Q    221 103 101     1.602310831268   121.93589278   314.22462794
 Q    222 221 103     0.859883713068    24.10039009   209.97646371
 Q    126 125 127     4.136882884492   108.21053095    27.37072042
 Q    224 126 125     1.518848247851   154.72306579   236.19823142
 Q    225 224 126     0.822982381342    26.58768170    54.00934912
 Q    207 206  51     5.062854925830   100.44817029   240.20960263
 Q    227 207 206     1.622251521805   124.79321722   211.27750245
 Q    228 227 207     0.856854713472    21.43376439   346.69260014
 Q    185  59  48     2.874108557449    94.79082102   166.82141450
 Q    230 185  59     1.619691328618    81.25074751   311.51538450
 Q    230 185  59     0.868389313615    95.04315763   330.02929597
 Q    132 131  87     3.284585209733   140.59484124   353.96040849
 Q    233 132 131     1.612575579624   133.78749373   278.22564869
 Q    234 233 132     0.869367586237    22.26452494   139.34730798
 Q     92  29  14     1.840652058375   109.04295835   219.95074724
 Q    236  92  29     1.596182946908   151.82126480   187.54942753
 Q    236  92  29     0.851528038294   171.07745636   141.90604700
 Q    227 207 206     3.454504305975   112.90197977    91.50909271
 Q    239 227 207     1.378912615070    26.35361574   337.16776353
 Q    239 227 207     0.793662396741    44.18684228    23.64007312
 Q    146 132 131     3.719274122729   117.69415877   319.80537915
 Q    242 146 132     1.512018518405   149.53680556   138.07275695
 Q    243 242 146     0.829759001156    25.24350633    49.17141088
 Q    134  45  44     3.425988908330   129.58663385     9.77756610
 Q    245 134  45     1.500333296305   156.32162907   357.40496539
 Q    245 134  45     0.829337084665   131.22857231    12.07215187
 Q    203 143 115     2.605782032327   149.50390377   203.16265224
 Q    248 203 143     1.555731339274    84.22232887   301.18967927
 Q    249 248 203     0.814677850442    24.58738947   104.94065674
 Q    131  87  86     3.224422428901    52.45505882     1.64380909
 Q    251 131  87     1.617559890700    93.96885194     4.20347723
 Q    251 131  87     0.870057469366    76.22711877    18.43258610
 Q     78  77  19     3.206633748965    98.98489733   147.69999685
 Q    254  78  77     1.445129751960    95.07596404    92.39827217
 Q    254  78  77     0.803056660517    80.46650935   116.15492107
 Q    203 143 115     2.464244306070    86.04220035   340.77467059
 Q    257 203 143     1.522169504359    76.22576888   280.38493229
 Q    257 203 143     0.832826512546    63.97091776   255.93484682
 Q     37  35  21     2.117404071027   147.82930465   331.89497988
 Q    260  37  35     1.575975888140    73.26263246   242.42878739
 Q    261 260  37     0.851234397801    22.96501520   282.98546974
 Q    184 182 135     2.155806113731   102.52756871   172.88991388
 Q    263 184 182     1.607171428317   118.78573379   319.59613864
 Q    264 263 184     0.860232526704    23.54913992   152.01282170
 Q     50  16  15     1.952792871761   136.88865248   177.33707434
 Q    266  50  16     1.606300096495   149.13368428    15.98254491
 Q    266  50  16     0.839404550857   171.62429448   345.21285505
 Q    241 239 227     1.923044461264    89.42562410   104.86296155
 Q    269 241 239     1.600749824301   157.16240191    86.66743158
 Q    269 241 239     0.855686858611   171.99756135     6.88462444
 Q    207 206  51     4.462331229302   120.52388919   177.19822460
 Q    272 207 206     1.466321929182    45.69854119   251.18793627
 Q    273 272 207     0.808269756950    26.26736579   223.17906853
 Q    227 207 206     2.253641497665    80.35012665    16.11336773
 Q    275 227 207     1.540064933696    56.82677511   171.44639104
 Q    275 227 207     0.838570211729    55.53734063   141.76682010
 Q    229 228 227     2.091243649124   103.87487825   117.75458768
 Q    278 229 228     1.600656115473   147.18481562   222.59647184
 Q    279 278 229     0.861510301738    23.23908198   148.61730581
 Q    242 146 132     3.542851958522    87.78359471    58.16759379
 Q    281 242 146     1.573880554553    62.05102513   107.20637388
 Q    282 281 242     0.855862138431    25.43122098   343.30262314
 Q    131  87  86     2.223555711018    71.56721266   189.34525367
 Q    284 131  87     1.586883738653    84.58309384   350.02860004
 Q    284 131  87     0.850764362206    73.07555221   328.65601314
 Q    267 266  50     2.417808925453   104.95903449    30.06077675
 Q    287 267 266     1.464684266318    67.44757691   189.49419421
 Q    288 287 267     0.819573059587    27.58070259   333.02547030
 Q     82  80  24     2.178370950963   129.23913929   313.55286066
 Q    290  82  80     1.447100549375    80.32641784   262.18552662
 Q    290  82  80     0.782432105681    68.94641639   234.04871476
 Q    113  82  80     2.609406062689    76.94851517    54.65351085
 Q    293 113  82     1.483677862610    80.41573269   284.11630856
 Q    293 113  82     0.820792300159    89.55057065   257.22454827
 Q    184 182 135     2.188698243249    93.32533466   264.69652182
 Q    296 184 182     1.529215485143   137.81359790    13.46316460
 Q    297 296 184     0.849117188614    25.98680352   161.51276654
 Q    296 184 182     3.320165658518    89.94323122   173.49258495
 Q    299 296 184     1.506851021170    89.93586713   123.51014472
 Q    299 296 184     0.831564790019   109.47097955   104.87832086
 Q    186 185  59     2.670823842937   107.81286694   234.58323522
 Q    302 186 185     1.574833324514   140.19618735    10.27541663
 Q    302 186 185     0.851528038294   116.97732194   358.79746129
 Q    294 293 113     2.422312944275   142.09702551   128.91603797
 Q    305 294 293     1.536945021788    65.49470809   287.49467528
 Q    305 294 293     0.821583836258    48.41160937   267.65294075
 Q     84  83  19     3.323161145656   130.01349871   195.30847865
 Q    308  84  83     1.521216618368    76.37319814    84.32312114
 Q    308  84  83     0.826861536172    76.91051427   109.95600425
 Q    268 266 267     2.140864311441    83.86992181   283.84122497
 Q    311 268 266     1.490805151588   101.11179396   182.79628210
 Q    311 268 266     0.827586853448   124.48701631   169.50966034
 Q    298 297 296     2.264884102995    93.62520357   246.10209516
 Q    314 298 297     1.505390314835   123.62204188   355.53151425
 Q    314 298 297     0.823346828499   142.43274648    16.79969962
 Q     93  92  29     2.458454799259   158.21924019   313.40591655
 Q    317  93  92     1.606517973756    68.75728146   198.71158195
 Q    317  93  92     0.850235261560    49.54751182   186.07549776
 Q    249 248 203     2.099285592767   111.87447849   314.95964102
 Q    320 249 248     1.549774177098    96.35826610   254.67997642
 Q    321 320 249     0.857787852560    25.87550283   308.47759315
 Q    257 203 143     1.956655309450   113.09841442   105.76210681
 Q    323 257 203     1.566907782864    76.95927986   205.92088639
 Q    324 323 257     0.840059521701    21.65443108    75.85350598
 Q    163 161  65     2.017349746573   124.46392171   291.47526602
 Q    326 163 161     1.455025772968   126.27012207   110.60933804
 Q    326 163 161     0.807589004383   151.65815803   132.34661921
 Q     40  38  27     3.175499960636   134.92696985   212.19514879
 Q    329  40  38     1.478986139218   170.57342271   215.61228210
 Q    329  40  38     0.813080561814   144.91500509   248.88164408
 Q     78  77  19     2.345804765960   123.43762872   101.38382243
 Q    332  78  77     1.537953185243   109.62324326   314.35732817
 Q    332  78  77     0.841070746133   122.38006343   340.55497283
 Q    131  87  86     2.813645322353    74.24462602    95.66827141
 Q    335 131  87     1.540129864654    75.10894641   315.70066969
 Q    335 131  87     0.845281018360    99.61149325   312.78818307
 Q    243 242 146     2.729651992471   130.86508539   227.09399981
 Q    338 243 242     1.431258187750    57.69179995   144.78375655
 Q    338 243 242     0.810185164021    32.21828152   163.30186691
 Q    313 311 268     2.176924435988   123.11693186   280.42238368
 Q    341 313 311     1.489530127255   123.21846823   101.07613260
 Q    341 313 311     0.827586853448   149.01435928   107.54034877
 Q    222 221 103     2.392885287681   111.78264298    93.86283884
 Q    344 222 221     1.595148895871    82.94973169   254.59236068
 Q    345 344 222     0.856095789033    23.19695928    45.70832311
 Q    317  93  92     3.387521217646   137.38103266   254.61517642
 Q    347 317  93     1.489462990477   140.04693989   283.11948731
 Q    347 317  93     0.808084154033   132.77706519   319.91730761
 Q    288 287 267     1.984086691654   173.11429954   256.42479612
 Q    350 288 289     1.557273257974    79.44841438   214.19633229
 Q    350 288 289     0.839523674473    61.93737786   196.58065315
 Q    310 308  84     2.176809592041   100.57092811    45.54165315
 Q    353 310 308     1.569267344973   146.31656563   221.99944592
 Q    353 310 308     0.843860177992   147.63113736   268.55120919
 Q    187 185  59     2.109834116702    84.76881992    50.29091024
 Q    356 187 185     1.488086019019   157.97078818   325.35880773
 Q    357 356 187     0.816945530620    26.32608167   245.37411930
 Q    122  52  50     2.827649200308   106.06165527   323.28127695
 Q    359 122  52     1.557754794568    71.40476087    53.63172367
 Q    360 359 122     0.835703296631    25.04685833   335.30400224
 Q    132 131  87     2.066809134874   159.50342267   181.19616173
 Q    362 132 131     1.516443206981    79.88206521   234.95092630
 Q    363 362 132     0.821279489577    24.68652299   313.58289099
 Q    357 356 187     2.347317618048    97.89842271   103.67965176
 Q    365 357 356     1.600062498779    89.31960848   171.16354898
 Q    366 365 357     0.864233764672    22.81904721    34.76011691
 Q    110 103 101     2.062377269076    72.22745370   327.07091751
 Q    368 110 103     1.569267344973    67.85069880    72.98451616
 Q    368 110 103     0.839880943944    62.21317141    98.07701780
 Q    313 311 268     2.031206537997   111.70204569   146.40581043
 Q    371 313 311     1.536652205283   100.71843150   245.66805749
 Q    372 371 313     0.836779540859    24.52833075   175.21746755
 Q    242 146 132     2.166102490650   128.80067146   295.25296462
 Q    374 242 146     1.626837422732    94.39103233   240.77225076
 Q    375 374 242     0.867813343986    20.79756396   195.08869869
 Q    226 225 224     3.352044152454    89.06326175   143.80489901
 Q    377 226 225     1.741292623312    21.21007499   184.68767430
 Q    377 226 225     0.904765162901    40.57176660   191.29190225
 Q    182 135 134     2.712987283420    79.24910842   267.62431779
 Q    380 182 135     1.565790535161    80.19376957   223.86451568
 Q    381 380 182     0.832406150866    25.30590300    36.86503502
 Q     79  77  19     2.076776348093   109.65557506   204.78650644
 Q    383  79  77     1.470272083663   108.78583692   174.02959076
 Q    383  79  77     0.810431983574    93.01752473   153.73746254
 Q    167 133 132     2.711512493056    87.84499723   222.92866935
 Q    386 167 133     1.507779824775    73.03695408   105.70718573
 Q    386 167 133     0.827103379270    60.83579928   129.58080943
 Q    106 104  93     2.100499940490    98.93329207   350.39836451
 Q    389 106 104     1.540584304736   105.48929471   265.83269141
 Q    390 389 106     0.840595027347    28.38618353   172.04079274
 Q    261 260  37     2.338247206777   156.95309303   150.04071237
 Q    392 261 260     1.588080602488    66.54180246   268.78972170
 Q    392 261 260     0.835344240418    48.43561290   284.42760654
 Q    235 234 233     1.868502073855   104.39724636   126.70650905
 Q    395 235 234     1.400107138758   117.83923667   199.57649019
 Q    395 235 234     0.797245257120   147.93483793   209.05228665
 Q     68  41  18     2.027831353935    98.81649371   155.68493008
 Q    398  68  41     1.488791456182   111.26818592    38.68722253
 Q    399 398  68     0.817373843477    25.62606091   175.19637441
 Q    275 227 207     2.201862847681    94.11637685   313.32929716
 Q    401 275 227     1.506187239356    77.21678359   181.11112458
 Q    401 275 227     0.803118920210    53.88435627   171.70043044
 Q     53  12  10     1.793794860066   116.17203692   200.60187401
 Q    404  53  12     1.563649577111   133.54668815   298.37327737
 Q    404  53  12     0.838212383588   156.60782326   288.02806646
 Q    354 353 310     2.349340332945   109.77457033   298.10180468
 Q    407 354 353     1.513076336475    74.89037570   181.95899133
 Q    408 407 354     0.820853214649    25.99099123    32.37849113
 Q    210 209 110     2.213707297725   124.60483430    92.50001558
 Q    410 210 209     1.582592809285   144.75227324   216.93649114
 Q    411 410 210     0.853522114535    23.83228559   109.11396096
 Q    301 299 296     1.912511437874   110.91357623   296.29827046
 Q    413 301 299     1.547934107125   119.63370321   122.79668797
 Q    414 413 301     0.832886546896    24.15160725   183.76447661
 Q    351 350 288     3.055175936014   147.41178915    68.12926942
 Q    416 351 350     1.628895331198    45.39527950     0.44064520
 Q    416 351 350     0.859592926914    30.41896354    27.74228260
 Q    126 125 127     2.640549185302    88.59526163   113.32767094
 Q    419 126 125     1.527874340383   128.83668188     5.52015780
 Q    420 419 126     0.836958780347    26.25932067   226.14504619
 Q    407 354 353     2.374089299079   123.89445872    20.99597825
 Q    422 407 354     1.445856147755    77.05592737   141.54247946
 Q    422 407 354     0.822070556583    52.97586995   124.09296384
 Q    154 152  93     2.464163143950   115.34037701    26.86928909
 Q    425 154 152     1.491241093854   124.16105963   228.93290859
 Q    426 425 154     0.824439203338    27.26944594   200.82785733
 Q    102 101  87     2.192373143422   153.35439550    20.14201152
 Q    428 102 101     1.572800050865    77.01310110    49.25553033
 Q    429 428 102     0.858370549355    24.46814098    96.94762593
 Q     56  23  11     1.846320665540   108.09111467   187.24746638
 Q    431  56  23     1.411594842722   131.66876501    39.81817564
 Q    432 431  56     0.799812478022    28.17866872   154.81538993
 Q     37  35  21     2.412716311546   103.33067123    79.24425379
 Q    434  37  35     1.555281325034    59.37079322    74.94079054
 Q    435 434  37     0.828673639016    22.57133748   143.72905956
 Q    154 152  93     3.714296703280   110.10610024   121.35851179
 Q    437 154 152     1.527710705598     4.35330092   223.08048119
 Q    438 437 154     0.823953882205    25.12109260    82.57846809
 Q     70  68  41     2.336921051298   144.65419924   293.68252030
 Q    440  70  68     1.615827961139    75.87348810   227.28690503
 Q    441 440  70     0.877325481221    23.36083099   277.50487554
 Q    146 132 131     2.527310823781    88.07321324    42.63640529
 Q    443 146 132     1.500199986668    80.30034814   238.96834520
 Q    444 443 146     0.841011296000    27.18642753   348.36131064
 Q     32  26  11     1.645053190629   134.62025061    93.65758210
 Q    446  32  26     1.549483785007   143.71147994   127.49243603
 Q    447 446  32     0.857438044409    25.69588540   154.57546823
 Q    211 209 110     2.380147054280    88.20668808     3.55800825
 Q    449 211 209     1.440069442770   142.19680420   269.42281966
 Q    450 449 211     0.810246875958    28.85956651   146.39811913
 Q    129 128  68     2.305233176926   143.83371206    58.29837914
 Q    452 129 128     1.585465231407    81.32756499   324.18654544
 Q    452 129 128     0.839821409587    60.90466051   333.75823395
 Q    198 197 199     2.435508160528   132.75268082    13.70476289
 Q    455 198 197     1.526761278000    78.74264066   185.15628481
 Q    455 198 197     0.834805366538    98.79580756   170.46655651
 Q    259 257 203     2.042400548374    87.47960365   212.85607727
 Q    458 259 257     1.567099231064   175.81250248    96.41620512
 Q    458 259 257     0.847938677028   159.06444206   204.16152766
 Q    454 452 129     1.912511437874    95.60951521    99.79048855
 Q    461 454 452     1.560256389187   148.46748420   249.55493705
 Q    462 461 454     0.843978672716    25.35256604   189.22455812
 Q    439 438 437     2.993693371072    99.06182211   107.42573351
 Q    464 439 438     1.547191003076    37.29972153   114.62873804
 Q    464 439 438     0.846286003665    61.74140489   112.63172597
 Q    397 395 235     2.045531715716   107.45623534   239.84754973
 Q    467 397 395     1.613350550872   152.95934484   344.62681442
 Q    468 467 397     0.871492971859    22.91135781   168.45747860
 Q    258 257 203     2.733532513068   138.14526244    40.70468864
 Q    470 258 257     1.543826415113    56.65825958    92.86814137
 Q    471 470 258     0.832406150866    24.50888758   264.21015816
 Q    226 225 224     2.175339054033    98.00139516   225.68162175
 Q    473 226 225     1.531176018621   131.61786783   141.62979451
 Q    474 473 226     0.814984662432    24.56932794   203.11119802
 Q    206  51  50     2.195313189502   144.74069065    51.08684304
 Q    476 206  51     1.527121475194   138.06899732   128.42732862
 Q    476 206  51     0.827888881433   158.93329458   157.66289077
 Q     71  32  26     2.038847713783   122.32501968   226.20902231
 Q    479  71  32     1.573181489848   165.36422885     1.13122722
 Q    479  71  32     0.858836422143   167.57123640   238.30760119
 Q    365 357 356     2.608486151008    87.39957945    11.49719190
 Q    482 365 357     1.443814392503    64.39001834   201.68456947
 Q    483 482 365     0.823346828499    28.89174244    26.85926592
 Q    252 251 131     2.504296308347    96.51040416   278.96833920
 Q    485 252 251     1.568725597420   136.12053743    87.94110396
 Q    486 485 252     0.847407812095    22.37120556   243.26876513
 Q    428 102 101     2.415884931035    67.25613268   225.48634700
 Q    488 428 102     1.553833967964    70.78912687    97.61298457
 Q    488 428 102     0.852173691216    52.61881653   116.46627111
 Q    156 155 139     2.347189809112   126.13424337    57.14518996
 Q    491 156 155     1.439062194625    81.32267740   253.31048564
 Q    491 156 155     0.810123447383    60.68159386   273.29054886
 Q    333 332  78     2.307574484172   128.37698977   279.01350759
 Q    494 333 332     1.459965753023    65.95135567   313.40863173
 Q    495 494 333     0.805853584716    25.71503359   281.75783273
 Q    238 236 237     1.898999736704    98.75747997   143.82295306
 Q    497 238 236     1.593737745051   137.45027256   263.83655848
 Q    497 238 236     0.877496438739   162.42685069   262.23018979
 Q    419 126 125     2.173131381210    65.17167625   112.76124908
 Q    500 419 126     1.598749511337    79.30100989    85.23265198
 Q    500 419 126     0.859941858500    75.25924568    62.14812157
 Q    329  40  38     2.235486524227    56.96127205   177.70057000
 Q    503 329  40     1.541233272415   106.05912803   306.89784442
 Q    503 329  40     0.861858457057    87.32854211   326.18641823
 Q    263 184 182     2.263824198121   110.50701642   219.04766263
 Q    506 263 184     1.508940025316   165.02734510   282.62122340
 Q    506 263 184     0.817679643870   166.76273234    71.47379904
 Q     92  29  14     1.969517707460    99.92427365    92.50285974
 Q    509  92  29     1.555313473227   142.96600523   237.90659782
 Q    509  92  29     0.834565755348   165.31507683   244.74635224
 Q    495 494 333     2.842569260370   169.77938431   134.99010862
 Q    512 495 496     1.494021418856    56.04414852   146.48523280
 Q    513 512 495     0.839702328209    27.27009952    38.81348469
 Q    464 439 438     2.608313631448    94.80222593   296.73614745
 Q    515 464 439     1.533818763740    65.95332646   199.30786799
 Q    515 464 439     0.831023465373    53.69770102   222.41973309
 Q    202 201 200     2.109881513261    97.05856483   213.89735166
 Q    518 202 201     1.560288434874   130.99626680    41.52604325
 Q    518 202 201     0.853814968245   154.06311220    25.83619265
 Q    244 243 242     1.885550317547   122.84659206   140.34077284
 Q    521 244 243     1.613257573979   149.98328156   248.61636544
 Q    522 521 244     0.865390085453    22.83285924   231.91689795
 Q     91  89  21     1.940876090841   152.91856537    24.32882598
 Q    524  91  89     1.486135929180    89.82321029   188.86066520
 Q    524  91  89     0.808331615118    71.43491395   207.12223442
 Q    409 408 407     2.215513484500   118.14331112   111.33422182
 Q    527 409 408     1.574198208613   110.39649690   280.04177031
 Q    528 527 409     0.837197706638    25.47280192   174.76474860
 Q     77  19  17     1.952434377899   142.48475002   304.76549251
 Q    530  77  19     1.576419994798   136.64627780    93.27015532
 Q    530  77  19     0.856387762640   152.93972705    63.78533507
 Q    514 513 512     2.199568139431    82.83090057   117.62780139
 Q    533 514 513     1.425833089811   118.11252036   292.71499858
 Q    533 514 513     0.792716847304   146.06241601   295.86950733
 Q    442 441 440     2.158101017098   109.56693038   157.17357576
 Q    536 442 441     1.643350236559   127.46982653    72.43199968
 Q    536 442 441     0.870287308881   142.19284316    49.94033329
 Q    159 158 160     2.671722290958   140.07595256   174.99462755
 Q    539 159 158     1.530032679390    52.69599957   247.21437629
 Q    540 539 159     0.820304821393    25.99690500    46.30926368
 Q    433 432 431     2.355313142663    86.97231268   132.10444438
 Q    542 433 432     1.410460917573   175.53613363   238.42922215
 Q    543 542 433     0.794795571201    28.72186252   232.94753533
 Q    208 207 206     2.325532197154    88.60744166   164.26506607
 Q    545 208 207     1.604929905011   159.66471779   226.80034131
 Q    546 545 208     0.864869932418    22.73571815   120.81730066
 Q    416 351 350     2.633097035812    89.94871952   226.59053601
 Q    548 416 351     1.522268044728   122.22167503    41.48044629
 Q    549 548 416     0.826377637645    25.00069399   136.11211705
 Q    480 479 481     2.363577796477   104.02307429   239.74370686
 Q    551 480 479     1.583729774930    68.08174393    61.85978501
 Q    551 480 479     0.864580823290    85.46713494    81.01470439
 Q    328 326 163     2.083338666660   104.39240196   195.87746601
 Q    554 328 326     1.501665741768   131.66668034   282.31730425
 Q    555 554 328     0.831564790019    25.65807295   204.12042010
 Q    553 551 480     2.032166331775   102.88179412   205.42649592
 Q    557 553 551     1.625053845262   152.03593452   325.52635092
 Q    557 553 551     0.856212590424   158.35711781   271.48557666
 Q    316 314 298     2.205198403772    79.27444528   237.39997617
 Q    560 316 314     1.467651184717   145.77434289   120.58118151
 Q    560 316 314     0.810493676718   145.01845206    72.80163369
 Q    367 366 365     1.792791120014   123.36414200   160.66157595
 Q    563 367 366     1.543826415113   134.02168927     5.41396556
 Q    564 563 367     0.844630096551    25.43226198   156.59260800
 Q    380 182 135     2.092725495616   103.62774232    50.46256506
 Q    566 380 182     1.587891683963    76.82151369   191.59487633
 Q    566 380 182     0.859069263797    60.49550261   173.93004811
 Q    206  51  50     2.315232169783    92.57993598   305.68208044
 Q    569 206  51     1.596684063927    69.48030164   212.25091345
 Q    569 206  51     0.857612966320    53.92115571   232.54754561
 Q    482 365 357     2.400937316966   148.37372540   236.89049925
 Q    572 482 365     1.382497739600    74.56522470   158.06212426
 Q    572 482 365     0.794040301244    61.17375862   187.23731899
 Q    162 161  65     2.147300631025   104.37572742   193.78624147
 Q    575 162 161     1.517530889307    80.95293823   175.41716196
 Q    575 162 161     0.834925146345    78.76514526   201.90206427
 Q     77  19  17     2.042694299204    93.64890059    69.87218708
 Q    578  77  19     1.559743568668   126.87332402   127.57664239
 Q    578  77  19     0.851469318296   145.25095050   105.21408491
 Q    199 197 109     2.110071088850   127.55427474   355.24715363
 Q    581 199 197     1.585244460643   132.78327424   222.35979146
 Q    582 581 199     0.855686858611    22.78717166   253.11576629
 Q    301 299 296     2.094970166852   125.01086225   211.90969007
 Q    584 301 299     1.487010423635   134.12210396    83.97521480
 Q    585 584 301     0.828673639016    26.20456409   152.44819413
 Q    170  39  38     2.413814408773    99.18594349    10.68597485
 Q    587 170  39     1.499799986665    60.98600425    63.43101212
 Q    588 587 170     0.825711814134    26.43657669    48.00204254
 Q    192 191  81     2.531600284405   129.81703508   100.71450807
 Q    590 192 191     1.540811474516    63.33562436   157.49537499
 Q    591 590 192     0.831865373723    23.72761372   314.73320215
 Q    577 575 162     1.997648617750   119.56684806   120.28151928
 Q    593 577 575     1.524631102923   152.47765434    26.68316723
 Q    593 577 575     0.834086326467   176.91710067    29.21060165
 Q    423 422 407     2.332788031519    96.48426417   266.48078648
 Q    596 423 422     1.510860681863   105.10921454   282.26649190
 Q    596 423 422     0.843919427434   131.75345868   281.69674818
 Q    406 404  53     2.186183889795    94.83016906   258.35182177
 Q    599 406 404     1.490603904463   149.44391076   130.04242811
 Q    599 406 404     0.813265024454   169.75505350    80.09345290
 Q    486 485 252     2.563844769092   166.00004408   355.55774062
 Q    602 486 487     1.558139916696    69.21060963   195.00997502
 Q    603 602 486     0.843445315358    24.26517248     8.76508659
 Q    557 553 551     1.984237888964    77.53128621   310.53376546
 Q    605 557 553     1.596402204960   127.46038289   151.57768311
 Q    606 605 557     0.842258867570    23.18426626   220.55885968
 Q    319 317  93     1.763689315044    96.34796942   239.39983962
 Q    608 319 317     1.513439790676   156.50801028   235.59975497
 Q    608 319 317     0.832946576918   169.94608873   145.94207754

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.988706698789     0.00000000     0.00000000
 H      1   2   0     2.054593821770   115.60615602     0.00000000
 C      1   2   3     2.769657817926   106.67180674   235.40078560
 H      4   1   2     2.172034481348   109.31144704   171.22127733
 H      4   1   2     2.081359839901   112.08365633   280.44419695
 C      4   1   2     2.975763689606   117.66542681    47.91066625
 H      7   4   1     1.978444892937   105.98461551   153.10898782
 H      7   4   1     2.104479660365   109.26850375    41.24930480
 C      7   4   1     2.785920381021   119.02575585   282.20197194
 H     10   7   4     2.118601289548   113.41866593   161.24930370
 H     10   7   4     2.053985400886   110.97911491    36.54699830
 O     10   7   4     2.716017062508   114.40258752   276.07702099
 H     13  10   7     1.899245275451   111.91801175   289.78915697
 O      1   2   3     2.708973659860   108.50441111   117.14398849
 H     15   1   2     1.813546453000   108.90327976   267.57390806
 O     15   1   2     5.070033440133   122.89485041   126.67257693
 H     17  15   1     1.805158354790     7.94178840   147.96333189
 H     17  15   1     1.796035325138   117.52214648   146.41433188
 O      8   7   4     5.213281436804   153.27372464   215.11242600
 H     20   8   7     1.846717883833    70.35408794   161.70203130
 H     20   8   7     1.790658856090    87.41940619    51.27857650
 O     11  10   7     6.350210911924   127.74122422   308.91756002
 H     23  11  10     1.793647772969   140.98757345   343.96575779
 H     23  11  10     1.884995898382    40.96267468   311.49325213
 O     11  10   7     5.631637527888   132.01349283   141.74254376
 H     26  11  10     1.842361840300   143.96142877   250.49269674
 H     26  11  10     1.797128559812    82.74309673   155.69086832
 O     14  13  10     3.094192122824   155.06253877   254.16674089
 H     29  14  13     1.836926560146   129.13244471   128.59364205
 H     29  14  13     1.831670122353    80.24157341    26.27149905
 O     26  11  10     4.921167602243   121.34086760    30.55833986
 H     32  26  11     1.867007340918    12.04687797   112.38672408
 H     32  26  11     1.870924310862   100.78602665   248.84908935
 O     21  20   8     5.816735436150    98.72896199   145.28792753
 H     35  21  20     1.789362108287    18.35631934    12.58644610
 H     35  21  20     1.929464982275   117.06534995    67.97123336
 O     27  26  11     3.603881643489   159.44309541   129.27946385
 H     38  27  26     1.842071071141    88.54202029    70.97254263
 H     38  27  26     1.803476053515   109.60205820   177.69333175
 O     18  17  19     5.395954062028    98.74072000   256.87938468
 H     41  18  17     1.831962542352    84.57098420   341.16289371
 H     41  18  17     1.813940231411    49.87757689   213.52970098
 O      6   4   1     4.630754515753   147.68995854    92.06804297
 H     44   6   4     1.798816797441    76.84167773   302.62451384
 H     44   6   4     1.878353556413    73.38191565    43.70021015
 O     28  26  11     3.421343816194   152.31040492   250.14070894
 H     47  28  26     1.760389186109   138.86140798   199.92815149
 H     47  28  26     1.857803592518    82.18251678   298.20084636
 O     16  15   1     4.523121774832   161.40271392   326.37912841
 H     50  16  15     1.824050747979   102.30318823   297.41125206
 H     50  16  15     1.847491216314   119.05116033    58.18121221
 O     12  10   7     4.668273816103   155.81519505   148.37614876
 H     53  12  10     1.850967214150    90.72696809   110.50621765
 H     53  12  10     1.902626723723   110.97444437     8.10880216
 O     23  11  10     5.751880597406    94.54159745   107.77510370
 H     56  23  11     1.815416139739    16.83202134    58.91477826
 H     56  23  11     1.800205921988   121.98507669    41.86671014
 O     48  47  28     4.861005974100   134.41380573   319.15213225
 H     59  48  47     1.838675366703    47.54952656   204.43267538
 H     59  48  47     1.903471147194    79.25206854   325.08009384
 O     25  23  11     3.749570956609   148.96498095   183.67395555
 H     62  25  23     1.776945567623   100.87159007    51.98368076
 H     62  25  23     1.849423132785   140.91024038   169.13192039
 O     42  41  18     3.608981139927   153.77923155   334.21850346
 H     65  42  41     1.747664663431    80.96051250    39.11427208
 H     65  42  41     1.805553962587    88.70936382   297.88948671
 O     41  18  17     5.582725649969    93.28375349   136.46690705
 H     68  41  18     1.923997358404    14.98077030    10.81653008
 H     68  41  18     1.825714090833   111.28310249   272.12721327
 O     32  26  11     5.342881084926    84.63208835     0.14965712
 H     71  32  26     1.789062725316    15.92455665   265.32367916
 H     71  32  26     1.820229100483   105.50689401     1.40751354
 O     17  15   1     5.899578507270   115.97279651     6.66573183
 H     74  17  15     1.776845081545    14.38548515    88.25630175
 H     74  17  15     1.869205676276    91.72951432   245.13494717
 O     19  17  15     6.051403524756    99.14663718   273.86987043
 H     77  19  17     1.802584787806    93.31249496   162.70567503
 H     77  19  17     1.821405846065    27.84183399   281.76692001
 O     24  23  11     3.403448705410   163.69431828   267.85298468
 H     80  24  23     1.793846857023    86.26062503   224.22287794
 H     80  24  23     1.788863108833   110.93590039   120.35305761
 O     19  17  15     4.502071738582   161.28056228    25.01455407
 H     83  19  17     1.895575232842    96.20980638   122.29901954
 H     83  19  17     1.816497710368   142.95286276   356.98352229
 O     22  20   8     4.357529814024   167.61847805   294.02799879
 H     86  22  20     1.812955625014   107.16276516   213.00970922
 H     86  22  20     1.807530702792   105.72054977   327.49273568
 O     21  20   8     3.857541610498   174.18513638   196.04632962
 H     89  21  20     1.780158127204   129.66792746   162.00974239
 H     89  21  20     1.870065191002   102.22338884    32.23390886
 O     29  14  13     5.501505269589   123.89587681   277.01842430
 H     92  29  14     1.786465971262   119.64017765   346.80111804
 H     92  29  14     1.788563642336    13.68491352   343.29040966
 O     30  29  14     3.185800282831   167.48309785    51.57463163
 H     95  30  29     1.755920670526   113.50264606   333.27552605
 H     95  30  29     1.824344389270   117.73412079    93.07743562
 Q     60  59  48     6.340164951354    87.03773890   188.39417311
 Q     98  60  59     3.007574985513    25.87777179   296.33263724
 Q     99  98  60     1.623845526375    22.44632827   234.41241055
 Q     87  86  22     9.927053525462   148.68103504    58.88557742
 Q    101  87  86     2.900160179653    65.49899177   269.04349420
 Q    101  87  86     1.589842667931    43.79711596   251.21756734
 Q     93  92  29     8.880406007771   101.77129564   169.09233520
 Q    104  93  92     3.066601083537   128.87492867   185.67628771
 Q    104  93  92     1.626262782032   114.94176899   209.37604515
 Q     39  38  27     4.772933486779   147.75390099    90.52530292
 Q    107  39  38     2.772492942063    75.35313594   311.59956634
 Q    107  39  38     1.547846056750    60.74531507   287.71513084
 Q    103 101  87     5.938582764431    94.77318816    45.32229275
 Q    110 103 101     2.981997419673   128.24890564   216.63696627
 Q    111 110 103     1.605488902743    24.17265288   293.79144696
 Q     82  80  24     7.200079762781   118.18783422   192.03365944
 Q    113  82  80     3.021080530591   121.50732537   312.32852800
 Q    113  82  80     1.629662829328   102.29876632   299.64570960
 Q     84  83  19     7.391970004545   147.03352956    42.21397330
 Q    116  84  83     3.016822153412   118.72870950   329.24946759
 Q    116  84  83     1.586582371224   136.69423996   344.08869152
 Q    117 116  84     4.132628424963   151.11878131    40.45586634
 Q    119 117 116     2.679615665812   100.37202922   263.12554827
 Q    119 117 116     1.510126491516    73.16958148   269.31627152
 Q     52  50  16     3.984141476924   128.44585451    67.99901407
 Q    122  52  50     2.843143053008    88.19341304   205.59603795
 Q    122  52  50     1.541025026635    75.87053411   183.90102786
 Q     55  53  12    12.195133513970   118.34547241   210.45386906
 Q    125  55  53     2.878407126264    12.34866630   348.86906898
 Q    125  55  53     1.595560133485    35.89042958    23.04138064
 Q     68  41  18     8.085135348538   117.21545208   163.03279618
 Q    128  68  41     2.901760471900   138.20370845   193.29082194
 Q    128  68  41     1.569041782531   150.71468242   154.40946023
 Q     87  86  22     8.220156634221   124.63124115   247.62306817
 Q    131  87  86     2.947185277847   147.30217108    21.17879417
 Q    132 131  87     1.612147947925    25.32830539   252.57667128
 Q     45  44   6     4.342959046265   138.01057393   218.23421747
 Q    134  45  44     2.756993209480    50.06283093   285.10823347
 Q    134  45  44     1.534406420413    57.03790794   251.81914045
 Q     92  29  14     6.686159777610   113.57198063   165.62392805
 Q    137  92  29     2.940513449805   163.20042432   207.95519785
 Q    137  92  29     1.609820415385   146.70346511   161.43386815
 Q     93  92  29     6.958247739299   117.37350687    87.05453239
 Q    140  93  92     3.146777042259   132.21049607    11.84229311
 Q    140  93  92     1.662636854239   118.97737994    32.19934259
 Q    115 113  82     6.083157282034   103.91514329   312.76047442
 Q    143 115 113     2.900467996733    23.67482191    52.23144370
 Q    144 143 115     1.574040914563    24.61290370   187.61289362
 Q    132 131  87     7.272082598328   113.50062002    84.93434673
 Q    146 132 131     2.903605866998   105.87494652   152.90132767
 Q    146 132 131     1.573814025781    88.41226980   171.35707560
 Q    119 117 116    10.726472396984    98.13104045    46.63870359
 Q    149 119 117     2.822595561782    47.15019482    11.73981957
 Q    149 119 117     1.544612713202    25.04346398    37.76539683
 Q     93  92  29     6.816360304658    83.17889912   257.70817332
 Q    152  93  92     2.842200876535   114.02779234    69.81915349
 Q    152  93  92     1.579476467711   123.45634853    97.70310856
 Q    139 137  92     3.986784743478   117.86843287    18.47093044
 Q    155 139 137     2.612815472858   139.77628552   287.78465219
 Q    156 155 139     1.489171339645    30.24064667   178.60135688
 Q    100  99  98     6.635172645465    86.62543726   133.49288686
 Q    158 100  99     2.962051528509   172.02680081    44.91172252
 Q    159 158 100     1.600476436864    25.28951358   305.22945473
 Q     65  42  41     6.158362041905   126.32008837   213.53740692
 Q    161  65  42     2.912937901287   160.71380833   305.69371912
 Q    161  65  42     1.593432495066   139.68590197   278.49350240
 Q    141 140  93     6.012804483893    90.37956627   132.19296377
 Q    164 141 140     3.014631480850    31.67071421   340.86199106
 Q    164 141 140     1.627031155702    49.85056308     1.87268732
 Q    133 132 131     6.573938685754   113.10895825   180.07003041
 Q    167 133 132     3.122625914767    16.54173356    42.00428164
 Q    167 133 132     1.651105967241    33.10173284    71.07555613
 Q     39  38  27     5.125235497633   121.39680528   199.94449765
 Q    170  39  38     2.910239600337   132.66744035   225.75013519
 Q    171 170  39     1.563569954941    22.58636547   336.20194962
 Q    119 117 116     4.534909638494   118.74814451    35.58108333
 Q    173 119 117     2.905327178215    72.46010267    72.68467631
 Q    174 173 119     1.555326119177    25.95971537    29.84108971
 Q    172 171 170     4.364367407000    97.36622360   260.55427886
 Q    176 172 171     2.785151179299   135.10254571    24.48834432
 Q    176 172 171     1.531611082272   162.85785267    17.59048192
 Q    178 176 172     6.533316468169   136.53044412   196.67175668
 Q    179 178 176     2.903236881818    87.53546929   100.74464993
 Q    179 178 176     1.524717424527    78.49864834   124.56694153
 Q    135 134  45     9.320201325578   102.23181028   144.28354578
 Q    182 135 134     2.739386007736    30.88138335   160.70263584
 Q    182 135 134     1.494437674917    46.22262210   122.53192227
 Q     59  48  47     4.219678483552    94.73555598    69.31380226
 Q    185  59  48     2.963317143633   161.31022268   297.33667404
 Q    185  59  48     1.581622880237   150.60587968   353.37743635
 Q    130 128  68     3.941608147095   109.67194829   341.28624600
 Q    188 130 128     2.884356047231   101.34179432   162.29046939
 Q    189 188 130     1.567903393219    23.10699647   209.62895969
 Q     81  80  24     4.088845113329   149.51997000   250.23763572
 Q    191  81  80     2.959880643547    68.37799783   184.79344426
 Q    192 191  81     1.605711315836    22.94437143   312.86537933
 Q    108 107  39     5.714164370415    92.64853510   126.15331663
 Q    194 108 107     2.822911836708   107.73030232   343.39422079
 Q    195 194 108     1.525419897462    26.76983829   174.56981284
 Q    109 107  39     4.256290878335    91.32004476   244.41303230
 Q    197 109 107     2.705016062919   176.12722656   181.19314500
 Q    197 109 107     1.508706977032   150.50159849   252.63295756
 Q     55  53  12     4.930881777902   178.48097688   233.19177264
 Q    200  55  53     2.828346229801    85.11299562    84.42055887
 Q    201 200  55     1.564140830113    26.18406825   326.50046635
 Q    143 115 113     5.854065343608    98.43506895   322.53081953
 Q    203 143 115     2.699068786989    39.64083726    75.39056896
 Q    204 203 143     1.520495771503    28.61994308   117.66082437
 Q     51  50  16     5.884092551026   115.12237841   203.69626924
 Q    206  51  50     2.839749754753    67.28926003    69.28365479
 Q    207 206  51     1.571543336349    27.05028379   100.21400237
 Q    110 103 101     4.400303487721   124.31185706    52.32691606
 Q    209 110 103     2.916674598307   161.99710164    92.74657320
 Q    209 110 103     1.598355342757   158.34441393   169.23640732
 Q    188 130 128     9.251401285316   103.98872666   303.25674970
 Q    212 188 130     2.889613098412    65.42420324   348.56648987
 Q    212 188 130     1.569041782531    52.64062703    14.52040833
 Q    102 101  87     5.547336047927   103.22411993   154.37779718
 Q    215 102 101     2.770946870317    51.39389612   203.19794794
 Q    215 102 101     1.543803319203    45.30521593   167.21860613
 Q    188 130 128     3.791998123708   133.50028876   325.83141955
 Q    218 188 130     2.718645424339   111.85815232   309.05131658
 Q    218 188 130     1.517557158398   117.14851938   279.46658754
 Q    103 101  87     4.221243826710   116.09052568   355.99717576
 Q    221 103 101     3.027928652513   121.93589278   314.22462794
 Q    222 221 103     1.624944724718    24.10039009   209.97646371
 Q    126 125 127     7.817575699795   108.21053095    27.37072042
 Q    224 126 125     2.870207227425   154.72306579   236.19823142
 Q    225 224 126     1.555211313779    26.58768170    54.00934912
 Q    207 206  51     9.567409265593   100.44817029   240.20960263
 Q    227 207 206     3.065611096549   124.79321722   211.27750245
 Q    228 227 207     1.619220745023    21.43376439   346.69260014
 Q    185  59  48     5.431278052738    94.79082102   166.82141450
 Q    230 185  59     3.060773032575    81.25074751   311.51538450
 Q    230 185  59     1.641017980355    95.04315763   330.02929597
 Q    132 131  87     6.206966509925   140.59484124   353.96040849
 Q    233 132 131     3.047326215739   133.78749373   278.22564869
 Q    234 233 132     1.642866647697    22.26452494   139.34730798
 Q     92  29  14     3.478328298167   109.04295835   219.95074724
 Q    236  92  29     3.016348629292   151.82126480   187.54942753
 Q    236  92  29     1.609154787730   171.07745636   141.90604700
 Q    227 207 206     6.528067066745   112.90197977    91.50909271
 Q    239 227 207     2.605767205092    26.35361574   337.16776353
 Q    239 227 207     1.499804572631    44.18684228    23.64007312
 Q    146 132 131     7.028409508938   117.69415877   319.80537915
 Q    242 146 132     2.857300909203   149.53680556   138.07275695
 Q    243 242 146     1.568017269342    25.24350633    49.17141088
 Q    134  45  44     6.474180774595   129.58663385     9.77756610
 Q    245 134  45     2.835219039619   156.32162907   357.40496539
 Q    245 134  45     1.567219962721   131.22857231    12.07215187
 Q    203 143 115     4.924214405791   149.50390377   203.16265224
 Q    248 203 143     2.939906169187    84.22232887   301.18967927
 Q    249 248 203     1.539518024706    24.58738947   104.94065674
 Q    131  87  86     6.093275330696    52.45505882     1.64380909
 Q    251 131  87     3.056745198638    93.96885194     4.20347723
 Q    251 131  87     1.644170337875    76.22711877    18.43258610
 Q     78  77  19     6.059659597333    98.98489733   147.69999685
 Q    254  78  77     2.730899459186    95.07596404    92.39827217
 Q    254  78  77     1.517557158398    80.46650935   116.15492107
 Q    203 143 115     4.656746865548    86.04220035   340.77467059
 Q    257 203 143     2.876483492645    76.22576888   280.38493229
 Q    257 203 143     1.573814025781    63.97091776   255.93484682
 Q     37  35  21     4.001313809090   147.82930465   331.89497988
 Q    260  37  35     2.978162822249    73.26263246   242.42878739
 Q    261 260  37     1.608599887618    22.96501520   282.98546974
 Q    184 182 135     4.073883152785   102.52756871   172.88991388
 Q    263 184 182     3.037113849783   118.78573379   319.59613864
 Q    264 263 184     1.625603886962    23.54913992   152.01282170
 Q     50  16  15     3.690243723902   136.88865248   177.33707434
 Q    266  50  16     3.035467271267   149.13368428    15.98254491
 Q    266  50  16     1.586244716688   171.62429448   345.21285505
 Q    241 239 227     3.634027375144    89.42562410   104.86296155
 Q    269 241 239     3.024978776852   157.16240191    86.66743158
 Q    269 241 239     1.617013819171   171.99756135     6.88462444
 Q    207 206  51     8.432583942224   120.52388919   177.19822460
 Q    272 207 206     2.770946870317    45.69854119   251.18793627
 Q    273 272 207     1.527408482967    26.26736579   223.17906853
 Q    227 207 206     4.258765234628    80.35012665    16.11336773
 Q    275 227 207     2.910300953141    56.82677511   171.44639104
 Q    275 227 207     1.584668044233    55.53734063   141.76682010
 Q    229 228 227     3.951877776146   103.87487825   117.75458768
 Q    278 229 228     3.024801692830   147.18481562   222.59647184
 Q    279 278 229     1.628018531836    23.23908198   148.61730581
 Q    242 146 132     6.695019934632    87.78359471    58.16759379
 Q    281 242 146     2.974203215609    62.05102513   107.20637388
 Q    282 281 242     1.617345050027    25.43122098   343.30262314
 Q    131  87  86     4.201911337340    71.56721266   189.34525367
 Q    284 131  87     2.998775672426    84.58309384   350.02860004
 Q    284 131  87     1.607711649070    73.07555221   328.65601314
 Q    267 266  50     4.568996713257   104.95903449    30.06077675
 Q    287 267 266     2.767852136005    67.44757691   189.49419421
 Q    288 287 267     1.548768629358    27.58070259   333.02547030
 Q     82  80  24     4.116524515410   129.23913929   313.55286066
 Q    290  82  80     2.734623726565    80.32641784   262.18552662
 Q    290  82  80     1.478582398124    68.94641639   234.04871476
 Q    113  82  80     4.931062830677    76.94851517    54.65351085
 Q    293 113  82     2.803744831295    80.41573269   284.11630856
 Q    293 113  82     1.551072660131    89.55057065   257.22454827
 Q    184 182 135     4.136040269535    93.32533466   264.69652182
 Q    296 184 182     2.889798466671   137.81359790    13.46316460
 Q    297 296 184     1.604598942086    25.98680352   161.51276654
 Q    296 184 182     6.274203813849    89.94323122   173.49258495
 Q    299 296 184     2.847535754630    89.93586713   123.51014472
 Q    299 296 184     1.571429715748   109.47097955   104.87832086
 Q    186 185  59     5.047125615098   107.81286694   234.58323522
 Q    302 186 185     2.976003689904   140.19618735    10.27541663
 Q    302 186 185     1.609154787730   116.97732194   358.79746129
 Q    294 293 113     4.577508075331   142.09702551   128.91603797
 Q    305 294 293     2.904405174074    65.49470809   287.49467528
 Q    305 294 293     1.552568446584    48.41160937   267.65294075
 Q     84  83  19     6.279864464178   130.01349871   195.30847865
 Q    308  84  83     2.874682799086    76.37319814    84.32312114
 Q    308  84  83     1.562541854038    76.91051427   109.95600425
 Q    268 266 267     4.045647238509    83.86992181   283.84122497
 Q    311 268 266     2.817213455539   101.11179396   182.79628210
 Q    311 268 266     1.563912505050   124.48701631   169.50966034
 Q    298 297 296     4.280010679733    93.62520357   246.10209516
 Q    314 298 297     2.844775419696   123.62204188   355.53151425
 Q    314 298 297     1.555900019096   142.43274648    16.79969962
 Q     93  92  29     4.645806283224   158.21924019   313.40591655
 Q    317  93  92     3.035878999620    68.75728146   198.71158195
 Q    317  93  92     1.606711793751    49.54751182   186.07549776
 Q    249 248 203     3.967074847217   111.87447849   314.95964102
 Q    320 249 248     2.928648764139    96.35826610   254.67997642
 Q    321 320 249     1.620984122343    25.87550283   308.47759315
 Q    257 203 143     3.697542673344   113.09841442   105.76210681
 Q    323 257 203     2.961026586723    76.95927986   205.92088639
 Q    324 323 257     1.587482432207    21.65443108    75.85350598
 Q    163 161  65     3.812238537359   124.46392171   291.47526602
 Q    326 163 161     2.749600228706   126.27012207   110.60933804
 Q    326 163 161     1.526122047050   151.65815803   132.34661921
 Q     40  38  27     6.000825263880   134.92696985   212.19514879
 Q    329  40  38     2.794878758988   170.57342271   215.61228210
 Q    329  40  38     1.536499586644   144.91500509   248.88164408
 Q     78  77  19     4.432928571311   123.43762872   101.38382243
 Q    332  78  77     2.906310326902   109.62324326   314.35732817
 Q    332  78  77     1.589393369443   122.38006343   340.55497283
 Q    131  87  86     5.317019097236    74.24462602    95.66827141
 Q    335 131  87     2.910423654870    75.10894641   315.70066969
 Q    335 131  87     1.597349630903    99.61149325   312.78818307
 Q    243 242 146     5.158294706682   130.86508539   227.09399981
 Q    338 243 242     2.704686001779    57.69179995   144.78375655
 Q    338 243 242     1.531028077766    32.21828152   163.30186691
 Q    313 311 268     4.113790998258   123.11693186   280.42238368
 Q    341 313 311     2.814804008737   123.21846823   101.07613260
 Q    341 313 311     1.563912505050   149.01435928   107.54034877
 Q    222 221 103     4.521897863606   111.78264298    93.86283884
 Q    344 222 221     3.014394556024    82.94973169   254.59236068
 Q    345 344 222     1.617786585676    23.19695928    45.70832311
 Q    317  93  92     6.401487374198   137.38103266   254.61517642
 Q    347 317  93     2.814677138612   140.04693989   283.11948731
 Q    347 317  93     1.527057744285   132.77706519   319.91730761
 Q    288 287 267     3.749380473185   173.11429954   256.42479612
 Q    350 288 289     2.942819973250    79.44841438   214.19633229
 Q    350 288 289     1.586469827696    61.93737786   196.58065315
 Q    310 308  84     4.113573974650   100.57092811    45.54165315
 Q    353 310 308     2.965485512906   146.31656563   221.99944592
 Q    353 310 308     1.594664631726   147.63113736   268.55120919
 Q    187 185  59     3.987008668571    84.76881992    50.29091024
 Q    356 187 185     2.812075039663   157.97078818   325.35880773
 Q    357 356 187     1.543803319203    26.32608167   245.37411930
 Q    122  52  50     5.343482591383   106.06165527   323.28127695
 Q    359 122  52     2.943729945537    71.40476087    53.63172367
 Q    360 359 122     1.579250359848    25.04685833   335.30400224
 Q    132 131  87     3.905703235999   159.50342267   181.19616173
 Q    362 132 131     2.865662358840    79.88206521   234.95092630
 Q    363 362 132     1.551993314707    24.68652299   313.58289099
 Q    357 356 187     4.435787447440    97.89842271   103.67965176
 Q    365 357 356     3.023679919851    89.31960848   171.16354898
 Q    366 365 357     1.633165130919    22.81904721    34.76011691
 Q    110 103 101     3.897328223377    72.22745370   327.07091751
 Q    368 110 103     2.965485512906    67.85069880    72.98451616
 Q    368 110 103     1.587144969153    62.21317141    98.07701780
 Q    313 311 268     3.838424078244   111.70204569   146.40581043
 Q    371 313 311     2.903851831070   100.71843150   245.66805749
 Q    372 371 313     1.581284166692    24.52833075   175.21746755
 Q    242 146 132     4.093340485333   128.80067146   295.25296462
 Q    374 242 146     3.074277193377    94.39103233   240.77225076
 Q    375 374 242     1.639929555496    20.79756396   195.08869869
 Q    226 225 224     6.334445436950    89.06326175   143.80489901
 Q    377 226 225     3.290566177077    21.21007499   184.68767430
 Q    377 226 225     1.709758373396    40.57176660   191.29190225
 Q    182 135 134     5.126802970475    79.24910842   267.62431779
 Q    380 182 135     2.958915294540    80.19376957   223.86451568
 Q    381 380 182     1.573019657329    25.30590300    36.86503502
 Q     79  77  19     3.924538539302   109.65557506   204.78650644
 Q    383  79  77     2.778411580474   108.78583692   174.02959076
 Q    383  79  77     1.531494499126    93.01752473   153.73746254
 Q    167 133 132     5.124016020582    87.84499723   222.92866935
 Q    386 167 133     2.849290939077    73.03695408   105.70718573
 Q    386 167 133     1.562998871261    60.83579928   129.58080943
 Q    106 104  93     3.969369631845    98.93329207   350.39836451
 Q    389 106 104     2.911282422169   105.48929471   265.83269141
 Q    390 389 106     1.588494391221    28.38618353   172.04079274
 Q    261 260  37     4.418646854215   156.95309303   150.04071237
 Q    392 261 260     3.001037417296    66.54180246   268.78972170
 Q    392 261 260     1.578571841939    48.43561290   284.42760654
 Q    235 234 233     3.530957200250   104.39724636   126.70650905
 Q    395 235 234     2.645819050400   117.83923667   199.57649019
 Q    395 235 234     1.506575197524   147.93483793   209.05228665
 Q     68  41  18     3.832045904715    98.81649371   155.68493008
 Q    398  68  41     2.813408122705   111.26818592    38.68722253
 Q    399 398  68     1.544612713202    25.62606091   175.19637441
 Q    275 227 207     4.160917766574    94.11637685   313.32929716
 Q    401 275 227     2.846281388790    77.21678359   181.11112458
 Q    401 275 227     1.517674812168    53.88435627   171.70043044
 Q     53  12  10     3.389781025961   116.17203692   200.60187401
 Q    404  53  12     2.954869470162   133.54668815   298.37327737
 Q    404  53  12     1.583991847042   156.60782326   288.02806646
 Q    354 353 310     4.439609824641   109.77457033   298.10180468
 Q    407 354 353     2.859299895654    74.89037570   181.95899133
 Q    408 407 354     1.551187771836    25.99099123    32.37849113
 Q    210 209 110     4.183300533363   124.60483430    92.50001558
 Q    410 210 209     2.990666991061   144.75227324   216.93649114
 Q    411 410 210     1.612923045716    23.83228559   109.11396096
 Q    301 299 296     3.614122845574   110.91357623   296.29827046
 Q    413 301 299     2.925171535822   119.63370321   122.79668797
 Q    414 413 301     1.573927474260    24.15160725   183.76447661
 Q    351 350 288     5.773445810013   147.41178915    68.12926942
 Q    416 351 350     3.078166076788    45.39527950     0.44064520
 Q    416 351 350     1.624395218523    30.41896354    27.74228260
 Q    126 125 127     4.989914803370    88.59526163   113.32767094
 Q    419 126 125     2.887264070369   128.83668188     5.52015780
 Q    420 419 126     1.581622880237    26.25932067   226.14504619
 Q    407 354 353     4.486378592732   123.89445872    20.99597825
 Q    422 407 354     2.732272148303    77.05592737   141.54247946
 Q    422 407 354     1.553488214701    52.97586995   124.09296384
 Q    154 152  93     4.656593491367   115.34037701    26.86928909
 Q    425 154 152     2.818037267034   124.16105963   228.93290859
 Q    426 425 154     1.557964308376    27.26944594   200.82785733
 Q    102 101  87     4.142984824432   153.35439550    20.14201152
 Q    428 102 101     2.972161359552    77.01310110    49.25553033
 Q    429 428 102     1.622085259704    24.46814098    96.94762593
 Q     56  23  11     3.489040413270   108.09111467   187.24746638
 Q    431  56  23     2.667527664801   131.66876501    39.81817564
 Q    432 431  56     1.511426541955    28.17866872   154.81538993
 Q     37  35  21     4.559373067667   103.33067123    79.24425379
 Q    434  37  35     2.939055765517    59.37079322    74.94079054
 Q    435 434  37     1.565966232140    22.57133748   143.72905956
 Q    154 152  93     7.019003549327   110.10610024   121.35851179
 Q    437 154 152     2.886954845441     4.35330092   223.08048119
 Q    438 437 154     1.557047184348    25.12109260    82.57846809
 Q     70  68  41     4.416140783549   144.65419924   293.68252030
 Q    440  70  68     3.053472326086    75.87348810   227.28690503
 Q    441 440  70     1.657904889819    23.36083099   277.50487554
 Q    146 132 131     4.775925312241    88.07321324    42.63640529
 Q    443 146 132     2.834967120916    80.30034814   238.96834520
 Q    444 443 146     1.589281024975    27.18642753   348.36131064
 Q     32  26  11     3.108700006023   134.62025061    93.65758210
 Q    446  32  26     2.928100002615   143.71147994   127.49243603
 Q    447 446  32     1.620323080738    25.69588540   154.57546823
 Q    211 209 110     4.497826091049    88.20668808     3.55800825
 Q    449 211 209     2.721336860664   142.19680420   269.42281966
 Q    450 449 211     1.531144696426    28.85956651   146.39811913
 Q    129 128  68     4.356259379219   143.83371206    58.29837914
 Q    452 129 128     2.996095082213    81.32756499   324.18654544
 Q    452 129 128     1.587032465522    60.90466051   333.75823395
 Q    198 197 199     4.602443420329   132.75268082    13.70476289
 Q    455 198 197     2.885160687295    78.74264066   185.15628481
 Q    455 198 197     1.577553517884    98.79580756   170.46655651
 Q    259 257 203     3.859577692198    87.47960365   212.85607727
 Q    458 259 257     2.961388371389   175.81250248    96.41620512
 Q    458 259 257     1.602371877942   159.06444206   204.16152766
 Q    454 452 129     3.614122845574    95.60951521    99.79048855
 Q    461 454 452     2.948457274265   148.46748420   249.55493705
 Q    462 461 454     1.594888554304    25.35256604   189.22455812
 Q    439 438 437     5.657260600261    99.06182211   107.42573351
 Q    464 439 438     2.923767272681    37.29972153   114.62873804
 Q    464 439 438     1.599248777898    61.74140489   112.63172597
 Q    397 395 235     3.865494740953   107.45623534   239.84754973
 Q    467 397 395     3.048790699160   152.95934484   344.62681442
 Q    468 467 397     1.646883044451    22.91135781   168.45747860
 Q    258 257 203     5.165627827868   138.14526244    40.70468864
 Q    470 258 257     2.917409122877    56.65825958    92.86814137
 Q    471 470 258     1.573019657329    24.50888758   264.21015816
 Q    226 225 224     4.110795060545    98.00139516   225.68162175
 Q    473 226 225     2.893503338022   131.61786783   141.62979451
 Q    474 473 226     1.540097815343    24.56932794   203.11119802
 Q    206  51  50     4.148540706343   144.74069065    51.08684304
 Q    476 206  51     2.885841361347   138.06899732   128.42732862
 Q    476 206  51     1.564483255226   158.93329458   157.66289077
 Q     71  32  26     3.852863807822   122.32501968   226.20902231
 Q    479  71  32     2.972882174767   165.36422885     1.13122722
 Q    479  71  32     1.622965631688   167.57123640   238.30760119
 Q    365 357 356     4.929324449531    87.39957945    11.49719190
 Q    482 365 357     2.728413790045    64.39001834   201.68456947
 Q    483 482 365     1.555900019096    28.89174244    26.85926592
 Q    252 251 131     4.732434180966    96.51040416   278.96833920
 Q    485 252 251     2.964461758395   136.12053743    87.94110396
 Q    486 485 252     1.601368688605    22.37120556   243.26876513
 Q    428 102 101     4.565360890723    67.25613268   225.48634700
 Q    488 428 102     2.936320657037    70.78912687    97.61298457
 Q    488 428 102     1.610374894930    52.61881653   116.46627111
 Q    156 155 139     4.435545923553   126.13424337    57.14518996
 Q    491 156 155     2.719433437522    81.32267740   253.31048564
 Q    491 156 155     1.530911450222    60.68159386   273.29054886
 Q    333 332  78     4.360683808709   128.37698977   279.01350759
 Q    494 333 332     2.758935438118    65.95135567   313.40863173
 Q    495 494 333     1.522842579152    25.71503359   281.75783273
 Q    238 236 237     3.588589430758    98.75747997   143.82295306
 Q    497 238 236     3.011727867439   137.45027256   263.83655848
 Q    497 238 236     1.658227952708   162.42685069   262.23018979
 Q    419 126 125     4.106623163517    65.17167625   112.76124908
 Q    500 419 126     3.021198733167    79.30100989    85.23265198
 Q    500 419 126     1.625054603660    75.25924568    62.14812157
 Q    329  40  38     4.224457306860    56.96127205   177.70057000
 Q    503 329  40     2.912508793352   106.05912803   306.89784442
 Q    503 329  40     1.628676450041    87.32854211   326.18641823
 Q    263 184 182     4.278007749793   110.50701642   219.04766263
 Q    506 263 184     2.851483400359   165.02734510   282.62122340
 Q    506 263 184     1.545190592197   166.76273234    71.47379904
 Q     92  29  14     3.721849083009    99.92427365    92.50285974
 Q    509  92  29     2.939116516796   142.96600523   237.90659782
 Q    509  92  29     1.577100718357   165.31507683   244.74635224
 Q    495 494 333     5.371677418802   169.77938431   134.99010862
 Q    512 495 496     2.823291319850    56.04414852   146.48523280
 Q    513 512 495     1.586807434331    27.27009952    38.81348469
 Q    464 439 438     4.928998434811    94.80222593   296.73614745
 Q    515 464 439     2.898497402538    65.95332646   199.30786799
 Q    515 464 439     1.570406760417    53.69770102   222.41973309
 Q    202 201 200     3.987098235086    97.05856483   213.89735166
 Q    518 202 201     2.948517831836   130.99626680    41.52604325
 Q    518 202 201     1.613476459027   154.06311220    25.83619265
 Q    244 243 242     3.563173711891   122.84659206   140.34077284
 Q    521 244 243     3.048614998294   149.98328156   248.61636544
 Q    522 521 244     1.635350260516    22.83285924   231.91689795
 Q     91  89  21     3.667724271566   152.91856537    24.32882598
 Q    524  91  89     2.808389903931    89.82321029   188.86066520
 Q    524  91  89     1.527525377964    71.43491395   207.12223442
 Q    409 408 407     4.186713731714   118.14331112   111.33422182
 Q    527 409 408     2.974803494788   110.39649690   280.04177031
 Q    528 527 409     1.582074385493    25.47280192   174.76474860
 Q     77  19  17     3.689566268681   142.48475002   304.76549251
 Q    530  77  19     2.979002062206   136.64627780    93.27015532
 Q    530  77  19     1.618338335832   152.93972705    63.78533507
 Q    514 513 512     4.156581396423    82.83090057   117.62780139
 Q    533 514 513     2.694434052426   118.11252036   292.71499858
 Q    533 514 513     1.498017743151   146.06241601   295.86950733
 Q    442 441 440     4.078219891652   109.56693038   157.17357576
 Q    536 442 441     3.105481889212   127.46982653    72.43199968
 Q    536 442 441     1.644604671613   142.19284316    49.94033329
 Q    159 158 160     5.048823435803   140.07595256   174.99462755
 Q    539 159 158     2.891342739996    52.69599957   247.21437629
 Q    540 539 159     1.550151458767    25.99690500    46.30926368
 Q    433 432 431     4.450896799258    86.97231268   132.10444438
 Q    542 433 432     2.665384856812   175.53613363   238.42922215
 Q    543 542 433     1.501945962023    28.72186252   232.94753533
 Q    208 207 206     4.394618968237    88.60744166   164.26506607
 Q    545 208 207     3.032877984612   159.66471779   226.80034131
 Q    546 545 208     1.634367313732    22.73571815   120.81730066
 Q    416 351 350     4.975832281724    89.94871952   226.59053601
 Q    548 416 351     2.876669706956   122.22167503    41.48044629
 Q    549 548 416     1.561627418346    25.00069399   136.11211705
 Q    480 479 481     4.466514731559   104.02307429   239.74370686
 Q    551 480 479     2.992815544755    68.08174393    61.85978501
 Q    551 480 479     1.633820976657    85.46713494    81.01470439
 Q    328 326 163     3.936939524196   104.39240196   195.87746601
 Q    554 328 326     2.837736996633   131.66668034   282.31730425
 Q    555 554 328     1.571429715748    25.65807295   204.12042010
 Q    553 551 480     3.840237825630   102.88179412   205.42649592
 Q    557 553 551     3.070906720420   152.03593452   325.52635092
 Q    557 553 551     1.618007308316   158.35711781   271.48557666
 Q    316 314 298     4.167221054090    79.27444528   237.39997617
 Q    560 316 314     2.773458799239   145.77434289   120.58118151
 Q    560 316 314     1.531611082272   145.01845206    72.80163369
 Q    367 366 365     3.387884232152   123.36414200   160.66157595
 Q    563 367 366     2.917409122877   134.02168927     5.41396556
 Q    564 563 367     1.596119566949    25.43226198   156.59260800
 Q    380 182 135     3.954678060188   103.62774232    50.46256506
 Q    566 380 182     3.000680413022    76.82151369   191.59487633
 Q    566 380 182     1.623405638645    60.49550261   173.93004811
 Q    206  51  50     4.375154737335    92.57993598   305.68208044
 Q    569 206  51     3.017295603219    69.48030164   212.25091345
 Q    569 206  51     1.620653635244    53.92115571   232.54754561
 Q    482 365 357     4.537113993777   148.37372540   236.89049925
 Q    572 482 365     2.612542108610    74.56522470   158.06212426
 Q    572 482 365     1.500518708648    61.17375862   187.23731899
 Q    162 161  65     4.057810119833   104.37572742   193.78624147
 Q    575 162 161     2.867717780556    80.95293823   175.41716196
 Q    575 162 161     1.577779868917    78.76514526   201.90206427
 Q     77  19  17     3.860132800818    93.64890059    69.87218708
 Q    578  77  19     2.947488183927   126.87332402   127.57664239
 Q    578  77  19     1.609043823017   145.25095050   105.21408491
 Q    199 197 109     3.987456481031   127.55427474   355.24715363
 Q    581 199 197     2.995677885931   132.78327424   222.35979146
 Q    582 581 199     1.617013819171    22.78717166   253.11576629
 Q    301 299 296     3.958919874086   125.01086225   211.90969007
 Q    584 301 299     2.810042458957   134.12210396    83.97521480
 Q    585 584 301     1.565966232140    26.20456409   152.44819413
 Q    170  39  38     4.561448170694    99.18594349    10.68597485
 Q    587 170  39     2.834211230455    60.98600425    63.43101212
 Q    588 587 170     1.560369194256    26.43657669    48.00204254
 Q    192 191  81     4.784031218083   129.81703508   100.71450807
 Q    590 192 191     2.911711710839    63.33562436   157.49537499
 Q    591 590 192     1.571997736629    23.72761372   314.73320215
 Q    577 575 162     3.775008799355   119.56684806   120.28151928
 Q    593 577 575     2.881135239783   152.47765434    26.68316723
 Q    593 577 575     1.576194729072   176.91710067    29.21060165
 Q    423 422 407     4.408330508061    96.48426417   266.48078648
 Q    596 423 422     2.855112915231   105.10921454   282.26649190
 Q    596 423 422     1.594776596945   131.75345868   281.69674818
 Q    406 404  53     4.131288830104    94.83016906   258.35182177
 Q    599 406 404     2.816833153589   149.44391076   130.04242811
 Q    599 406 404     1.536848170515   169.75505350    80.09345290
 Q    486 485 252     4.844964463470   166.00004408   355.55774062
 Q    602 486 487     2.944457720885    69.21060963   195.00997502
 Q    603 602 486     1.593880654966    24.26517248     8.76508659
 Q    557 553 551     3.749666194692    77.53128621   310.53376546
 Q    605 557 553     3.016762966962   127.46038289   151.57768311
 Q    606 605 557     1.591638593574    23.18426626   220.55885968
 Q    319 317  93     3.332889790756    96.34796942   239.39983962
 Q    608 319 317     2.859986724556   156.50801028   235.59975497
 Q    608 319 317     1.574040914563   169.94608873   145.94207754

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final073.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2612
Number of shells                            ...   1044
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    215820
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    256471
          la=0 lb=0:  56802 shell pairs
          la=1 lb=0:  62035 shell pairs
          la=1 lb=1:  16932 shell pairs
          la=2 lb=0:  32304 shell pairs
          la=2 lb=1:  18295 shell pairs
          la=2 lb=2:   4852 shell pairs
          la=3 lb=0:  12628 shell pairs
          la=3 lb=1:   7366 shell pairs
          la=3 lb=2:   3806 shell pairs
          la=3 lb=3:    800 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4566.599533925771 Eh

SHARK setup successfully completed in   7.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 305.2 MB


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

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


General Settings:
 Integral files         IntName         .... final073.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4566.5995339258 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   500
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.130e-06
Time for diagonalization                   ...    0.942 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.113 sec
Total time needed                          ...    2.093 sec

Time for model grid setup =    1.778 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.960869680
     EX              =   -277.245072369
     EC              =    -10.913798725
     EX+EC           =   -288.158871094
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.4 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   413946
Total number of batches                      ...     6650
Average number of points per batch           ...       62
Average number of grid points per atom       ...      679
Time for grid setup =    6.143 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                  ...    52713
Total number of batches                      ...     1054
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   115179
Total number of batches                      ...     1985
Average number of points per batch           ...       58
Average number of grid points per atom       ...      189
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                  ...   246184
Total number of batches                      ...     4015
Average number of points per batch           ...       61
Average number of grid points per atom       ...      404
UseSFitting                                  ... on

Time for X-Grid setup             =   11.284 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.196 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2535.9933823468   0.000000000000 1.60262690  0.00139396  0.3920579 0.7000
  1  -2537.4364173010  -1.443034954219 1.13358067  0.00100073  0.1555649 0.7000
                               ***Turning on DIIS***
  2  -2537.8960127011  -0.459595400122 0.49377911  0.00067778  0.0346552 0.0000
  3  -2538.7251558302  -0.829143129102 1.08924874  0.00091114  0.0907858 0.0000
  4  -2538.8814575841  -0.156301753896 0.24572645  0.00022396  0.0166228 0.0000
  5  -2538.8866305035  -0.005172919428 0.06214197  0.00005779  0.0051912 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  -2538.88697124  -0.0003407400  0.000193  0.000193  0.010015  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2538.88705965  -0.0000884056  0.000094  0.000299  0.007542  0.000034
  8  -2538.88706240  -0.0000027461  0.000096  0.000098  0.003322  0.000008
  9  -2538.88706733  -0.0000049360  0.000016  0.000051  0.004958  0.000009
 10  -2538.88706747  -0.0000001389  0.000012  0.000012  0.003093  0.000003
 11  -2538.88706758  -0.0000001081  0.000004  0.000015  0.005832  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.364461969 Eh
New exchange energy                            =    -56.364217552 Eh
Exchange energy change after final integration =      0.000244417 Eh
Total energy after final integration           =  -2538.886823173 Eh
Final COS-X integration done in                =    70.329 sec

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

Total Energy       :        -2538.88682317 Eh          -69086.62275 eV

Components:
Nuclear Repulsion  :         4566.59953393 Eh          124263.49075 eV
Electronic Energy  :        -7105.48635710 Eh         -193350.11351 eV
One Electron Energy:       -12706.96942091 Eh         -345774.21676 eV
Two Electron Energy:         5601.48306381 Eh          152424.10326 eV
Max COSX asymmetry :            0.00001707 Eh               0.00046 eV

Virial components:
Potential Energy   :        -4898.79504082 Eh         -133302.99005 eV
Kinetic Energy     :         2359.90821765 Eh           64216.36730 eV
Virial Ratio       :            2.07584134


DFT components:
N(Alpha)           :      160.000211226244 electrons
N(Beta)            :      160.000211226244 electrons
N(Total)           :      320.000422452487 electrons
E(X)               :     -224.486861608482 Eh       
E(C)               :      -12.958407816244 Eh       
E(XC)              :     -237.445269424726 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.1134e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0077e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6172e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9813e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final073.orca.gbw) ****
             **** DENSITY final073.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final073.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final073.orca.gbw) ****
             **** DENSITY final073.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.169903      -521.6396 
   1   2.0000     -19.167767      -521.5815 
   2   2.0000     -19.162690      -521.4433 
   3   2.0000     -19.158216      -521.3216 
   4   2.0000     -19.155013      -521.2344 
   5   2.0000     -19.152800      -521.1742 
   6   2.0000     -19.147682      -521.0349 
   7   2.0000     -19.145386      -520.9724 
   8   2.0000     -19.140064      -520.8276 
   9   2.0000     -19.139205      -520.8042 
  10   2.0000     -19.137544      -520.7590 
  11   2.0000     -19.137248      -520.7510 
  12   2.0000     -19.133368      -520.6454 
  13   2.0000     -19.132858      -520.6315 
  14   2.0000     -19.132526      -520.6225 
  15   2.0000     -19.130346      -520.5632 
  16   2.0000     -19.129028      -520.5273 
  17   2.0000     -19.124357      -520.4002 
  18   2.0000     -19.122485      -520.3493 
  19   2.0000     -19.121959      -520.3349 
  20   2.0000     -19.121908      -520.3336 
  21   2.0000     -19.120144      -520.2856 
  22   2.0000     -19.115770      -520.1666 
  23   2.0000     -19.110804      -520.0314 
  24   2.0000     -19.105135      -519.8771 
  25   2.0000     -19.100143      -519.7413 
  26   2.0000     -19.096376      -519.6388 
  27   2.0000     -19.096234      -519.6350 
  28   2.0000     -19.093386      -519.5575 
  29   2.0000     -10.214928      -277.9623 
  30   2.0000     -10.210088      -277.8306 
  31   2.0000     -10.164547      -276.5914 
  32   2.0000     -10.161196      -276.5002 
  33   2.0000      -1.062731       -28.9184 
  34   2.0000      -1.058650       -28.8073 
  35   2.0000      -1.057114       -28.7655 
  36   2.0000      -1.048818       -28.5398 
  37   2.0000      -1.038935       -28.2709 
  38   2.0000      -1.035692       -28.1826 
  39   2.0000      -1.033969       -28.1357 
  40   2.0000      -1.032177       -28.0870 
  41   2.0000      -1.032005       -28.0823 
  42   2.0000      -1.025180       -27.8966 
  43   2.0000      -1.022627       -27.8271 
  44   2.0000      -1.018837       -27.7240 
  45   2.0000      -1.017009       -27.6742 
  46   2.0000      -1.013519       -27.5792 
  47   2.0000      -1.010808       -27.5055 
  48   2.0000      -1.010217       -27.4894 
  49   2.0000      -1.008149       -27.4331 
  50   2.0000      -1.006919       -27.3996 
  51   2.0000      -1.006431       -27.3864 
  52   2.0000      -1.003518       -27.3071 
  53   2.0000      -1.003311       -27.3015 
  54   2.0000      -0.999279       -27.1918 
  55   2.0000      -0.997267       -27.1370 
  56   2.0000      -0.994043       -27.0493 
  57   2.0000      -0.989281       -26.9197 
  58   2.0000      -0.983912       -26.7736 
  59   2.0000      -0.983084       -26.7511 
  60   2.0000      -0.973927       -26.5019 
  61   2.0000      -0.966202       -26.2917 
  62   2.0000      -0.792912       -21.5762 
  63   2.0000      -0.724963       -19.7272 
  64   2.0000      -0.637500       -17.3473 
  65   2.0000      -0.584259       -15.8985 
  66   2.0000      -0.577884       -15.7250 
  67   2.0000      -0.574081       -15.6216 
  68   2.0000      -0.562395       -15.3035 
  69   2.0000      -0.557092       -15.1592 
  70   2.0000      -0.554743       -15.0953 
  71   2.0000      -0.553777       -15.0690 
  72   2.0000      -0.552800       -15.0424 
  73   2.0000      -0.551978       -15.0201 
  74   2.0000      -0.547307       -14.8930 
  75   2.0000      -0.545003       -14.8303 
  76   2.0000      -0.538965       -14.6660 
  77   2.0000      -0.536165       -14.5898 
  78   2.0000      -0.533184       -14.5087 
  79   2.0000      -0.532048       -14.4778 
  80   2.0000      -0.530388       -14.4326 
  81   2.0000      -0.529790       -14.4163 
  82   2.0000      -0.526989       -14.3401 
  83   2.0000      -0.523793       -14.2531 
  84   2.0000      -0.523431       -14.2433 
  85   2.0000      -0.522345       -14.2137 
  86   2.0000      -0.519975       -14.1492 
  87   2.0000      -0.517433       -14.0801 
  88   2.0000      -0.515860       -14.0373 
  89   2.0000      -0.513872       -13.9832 
  90   2.0000      -0.510672       -13.8961 
  91   2.0000      -0.510644       -13.8953 
  92   2.0000      -0.495258       -13.4767 
  93   2.0000      -0.492859       -13.4114 
  94   2.0000      -0.488512       -13.2931 
  95   2.0000      -0.480702       -13.0806 
  96   2.0000      -0.461124       -12.5478 
  97   2.0000      -0.455547       -12.3961 
  98   2.0000      -0.448878       -12.2146 
  99   2.0000      -0.445150       -12.1131 
 100   2.0000      -0.443505       -12.0684 
 101   2.0000      -0.442114       -12.0305 
 102   2.0000      -0.435555       -11.8520 
 103   2.0000      -0.433432       -11.7943 
 104   2.0000      -0.426703       -11.6112 
 105   2.0000      -0.425005       -11.5650 
 106   2.0000      -0.421987       -11.4828 
 107   2.0000      -0.414749       -11.2859 
 108   2.0000      -0.411838       -11.2067 
 109   2.0000      -0.406313       -11.0563 
 110   2.0000      -0.405839       -11.0435 
 111   2.0000      -0.402507       -10.9528 
 112   2.0000      -0.400054       -10.8860 
 113   2.0000      -0.399028       -10.8581 
 114   2.0000      -0.393072       -10.6960 
 115   2.0000      -0.390702       -10.6315 
 116   2.0000      -0.389331       -10.5942 
 117   2.0000      -0.389273       -10.5927 
 118   2.0000      -0.386814       -10.5257 
 119   2.0000      -0.384641       -10.4666 
 120   2.0000      -0.379509       -10.3270 
 121   2.0000      -0.379296       -10.3212 
 122   2.0000      -0.376456       -10.2439 
 123   2.0000      -0.369867       -10.0646 
 124   2.0000      -0.367004        -9.9867 
 125   2.0000      -0.363244        -9.8844 
 126   2.0000      -0.360459        -9.8086 
 127   2.0000      -0.359995        -9.7960 
 128   2.0000      -0.359048        -9.7702 
 129   2.0000      -0.355603        -9.6765 
 130   2.0000      -0.351743        -9.5714 
 131   2.0000      -0.351444        -9.5633 
 132   2.0000      -0.349220        -9.5028 
 133   2.0000      -0.346018        -9.4156 
 134   2.0000      -0.344852        -9.3839 
 135   2.0000      -0.342805        -9.3282 
 136   2.0000      -0.340859        -9.2752 
 137   2.0000      -0.337262        -9.1774 
 138   2.0000      -0.336346        -9.1524 
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 1475   0.0000       3.746939       101.9594 
 1476   0.0000       3.750661       102.0607 
 1477   0.0000       3.751667       102.0880 
 1478   0.0000       3.754916       102.1765 
 1479   0.0000       3.757344       102.2425 
 1480   0.0000       3.760458       102.3273 
 1481   0.0000       3.763018       102.3969 
 1482   0.0000       3.765152       102.4550 
 1483   0.0000       3.767577       102.5210 
 1484   0.0000       3.771007       102.6143 
 1485   0.0000       3.771575       102.6298 
 1486   0.0000       3.774940       102.7213 
 1487   0.0000       3.777153       102.7816 
 1488   0.0000       3.779271       102.8392 
 1489   0.0000       3.784472       102.9807 
 1490   0.0000       3.786611       103.0389 
 1491   0.0000       3.790408       103.1422 
 1492   0.0000       3.792047       103.1868 
 1493   0.0000       3.796665       103.3125 
 1494   0.0000       3.799130       103.3796 
 1495   0.0000       3.801337       103.4396 
 1496   0.0000       3.802426       103.4693 
 1497   0.0000       3.807750       103.6141 
 1498   0.0000       3.810732       103.6953 
 1499   0.0000       3.814899       103.8087 
 1500   0.0000       3.817138       103.8696 
 1501   0.0000       3.817813       103.8880 
 1502   0.0000       3.823022       104.0297 
 1503   0.0000       3.825672       104.1018 
 1504   0.0000       3.831248       104.2536 
 1505   0.0000       3.832249       104.2808 
 1506   0.0000       3.839403       104.4755 
 1507   0.0000       3.842183       104.5511 
 1508   0.0000       3.844493       104.6140 
 1509   0.0000       3.849375       104.7468 
 1510   0.0000       3.850467       104.7765 
 1511   0.0000       3.854747       104.8930 
 1512   0.0000       3.857524       104.9686 
 1513   0.0000       3.859645       105.0263 
 1514   0.0000       3.862682       105.1089 
 1515   0.0000       3.865433       105.1838 
 1516   0.0000       3.870881       105.3320 
 1517   0.0000       3.873955       105.4157 
 1518   0.0000       3.876703       105.4905 
 1519   0.0000       3.881547       105.6223 
 1520   0.0000       3.883213       105.6676 
 1521   0.0000       3.886669       105.7616 
 1522   0.0000       3.887752       105.7911 
 1523   0.0000       3.890279       105.8599 
 1524   0.0000       3.893558       105.9491 
 1525   0.0000       3.895246       105.9950 
 1526   0.0000       3.900037       106.1254 
 1527   0.0000       3.901237       106.1581 
 1528   0.0000       3.906842       106.3106 
 1529   0.0000       3.908336       106.3512 
 1530   0.0000       3.909974       106.3958 
 1531   0.0000       3.910335       106.4056 
 1532   0.0000       3.913047       106.4794 
 1533   0.0000       3.916823       106.5822 
 1534   0.0000       3.917261       106.5941 
 1535   0.0000       3.919338       106.6506 
 1536   0.0000       3.922409       106.7342 
 1537   0.0000       3.924571       106.7930 
 1538   0.0000       3.926484       106.8451 
 1539   0.0000       3.929602       106.9299 
 1540   0.0000       3.929904       106.9381 
 1541   0.0000       3.934170       107.0542 
 1542   0.0000       3.935099       107.0795 
 1543   0.0000       3.938407       107.1695 
 1544   0.0000       3.940265       107.2201 
 1545   0.0000       3.943400       107.3054 
 1546   0.0000       3.945651       107.3666 
 1547   0.0000       3.946965       107.4024 
 1548   0.0000       3.950090       107.4874 
 1549   0.0000       3.951808       107.5342 
 1550   0.0000       3.957642       107.6929 
 1551   0.0000       3.959732       107.7498 
 1552   0.0000       3.961549       107.7992 
 1553   0.0000       3.963146       107.8427 
 1554   0.0000       3.964815       107.8881 
 1555   0.0000       3.965694       107.9120 
 1556   0.0000       3.971788       108.0778 
 1557   0.0000       3.974212       108.1438 
 1558   0.0000       3.975916       108.1902 
 1559   0.0000       3.979898       108.2985 
 1560   0.0000       3.980531       108.3157 
 1561   0.0000       3.985442       108.4494 
 1562   0.0000       3.985824       108.4598 
 1563   0.0000       3.990526       108.5877 
 1564   0.0000       3.990882       108.5974 
 1565   0.0000       3.993818       108.6773 
 1566   0.0000       3.995537       108.7241 
 1567   0.0000       3.999180       108.8232 
 1568   0.0000       4.003755       108.9477 
 1569   0.0000       4.004392       108.9650 
 1570   0.0000       4.006004       109.0089 
 1571   0.0000       4.009739       109.1105 
 1572   0.0000       4.011058       109.1464 
 1573   0.0000       4.012780       109.1933 
 1574   0.0000       4.015595       109.2699 
 1575   0.0000       4.018327       109.3442 
 1576   0.0000       4.019651       109.3803 
 1577   0.0000       4.020377       109.4000 
 1578   0.0000       4.026125       109.5564 
 1579   0.0000       4.026208       109.5587 
 1580   0.0000       4.028057       109.6090 
 1581   0.0000       4.031097       109.6917 
 1582   0.0000       4.033509       109.7574 
 1583   0.0000       4.035153       109.8021 
 1584   0.0000       4.035530       109.8123 
 1585   0.0000       4.037809       109.8744 
 1586   0.0000       4.040187       109.9391 
 1587   0.0000       4.042575       110.0041 
 1588   0.0000       4.044345       110.0522 
 1589   0.0000       4.047476       110.1374 
 1590   0.0000       4.048319       110.1604 
 1591   0.0000       4.055340       110.3514 
 1592   0.0000       4.056559       110.3846 
 1593   0.0000       4.057671       110.4148 
 1594   0.0000       4.057946       110.4223 
 1595   0.0000       4.060227       110.4844 
 1596   0.0000       4.061064       110.5072 
 1597   0.0000       4.062452       110.5449 
 1598   0.0000       4.063492       110.5732 
 1599   0.0000       4.067091       110.6712 
 1600   0.0000       4.067596       110.6849 
 1601   0.0000       4.072063       110.8065 
 1602   0.0000       4.074037       110.8602 
 1603   0.0000       4.075575       110.9020 
 1604   0.0000       4.076584       110.9295 
 1605   0.0000       4.079742       111.0154 
 1606   0.0000       4.081431       111.0614 
 1607   0.0000       4.083359       111.1138 
 1608   0.0000       4.083634       111.1213 
 1609   0.0000       4.086179       111.1906 
 1610   0.0000       4.086770       111.2067 
 1611   0.0000       4.088597       111.2564 
 1612   0.0000       4.090999       111.3217 
 1613   0.0000       4.095017       111.4311 
 1614   0.0000       4.098762       111.5330 
 1615   0.0000       4.099113       111.5425 
 1616   0.0000       4.102441       111.6331 
 1617   0.0000       4.103346       111.6577 
 1618   0.0000       4.107031       111.7580 
 1619   0.0000       4.108425       111.7959 
 1620   0.0000       4.109829       111.8341 
 1621   0.0000       4.116888       112.0262 
 1622   0.0000       4.119532       112.0982 
 1623   0.0000       4.120250       112.1177 
 1624   0.0000       4.122246       112.1720 
 1625   0.0000       4.124538       112.2344 
 1626   0.0000       4.127251       112.3082 
 1627   0.0000       4.129751       112.3762 
 1628   0.0000       4.138499       112.6143 
 1629   0.0000       4.141514       112.6963 
 1630   0.0000       4.142279       112.7171 
 1631   0.0000       4.144022       112.7646 
 1632   0.0000       4.144568       112.7794 
 1633   0.0000       4.146122       112.8217 
 1634   0.0000       4.149746       112.9203 
 1635   0.0000       4.152876       113.0055 
 1636   0.0000       4.157886       113.1418 
 1637   0.0000       4.160599       113.2156 
 1638   0.0000       4.163641       113.2984 
 1639   0.0000       4.166843       113.3856 
 1640   0.0000       4.170110       113.4744 
 1641   0.0000       4.171442       113.5107 
 1642   0.0000       4.173058       113.5547 
 1643   0.0000       4.179147       113.7204 
 1644   0.0000       4.179707       113.7356 
 1645   0.0000       4.182744       113.8183 
 1646   0.0000       4.183941       113.8508 
 1647   0.0000       4.189242       113.9951 
 1648   0.0000       4.191084       114.0452 
 1649   0.0000       4.193299       114.1055 
 1650   0.0000       4.199558       114.2758 
 1651   0.0000       4.201031       114.3159 
 1652   0.0000       4.202817       114.3645 
 1653   0.0000       4.206452       114.4634 
 1654   0.0000       4.208941       114.5311 
 1655   0.0000       4.210745       114.5802 
 1656   0.0000       4.215804       114.7178 
 1657   0.0000       4.218524       114.7919 
 1658   0.0000       4.219899       114.8293 
 1659   0.0000       4.220521       114.8462 
 1660   0.0000       4.221884       114.8833 
 1661   0.0000       4.226340       115.0046 
 1662   0.0000       4.229889       115.1011 
 1663   0.0000       4.232965       115.1848 
 1664   0.0000       4.239256       115.3560 
 1665   0.0000       4.241547       115.4184 
 1666   0.0000       4.243382       115.4683 
 1667   0.0000       4.245177       115.5171 
 1668   0.0000       4.246149       115.5436 
 1669   0.0000       4.247227       115.5729 
 1670   0.0000       4.250143       115.6523 
 1671   0.0000       4.255371       115.7945 
 1672   0.0000       4.255482       115.7975 
 1673   0.0000       4.261927       115.9729 
 1674   0.0000       4.263730       116.0220 
 1675   0.0000       4.269088       116.1678 
 1676   0.0000       4.273458       116.2867 
 1677   0.0000       4.275704       116.3478 
 1678   0.0000       4.279318       116.4462 
 1679   0.0000       4.283050       116.5477 
 1680   0.0000       4.285826       116.6233 
 1681   0.0000       4.289922       116.7347 
 1682   0.0000       4.291722       116.7837 
 1683   0.0000       4.294643       116.8632 
 1684   0.0000       4.297669       116.9455 
 1685   0.0000       4.304858       117.1411 
 1686   0.0000       4.305712       117.1644 
 1687   0.0000       4.311671       117.3265 
 1688   0.0000       4.315615       117.4339 
 1689   0.0000       4.318077       117.5009 
 1690   0.0000       4.319492       117.5393 
 1691   0.0000       4.321790       117.6019 
 1692   0.0000       4.324453       117.6743 
 1693   0.0000       4.328166       117.7754 
 1694   0.0000       4.330429       117.8370 
 1695   0.0000       4.333902       117.9315 
 1696   0.0000       4.339209       118.0759 
 1697   0.0000       4.344539       118.2209 
 1698   0.0000       4.352338       118.4331 
 1699   0.0000       4.354815       118.5005 
 1700   0.0000       4.361290       118.6767 
 1701   0.0000       4.363314       118.7318 
 1702   0.0000       4.370593       118.9299 
 1703   0.0000       4.375202       119.0553 
 1704   0.0000       4.380142       119.1897 
 1705   0.0000       4.382305       119.2486 
 1706   0.0000       4.389971       119.4572 
 1707   0.0000       4.394128       119.5703 
 1708   0.0000       4.394923       119.5919 
 1709   0.0000       4.400026       119.7308 
 1710   0.0000       4.405751       119.8866 
 1711   0.0000       4.411174       120.0342 
 1712   0.0000       4.415714       120.1577 
 1713   0.0000       4.419767       120.2680 
 1714   0.0000       4.423576       120.3716 
 1715   0.0000       4.426700       120.4566 
 1716   0.0000       4.435351       120.6920 
 1717   0.0000       4.444631       120.9446 
 1718   0.0000       4.446259       120.9888 
 1719   0.0000       4.452889       121.1693 
 1720   0.0000       4.457782       121.3024 
 1721   0.0000       4.460935       121.3882 
 1722   0.0000       4.466024       121.5267 
 1723   0.0000       4.469294       121.6157 
 1724   0.0000       4.475138       121.7747 
 1725   0.0000       4.479388       121.8903 
 1726   0.0000       4.481895       121.9586 
 1727   0.0000       4.486075       122.0723 
 1728   0.0000       4.493730       122.2806 
 1729   0.0000       4.496124       122.3457 
 1730   0.0000       4.504982       122.5868 
 1731   0.0000       4.514270       122.8395 
 1732   0.0000       4.516776       122.9077 
 1733   0.0000       4.521844       123.0456 
 1734   0.0000       4.527161       123.1903 
 1735   0.0000       4.536344       123.4402 
 1736   0.0000       4.543236       123.6277 
 1737   0.0000       4.548913       123.7822 
 1738   0.0000       4.563427       124.1772 
 1739   0.0000       4.568173       124.3063 
 1740   0.0000       4.571226       124.3894 
 1741   0.0000       4.577438       124.5584 
 1742   0.0000       4.578550       124.5887 
 1743   0.0000       4.592524       124.9689 
 1744   0.0000       4.598826       125.1404 
 1745   0.0000       4.602326       125.2356 
 1746   0.0000       4.604921       125.3063 
 1747   0.0000       4.609504       125.4310 
 1748   0.0000       4.622139       125.7748 
 1749   0.0000       4.624239       125.8319 
 1750   0.0000       4.628870       125.9580 
 1751   0.0000       4.630140       125.9925 
 1752   0.0000       4.638175       126.2112 
 1753   0.0000       4.642499       126.3288 
 1754   0.0000       4.651438       126.5721 
 1755   0.0000       4.660653       126.8228 
 1756   0.0000       4.669164       127.0544 
 1757   0.0000       4.670883       127.1012 
 1758   0.0000       4.672527       127.1459 
 1759   0.0000       4.675278       127.2208 
 1760   0.0000       4.682071       127.4056 
 1761   0.0000       4.684345       127.4675 
 1762   0.0000       4.690002       127.6215 
 1763   0.0000       4.693597       127.7193 
 1764   0.0000       4.696806       127.8066 
 1765   0.0000       4.698531       127.8535 
 1766   0.0000       4.702992       127.9749 
 1767   0.0000       4.705731       128.0495 
 1768   0.0000       4.706664       128.0748 
 1769   0.0000       4.709258       128.1454 
 1770   0.0000       4.716304       128.3372 
 1771   0.0000       4.718929       128.4086 
 1772   0.0000       4.719536       128.4251 
 1773   0.0000       4.722075       128.4942 
 1774   0.0000       4.725167       128.5783 
 1775   0.0000       4.734450       128.8309 
 1776   0.0000       4.735310       128.8543 
 1777   0.0000       4.743081       129.0658 
 1778   0.0000       4.747889       129.1966 
 1779   0.0000       4.751015       129.2817 
 1780   0.0000       4.752833       129.3312 
 1781   0.0000       4.756035       129.4183 
 1782   0.0000       4.758421       129.4832 
 1783   0.0000       4.759298       129.5071 
 1784   0.0000       4.765124       129.6656 
 1785   0.0000       4.766273       129.6969 
 1786   0.0000       4.767808       129.7386 
 1787   0.0000       4.770472       129.8111 
 1788   0.0000       4.772839       129.8756 
 1789   0.0000       4.774885       129.9312 
 1790   0.0000       4.776836       129.9843 
 1791   0.0000       4.778078       130.0181 
 1792   0.0000       4.782284       130.1326 
 1793   0.0000       4.784502       130.1929 
 1794   0.0000       4.787883       130.2849 
 1795   0.0000       4.788408       130.2992 
 1796   0.0000       4.795234       130.4850 
 1797   0.0000       4.796404       130.5168 
 1798   0.0000       4.797773       130.5540 
 1799   0.0000       4.800074       130.6167 
 1800   0.0000       4.801827       130.6643 
 1801   0.0000       4.804981       130.7502 
 1802   0.0000       4.809311       130.8680 
 1803   0.0000       4.812475       130.9541 
 1804   0.0000       4.814976       131.0222 
 1805   0.0000       4.815368       131.0328 
 1806   0.0000       4.818182       131.1094 
 1807   0.0000       4.821546       131.2009 
 1808   0.0000       4.825256       131.3019 
 1809   0.0000       4.826537       131.3367 
 1810   0.0000       4.831416       131.4695 
 1811   0.0000       4.833795       131.5343 
 1812   0.0000       4.837286       131.6292 
 1813   0.0000       4.839930       131.7012 
 1814   0.0000       4.841879       131.7542 
 1815   0.0000       4.844985       131.8387 
 1816   0.0000       4.849253       131.9549 
 1817   0.0000       4.849826       131.9705 
 1818   0.0000       4.851621       132.0193 
 1819   0.0000       4.854081       132.0863 
 1820   0.0000       4.855805       132.1332 
 1821   0.0000       4.859855       132.2434 
 1822   0.0000       4.860732       132.2672 
 1823   0.0000       4.865351       132.3929 
 1824   0.0000       4.868681       132.4835 
 1825   0.0000       4.869982       132.5189 
 1826   0.0000       4.874846       132.6513 
 1827   0.0000       4.875540       132.6702 
 1828   0.0000       4.884806       132.9223 
 1829   0.0000       4.887398       132.9928 
 1830   0.0000       4.891472       133.1037 
 1831   0.0000       4.895269       133.2070 
 1832   0.0000       4.896227       133.2331 
 1833   0.0000       4.898996       133.3085 
 1834   0.0000       4.901920       133.3880 
 1835   0.0000       4.906670       133.5173 
 1836   0.0000       4.908618       133.5703 
 1837   0.0000       4.910622       133.6248 
 1838   0.0000       4.914978       133.7434 
 1839   0.0000       4.921444       133.9193 
 1840   0.0000       4.925587       134.0320 
 1841   0.0000       4.925957       134.0421 
 1842   0.0000       4.927378       134.0808 
 1843   0.0000       4.930460       134.1646 
 1844   0.0000       4.936292       134.3233 
 1845   0.0000       4.947972       134.6412 
 1846   0.0000       4.949923       134.6943 
 1847   0.0000       4.951215       134.7294 
 1848   0.0000       4.960459       134.9809 
 1849   0.0000       4.965437       135.1164 
 1850   0.0000       4.968161       135.1905 
 1851   0.0000       4.969987       135.2402 
 1852   0.0000       4.973232       135.3285 
 1853   0.0000       4.978686       135.4769 
 1854   0.0000       4.983162       135.5987 
 1855   0.0000       4.991033       135.8129 
 1856   0.0000       4.994521       135.9078 
 1857   0.0000       4.995595       135.9371 
 1858   0.0000       4.999404       136.0407 
 1859   0.0000       5.003100       136.1413 
 1860   0.0000       5.004313       136.1743 
 1861   0.0000       5.010123       136.3324 
 1862   0.0000       5.012052       136.3849 
 1863   0.0000       5.016717       136.5118 
 1864   0.0000       5.021192       136.6336 
 1865   0.0000       5.027691       136.8104 
 1866   0.0000       5.028670       136.8371 
 1867   0.0000       5.030092       136.8758 
 1868   0.0000       5.040279       137.1530 
 1869   0.0000       5.047381       137.3462 
 1870   0.0000       5.050422       137.4290 
 1871   0.0000       5.053813       137.5212 
 1872   0.0000       5.057500       137.6216 
 1873   0.0000       5.063049       137.7726 
 1874   0.0000       5.069501       137.9481 
 1875   0.0000       5.076199       138.1304 
 1876   0.0000       5.076893       138.1493 
 1877   0.0000       5.078402       138.1903 
 1878   0.0000       5.081421       138.2725 
 1879   0.0000       5.090359       138.5157 
 1880   0.0000       5.093068       138.5894 
 1881   0.0000       5.094096       138.6174 
 1882   0.0000       5.097579       138.7122 
 1883   0.0000       5.104230       138.8932 
 1884   0.0000       5.108828       139.0183 
 1885   0.0000       5.115863       139.2097 
 1886   0.0000       5.116799       139.2352 
 1887   0.0000       5.121821       139.3718 
 1888   0.0000       5.127825       139.5352 
 1889   0.0000       5.132182       139.6538 
 1890   0.0000       5.138107       139.8150 
 1891   0.0000       5.142129       139.9244 
 1892   0.0000       5.144893       139.9997 
 1893   0.0000       5.149566       140.1268 
 1894   0.0000       5.155420       140.2861 
 1895   0.0000       5.161474       140.4509 
 1896   0.0000       5.164791       140.5411 
 1897   0.0000       5.177553       140.8884 
 1898   0.0000       5.179582       140.9436 
 1899   0.0000       5.187369       141.1555 
 1900   0.0000       5.191660       141.2723 
 1901   0.0000       5.195586       141.3791 
 1902   0.0000       5.197893       141.4419 
 1903   0.0000       5.205824       141.6577 
 1904   0.0000       5.211869       141.8222 
 1905   0.0000       5.212642       141.8432 
 1906   0.0000       5.216906       141.9592 
 1907   0.0000       5.218667       142.0071 
 1908   0.0000       5.222159       142.1022 
 1909   0.0000       5.233998       142.4243 
 1910   0.0000       5.237898       142.5305 
 1911   0.0000       5.243361       142.6791 
 1912   0.0000       5.246803       142.7728 
 1913   0.0000       5.255698       143.0148 
 1914   0.0000       5.265039       143.2690 
 1915   0.0000       5.268739       143.3697 
 1916   0.0000       5.270960       143.4301 
 1917   0.0000       5.274199       143.5183 
 1918   0.0000       5.274639       143.5302 
 1919   0.0000       5.287698       143.8856 
 1920   0.0000       5.293124       144.0332 
 1921   0.0000       5.302266       144.2820 
 1922   0.0000       5.306518       144.3977 
 1923   0.0000       5.307191       144.4160 
 1924   0.0000       5.311732       144.5396 
 1925   0.0000       5.316648       144.6734 
 1926   0.0000       5.320231       144.7709 
 1927   0.0000       5.323986       144.8730 
 1928   0.0000       5.331526       145.0782 
 1929   0.0000       5.336014       145.2003 
 1930   0.0000       5.347794       145.5209 
 1931   0.0000       5.361200       145.8857 
 1932   0.0000       5.368692       146.0895 
 1933   0.0000       5.371515       146.1664 
 1934   0.0000       5.374673       146.2523 
 1935   0.0000       5.387655       146.6056 
 1936   0.0000       5.398115       146.8902 
 1937   0.0000       5.408012       147.1595 
 1938   0.0000       5.412322       147.2768 
 1939   0.0000       5.414018       147.3229 
 1940   0.0000       5.417027       147.4048 
 1941   0.0000       5.424606       147.6110 
 1942   0.0000       5.441938       148.0827 
 1943   0.0000       5.447667       148.2386 
 1944   0.0000       5.452895       148.3808 
 1945   0.0000       5.462691       148.6474 
 1946   0.0000       5.475860       149.0057 
 1947   0.0000       5.485537       149.2691 
 1948   0.0000       5.492269       149.4522 
 1949   0.0000       5.509162       149.9119 
 1950   0.0000       5.522058       150.2628 
 1951   0.0000       5.528577       150.4402 
 1952   0.0000       5.546865       150.9379 
 1953   0.0000       5.564850       151.4273 
 1954   0.0000       5.565236       151.4378 
 1955   0.0000       5.574984       151.7030 
 1956   0.0000       5.609146       152.6326 
 1957   0.0000       5.622106       152.9853 
 1958   0.0000       5.631244       153.2339 
 1959   0.0000       5.641920       153.5244 
 1960   0.0000       5.656284       153.9153 
 1961   0.0000       5.662168       154.0754 
 1962   0.0000       5.671615       154.3325 
 1963   0.0000       5.674068       154.3992 
 1964   0.0000       5.695511       154.9827 
 1965   0.0000       5.703515       155.2005 
 1966   0.0000       5.706467       155.2809 
 1967   0.0000       5.711025       155.4049 
 1968   0.0000       5.721273       155.6837 
 1969   0.0000       5.727204       155.8451 
 1970   0.0000       5.735284       156.0650 
 1971   0.0000       5.744990       156.3291 
 1972   0.0000       5.750966       156.4918 
 1973   0.0000       5.761608       156.7813 
 1974   0.0000       5.764004       156.8465 
 1975   0.0000       5.776397       157.1837 
 1976   0.0000       5.779919       157.2796 
 1977   0.0000       5.790764       157.5747 
 1978   0.0000       5.797048       157.7457 
 1979   0.0000       5.810293       158.1061 
 1980   0.0000       5.820368       158.3803 
 1981   0.0000       5.825505       158.5200 
 1982   0.0000       5.832783       158.7181 
 1983   0.0000       5.839837       158.9100 
 1984   0.0000       5.847545       159.1198 
 1985   0.0000       5.854283       159.3031 
 1986   0.0000       5.887109       160.1964 
 1987   0.0000       5.898788       160.5142 
 1988   0.0000       5.914580       160.9439 
 1989   0.0000       5.927850       161.3050 
 1990   0.0000       5.940102       161.6384 
 1991   0.0000       5.955758       162.0644 
 1992   0.0000       5.959509       162.1665 
 1993   0.0000       5.967863       162.3938 
 1994   0.0000       5.976428       162.6269 
 1995   0.0000       5.982777       162.7996 
 1996   0.0000       5.988152       162.9459 
 1997   0.0000       5.994693       163.1239 
 1998   0.0000       5.997585       163.2026 
 1999   0.0000       6.002474       163.3356 
 2000   0.0000       6.006023       163.4322 
 2001   0.0000       6.007213       163.4646 
 2002   0.0000       6.009094       163.5158 
 2003   0.0000       6.014838       163.6721 
 2004   0.0000       6.017248       163.7377 
 2005   0.0000       6.024006       163.9215 
 2006   0.0000       6.028070       164.0321 
 2007   0.0000       6.028909       164.0550 
 2008   0.0000       6.031558       164.1270 
 2009   0.0000       6.035615       164.2374 
 2010   0.0000       6.037594       164.2913 
 2011   0.0000       6.044833       164.4883 
 2012   0.0000       6.047599       164.5635 
 2013   0.0000       6.049471       164.6145 
 2014   0.0000       6.050592       164.6450 
 2015   0.0000       6.055263       164.7721 
 2016   0.0000       6.066473       165.0771 
 2017   0.0000       6.069540       165.1606 
 2018   0.0000       6.073411       165.2659 
 2019   0.0000       6.076424       165.3479 
 2020   0.0000       6.080905       165.4698 
 2021   0.0000       6.087706       165.6549 
 2022   0.0000       6.093784       165.8203 
 2023   0.0000       6.095505       165.8671 
 2024   0.0000       6.101212       166.0224 
 2025   0.0000       6.103245       166.0777 
 2026   0.0000       6.110504       166.2753 
 2027   0.0000       6.113443       166.3552 
 2028   0.0000       6.116218       166.4308 
 2029   0.0000       6.119748       166.5268 
 2030   0.0000       6.120288       166.5415 
 2031   0.0000       6.123967       166.6416 
 2032   0.0000       6.129054       166.7800 
 2033   0.0000       6.139268       167.0580 
 2034   0.0000       6.142041       167.1334 
 2035   0.0000       6.151330       167.3862 
 2036   0.0000       6.153604       167.4481 
 2037   0.0000       6.158441       167.5797 
 2038   0.0000       6.164748       167.7513 
 2039   0.0000       6.173882       167.9999 
 2040   0.0000       6.183530       168.2624 
 2041   0.0000       6.187702       168.3759 
 2042   0.0000       6.194674       168.5656 
 2043   0.0000       6.199955       168.7093 
 2044   0.0000       6.203930       168.8175 
 2045   0.0000       6.214125       169.0949 
 2046   0.0000       6.233025       169.6092 
 2047   0.0000       6.244740       169.9280 
 2048   0.0000       6.246399       169.9732 
 2049   0.0000       6.254455       170.1924 
 2050   0.0000       6.258502       170.3025 
 2051   0.0000       6.274185       170.7292 
 2052   0.0000       6.278283       170.8408 
 2053   0.0000       6.284719       171.0159 
 2054   0.0000       6.289710       171.1517 
 2055   0.0000       6.298648       171.3949 
 2056   0.0000       6.304827       171.5631 
 2057   0.0000       6.305205       171.5733 
 2058   0.0000       6.316210       171.8728 
 2059   0.0000       6.321763       172.0239 
 2060   0.0000       6.325082       172.1142 
 2061   0.0000       6.334874       172.3807 
 2062   0.0000       6.340794       172.5418 
 2063   0.0000       6.353141       172.8778 
 2064   0.0000       6.358946       173.0357 
 2065   0.0000       6.361790       173.1131 
 2066   0.0000       6.371017       173.3642 
 2067   0.0000       6.371687       173.3824 
 2068   0.0000       6.378655       173.5720 
 2069   0.0000       6.381747       173.6562 
 2070   0.0000       6.387412       173.8103 
 2071   0.0000       6.392711       173.9545 
 2072   0.0000       6.401573       174.1957 
 2073   0.0000       6.411295       174.4602 
 2074   0.0000       6.415848       174.5841 
 2075   0.0000       6.425679       174.8516 
 2076   0.0000       6.431139       175.0002 
 2077   0.0000       6.453325       175.6039 
 2078   0.0000       6.455831       175.6721 
 2079   0.0000       6.463059       175.8688 
 2080   0.0000       6.479768       176.3234 
 2081   0.0000       6.484807       176.4606 
 2082   0.0000       6.491788       176.6505 
 2083   0.0000       6.492534       176.6708 
 2084   0.0000       6.500887       176.8981 
 2085   0.0000       6.511028       177.1741 
 2086   0.0000       6.515524       177.2964 
 2087   0.0000       6.520123       177.4216 
 2088   0.0000       6.533359       177.7817 
 2089   0.0000       6.538658       177.9259 
 2090   0.0000       6.543081       178.0463 
 2091   0.0000       6.551194       178.2671 
 2092   0.0000       6.553419       178.3276 
 2093   0.0000       6.556913       178.4227 
 2094   0.0000       6.557890       178.4492 
 2095   0.0000       6.566103       178.6727 
 2096   0.0000       6.571876       178.8298 
 2097   0.0000       6.582937       179.1308 
 2098   0.0000       6.583877       179.1564 
 2099   0.0000       6.586409       179.2253 
 2100   0.0000       6.590770       179.3440 
 2101   0.0000       6.592066       179.3792 
 2102   0.0000       6.593658       179.4226 
 2103   0.0000       6.595084       179.4614 
 2104   0.0000       6.598157       179.5450 
 2105   0.0000       6.599689       179.5867 
 2106   0.0000       6.600718       179.6147 
 2107   0.0000       6.603171       179.6814 
 2108   0.0000       6.604359       179.7137 
 2109   0.0000       6.605307       179.7395 
 2110   0.0000       6.607921       179.8107 
 2111   0.0000       6.608982       179.8395 
 2112   0.0000       6.609945       179.8657 
 2113   0.0000       6.613821       179.9712 
 2114   0.0000       6.614478       179.9891 
 2115   0.0000       6.618317       180.0936 
 2116   0.0000       6.620315       180.1479 
 2117   0.0000       6.625215       180.2813 
 2118   0.0000       6.627371       180.3399 
 2119   0.0000       6.629985       180.4111 
 2120   0.0000       6.631227       180.4449 
 2121   0.0000       6.634083       180.5226 
 2122   0.0000       6.635825       180.5700 
 2123   0.0000       6.639049       180.6577 
 2124   0.0000       6.640060       180.6852 
 2125   0.0000       6.641895       180.7351 
 2126   0.0000       6.643554       180.7803 
 2127   0.0000       6.647560       180.8893 
 2128   0.0000       6.650176       180.9605 
 2129   0.0000       6.651230       180.9892 
 2130   0.0000       6.653608       181.0539 
 2131   0.0000       6.656835       181.1417 
 2132   0.0000       6.658673       181.1917 
 2133   0.0000       6.660098       181.2305 
 2134   0.0000       6.662710       181.3016 
 2135   0.0000       6.664228       181.3429 
 2136   0.0000       6.666954       181.4170 
 2137   0.0000       6.667981       181.4450 
 2138   0.0000       6.674345       181.6182 
 2139   0.0000       6.676519       181.6773 
 2140   0.0000       6.677289       181.6983 
 2141   0.0000       6.679882       181.7688 
 2142   0.0000       6.681536       181.8138 
 2143   0.0000       6.684473       181.8938 
 2144   0.0000       6.687802       181.9843 
 2145   0.0000       6.688560       182.0050 
 2146   0.0000       6.689632       182.0341 
 2147   0.0000       6.690515       182.0582 
 2148   0.0000       6.691523       182.0856 
 2149   0.0000       6.691686       182.0900 
 2150   0.0000       6.694707       182.1722 
 2151   0.0000       6.695629       182.1973 
 2152   0.0000       6.700185       182.3213 
 2153   0.0000       6.701165       182.3480 
 2154   0.0000       6.704679       182.4436 
 2155   0.0000       6.706965       182.5058 
 2156   0.0000       6.707788       182.5282 
 2157   0.0000       6.709878       182.5851 
 2158   0.0000       6.712417       182.6541 
 2159   0.0000       6.715434       182.7362 
 2160   0.0000       6.716076       182.7537 
 2161   0.0000       6.718581       182.8219 
 2162   0.0000       6.720874       182.8843 
 2163   0.0000       6.721868       182.9113 
 2164   0.0000       6.724971       182.9958 
 2165   0.0000       6.727580       183.0668 
 2166   0.0000       6.730287       183.1404 
 2167   0.0000       6.731275       183.1673 
 2168   0.0000       6.736072       183.2978 
 2169   0.0000       6.737372       183.3332 
 2170   0.0000       6.740416       183.4160 
 2171   0.0000       6.742514       183.4731 
 2172   0.0000       6.742831       183.4818 
 2173   0.0000       6.746024       183.5686 
 2174   0.0000       6.747590       183.6113 
 2175   0.0000       6.749927       183.6748 
 2176   0.0000       6.753711       183.7778 
 2177   0.0000       6.754349       183.7952 
 2178   0.0000       6.757130       183.8708 
 2179   0.0000       6.759688       183.9405 
 2180   0.0000       6.761867       183.9998 
 2181   0.0000       6.762911       184.0282 
 2182   0.0000       6.766285       184.1200 
 2183   0.0000       6.771124       184.2517 
 2184   0.0000       6.774995       184.3570 
 2185   0.0000       6.777567       184.4270 
 2186   0.0000       6.780307       184.5015 
 2187   0.0000       6.782823       184.5700 
 2188   0.0000       6.784249       184.6088 
 2189   0.0000       6.784496       184.6155 
 2190   0.0000       6.788931       184.7362 
 2191   0.0000       6.791261       184.7996 
 2192   0.0000       6.798835       185.0057 
 2193   0.0000       6.800224       185.0435 
 2194   0.0000       6.802049       185.0932 
 2195   0.0000       6.803335       185.1282 
 2196   0.0000       6.804892       185.1705 
 2197   0.0000       6.807076       185.2300 
 2198   0.0000       6.812191       185.3691 
 2199   0.0000       6.815638       185.4629 
 2200   0.0000       6.816333       185.4818 
 2201   0.0000       6.818560       185.5425 
 2202   0.0000       6.819807       185.5764 
 2203   0.0000       6.822767       185.6569 
 2204   0.0000       6.824390       185.7011 
 2205   0.0000       6.829912       185.8514 
 2206   0.0000       6.830169       185.8584 
 2207   0.0000       6.831868       185.9046 
 2208   0.0000       6.835909       186.0146 
 2209   0.0000       6.837182       186.0492 
 2210   0.0000       6.839449       186.1109 
 2211   0.0000       6.839818       186.1209 
 2212   0.0000       6.846277       186.2967 
 2213   0.0000       6.847333       186.3254 
 2214   0.0000       6.849197       186.3761 
 2215   0.0000       6.852624       186.4694 
 2216   0.0000       6.857601       186.6048 
 2217   0.0000       6.858595       186.6319 
 2218   0.0000       6.865207       186.8118 
 2219   0.0000       6.866936       186.8588 
 2220   0.0000       6.869397       186.9258 
 2221   0.0000       6.872990       187.0236 
 2222   0.0000       6.874271       187.0584 
 2223   0.0000       6.877827       187.1552 
 2224   0.0000       6.880028       187.2151 
 2225   0.0000       6.882233       187.2751 
 2226   0.0000       6.885522       187.3646 
 2227   0.0000       6.890262       187.4936 
 2228   0.0000       6.893348       187.5775 
 2229   0.0000       6.896206       187.6553 
 2230   0.0000       6.902723       187.8326 
 2231   0.0000       6.904946       187.8931 
 2232   0.0000       6.908147       187.9802 
 2233   0.0000       6.911037       188.0589 
 2234   0.0000       6.919216       188.2814 
 2235   0.0000       6.926300       188.4742 
 2236   0.0000       6.928043       188.5216 
 2237   0.0000       6.929556       188.5628 
 2238   0.0000       6.931827       188.6246 
 2239   0.0000       6.936740       188.7583 
 2240   0.0000       6.937931       188.7907 
 2241   0.0000       6.942986       188.9283 
 2242   0.0000       6.948296       189.0727 
 2243   0.0000       6.954595       189.2441 
 2244   0.0000       6.956774       189.3034 
 2245   0.0000       6.964424       189.5116 
 2246   0.0000       6.966036       189.5555 
 2247   0.0000       6.974902       189.7967 
 2248   0.0000       6.978334       189.8901 
 2249   0.0000       6.982925       190.0151 
 2250   0.0000       6.986513       190.1127 
 2251   0.0000       6.992721       190.2816 
 2252   0.0000       6.999551       190.4675 
 2253   0.0000       7.001966       190.5332 
 2254   0.0000       7.007450       190.6824 
 2255   0.0000       7.012073       190.8082 
 2256   0.0000       7.014246       190.8673 
 2257   0.0000       7.019246       191.0034 
 2258   0.0000       7.024953       191.1587 
 2259   0.0000       7.028241       191.2482 
 2260   0.0000       7.033214       191.3835 
 2261   0.0000       7.040324       191.5770 
 2262   0.0000       7.046372       191.7415 
 2263   0.0000       7.053060       191.9235 
 2264   0.0000       7.057976       192.0573 
 2265   0.0000       7.063384       192.2045 
 2266   0.0000       7.070204       192.3900 
 2267   0.0000       7.085073       192.7946 
 2268   0.0000       7.103062       193.2841 
 2269   0.0000       7.129498       194.0035 
 2270   0.0000       7.133166       194.1033 
 2271   0.0000       7.139644       194.2796 
 2272   0.0000       7.168138       195.0550 
 2273   0.0000       7.172445       195.1722 
 2274   0.0000       7.177514       195.3101 
 2275   0.0000       7.182033       195.4331 
 2276   0.0000       7.190897       195.6743 
 2277   0.0000       7.191533       195.6916 
 2278   0.0000       7.199328       195.9037 
 2279   0.0000       7.204348       196.0403 
 2280   0.0000       7.218926       196.4370 
 2281   0.0000       7.226746       196.6497 
 2282   0.0000       7.235100       196.8771 
 2283   0.0000       7.238050       196.9574 
 2284   0.0000       7.241534       197.0522 
 2285   0.0000       7.247741       197.2211 
 2286   0.0000       7.250069       197.2844 
 2287   0.0000       7.259406       197.5385 
 2288   0.0000       7.264264       197.6707 
 2289   0.0000       7.266134       197.7216 
 2290   0.0000       7.279532       198.0861 
 2291   0.0000       7.283626       198.1975 
 2292   0.0000       7.289786       198.3652 
 2293   0.0000       7.293435       198.4645 
 2294   0.0000       7.300241       198.6497 
 2295   0.0000       7.308275       198.8683 
 2296   0.0000       7.313075       198.9989 
 2297   0.0000       7.318928       199.1582 
 2298   0.0000       7.322950       199.2676 
 2299   0.0000       7.334133       199.5719 
 2300   0.0000       7.339423       199.7159 
 2301   0.0000       7.344243       199.8470 
 2302   0.0000       7.349986       200.0033 
 2303   0.0000       7.353495       200.0988 
 2304   0.0000       7.355630       200.1569 
 2305   0.0000       7.358470       200.2342 
 2306   0.0000       7.367017       200.4667 
 2307   0.0000       7.367974       200.4928 
 2308   0.0000       7.371160       200.5795 
 2309   0.0000       7.372008       200.6025 
 2310   0.0000       7.384835       200.9516 
 2311   0.0000       7.388477       201.0507 
 2312   0.0000       7.395433       201.2400 
 2313   0.0000       7.401754       201.4120 
 2314   0.0000       7.406711       201.5468 
 2315   0.0000       7.409443       201.6212 
 2316   0.0000       7.411152       201.6677 
 2317   0.0000       7.413014       201.7184 
 2318   0.0000       7.429975       202.1799 
 2319   0.0000       7.432226       202.2411 
 2320   0.0000       7.436246       202.3505 
 2321   0.0000       7.440101       202.4554 
 2322   0.0000       7.443282       202.5420 
 2323   0.0000       7.447358       202.6529 
 2324   0.0000       7.453329       202.8154 
 2325   0.0000       7.458435       202.9543 
 2326   0.0000       7.472942       203.3491 
 2327   0.0000       7.474290       203.3858 
 2328   0.0000       7.485964       203.7034 
 2329   0.0000       7.498279       204.0385 
 2330   0.0000       7.506237       204.2551 
 2331   0.0000       7.509151       204.3344 
 2332   0.0000       7.511815       204.4069 
 2333   0.0000       7.525788       204.7871 
 2334   0.0000       7.531002       204.9290 
 2335   0.0000       7.540690       205.1926 
 2336   0.0000       7.541425       205.2126 
 2337   0.0000       7.550488       205.4592 
 2338   0.0000       7.575899       206.1507 
 2339   0.0000       7.585792       206.4199 
 2340   0.0000       7.592787       206.6102 
 2341   0.0000       7.627763       207.5620 
 2342   0.0000       7.630291       207.6308 
 2343   0.0000       7.650491       208.1804 
 2344   0.0000       7.652601       208.2379 
 2345   0.0000       7.691513       209.2967 
 2346   0.0000       7.703050       209.6107 
 2347   0.0000       7.710448       209.8120 
 2348   0.0000       7.742351       210.6801 
 2349   0.0000       7.777306       211.6313 
 2350   0.0000       7.812922       212.6004 
 2351   0.0000       7.907846       215.1834 
 2352   0.0000       7.994002       217.5279 
 2353   0.0000       8.052550       219.1210 
 2354   0.0000       8.098004       220.3579 
 2355   0.0000       8.101835       220.4621 
 2356   0.0000       8.104911       220.5459 
 2357   0.0000       8.109177       220.6619 
 2358   0.0000       8.132021       221.2835 
 2359   0.0000       8.183849       222.6939 
 2360   0.0000       8.189205       222.8396 
 2361   0.0000       8.195269       223.0046 
 2362   0.0000       8.207149       223.3279 
 2363   0.0000       8.211544       223.4475 
 2364   0.0000       8.226404       223.8518 
 2365   0.0000       8.240725       224.2415 
 2366   0.0000       8.242802       224.2980 
 2367   0.0000       8.253014       224.5759 
 2368   0.0000       8.266480       224.9423 
 2369   0.0000       8.275376       225.1844 
 2370   0.0000       8.283412       225.4031 
 2371   0.0000       8.299788       225.8487 
 2372   0.0000       8.313690       226.2270 
 2373   0.0000       8.317622       226.3340 
 2374   0.0000       8.344075       227.0538 
 2375   0.0000       8.349314       227.1964 
 2376   0.0000       8.369659       227.7500 
 2377   0.0000       8.426798       229.3048 
 2378   0.0000       8.474654       230.6071 
 2379   0.0000       8.509969       231.5680 
 2380   0.0000       8.515781       231.7262 
 2381   0.0000      12.732892       346.4796 
 2382   0.0000      12.969910       352.9292 
 2383   0.0000      13.035828       354.7229 
 2384   0.0000      13.088448       356.1548 
 2385   0.0000      13.118871       356.9826 
 2386   0.0000      13.172964       358.4546 
 2387   0.0000      13.226988       359.9247 
 2388   0.0000      13.466309       366.4369 
 2389   0.0000      13.590069       369.8046 
 2390   0.0000      13.642680       371.2362 
 2391   0.0000      13.802063       375.5732 
 2392   0.0000      13.856404       377.0519 
 2393   0.0000      13.874496       377.5442 
 2394   0.0000      13.899100       378.2137 
 2395   0.0000      13.998374       380.9151 
 2396   0.0000      14.154661       385.1679 
 2397   0.0000      14.175681       385.7399 
 2398   0.0000      14.341442       390.2505 
 2399   0.0000      14.418824       392.3561 
 2400   0.0000      14.522653       395.1815 
 2401   0.0000      14.578075       396.6896 
 2402   0.0000      14.661134       398.9497 
 2403   0.0000      14.744579       401.2204 
 2404   0.0000      14.874974       404.7686 
 2405   0.0000      15.088256       410.5723 
 2406   0.0000      15.108277       411.1171 
 2407   0.0000      15.343457       417.5167 
 2408   0.0000      15.568301       423.6350 
 2409   0.0000      15.585159       424.0937 
 2410   0.0000      15.918723       433.1705 
 2411   0.0000      16.318625       444.0524 
 2412   0.0000      16.702655       454.5023 
 2413   0.0000      16.930765       460.7095 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.367004
   1 H :    0.166989
   2 H :    0.139874
   3 C :    0.014762
   4 H :    0.136546
   5 H :    0.140461
   6 C :   -0.403528
   7 H :    0.222353
   8 H :    0.163355
   9 C :   -0.036008
  10 H :    0.160044
  11 H :    0.275022
  12 O :   -0.669349
  13 H :    0.304398
  14 O :   -0.417096
  15 H :    0.176761
  16 O :   -0.510259
  17 H :    0.315337
  18 H :    0.210938
  19 O :   -0.516452
  20 H :    0.309155
  21 H :    0.210748
  22 O :   -0.581874
  23 H :    0.250604
  24 H :    0.311568
  25 O :   -0.526185
  26 H :    0.273203
  27 H :    0.210926
  28 O :   -0.625135
  29 H :    0.304182
  30 H :    0.317124
  31 O :   -0.654890
  32 H :    0.314652
  33 H :    0.330421
  34 O :   -0.594408
  35 H :    0.235590
  36 H :    0.361095
  37 O :   -0.560920
  38 H :    0.281427
  39 H :    0.308172
  40 O :   -0.584379
  41 H :    0.277823
  42 H :    0.270787
  43 O :   -0.594445
  44 H :    0.263041
  45 H :    0.334419
  46 O :   -0.441694
  47 H :    0.237347
  48 H :    0.241440
  49 O :   -0.617240
  50 H :    0.299809
  51 H :    0.333268
  52 O :   -0.569343
  53 H :    0.285944
  54 H :    0.290350
  55 O :   -0.548063
  56 H :    0.280357
  57 H :    0.280242
  58 O :   -0.730811
  59 H :    0.361047
  60 H :    0.342299
  61 O :   -0.484221
  62 H :    0.236749
  63 H :    0.241069
  64 O :   -0.532255
  65 H :    0.237676
  66 H :    0.273213
  67 O :   -0.580194
  68 H :    0.318392
  69 H :    0.256498
  70 O :   -0.530345
  71 H :    0.241443
  72 H :    0.249189
  73 O :   -0.487730
  74 H :    0.227704
  75 H :    0.281167
  76 O :   -0.545258
  77 H :    0.260271
  78 H :    0.289873
  79 O :   -0.538115
  80 H :    0.313013
  81 H :    0.275270
  82 O :   -0.659718
  83 H :    0.343504
  84 H :    0.324538
  85 O :   -0.603589
  86 H :    0.294398
  87 H :    0.306332
  88 O :   -0.613029
  89 H :    0.274315
  90 H :    0.323883
  91 O :   -0.578761
  92 H :    0.307342
  93 H :    0.263710
  94 O :   -0.528210
  95 H :    0.226638
  96 H :    0.320443
  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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.590291
   1 H :    0.140626
   2 H :    0.159587
   3 C :   -0.404873
   4 H :    0.206905
   5 H :    0.182593
   6 C :   -0.372710
   7 H :    0.142192
   8 H :    0.194101
   9 C :   -0.686703
  10 H :    0.173056
  11 H :    0.162901
  12 O :    0.257384
  13 H :   -0.065369
  14 O :    0.336988
  15 H :   -0.030535
  16 O :    0.332425
  17 H :   -0.165677
  18 H :   -0.125359
  19 O :    0.280088
  20 H :   -0.112069
  21 H :   -0.147003
  22 O :    0.246347
  23 H :   -0.191304
  24 H :   -0.072530
  25 O :    0.321855
  26 H :   -0.111481
  27 H :   -0.165629
  28 O :    0.311839
  29 H :   -0.171578
  30 H :   -0.123970
  31 O :    0.169300
  32 H :   -0.174277
  33 H :   -0.054009
  34 O :    0.162339
  35 H :   -0.159555
  36 H :   -0.013182
  37 O :    0.272360
  38 H :   -0.080769
  39 H :   -0.113413
  40 O :    0.233948
  41 H :   -0.139953
  42 H :   -0.130780
  43 O :    0.257529
  44 H :   -0.120212
  45 H :   -0.090199
  46 O :    0.282015
  47 H :   -0.152967
  48 H :   -0.060657
  49 O :    0.219612
  50 H :   -0.103108
  51 H :   -0.082193
  52 O :    0.177589
  53 H :   -0.077305
  54 H :   -0.027644
  55 O :    0.289430
  56 H :   -0.116277
  57 H :   -0.113738
  58 O :    0.127181
  59 H :   -0.097242
  60 H :   -0.102212
  61 O :    0.271759
  62 H :   -0.135592
  63 H :   -0.110021
  64 O :    0.299333
  65 H :   -0.237442
  66 H :   -0.184017
  67 O :    0.138398
  68 H :   -0.059420
  69 H :   -0.110926
  70 O :    0.236341
  71 H :   -0.178993
  72 H :   -0.115253
  73 O :    0.285084
  74 H :   -0.166799
  75 H :   -0.052167
  76 O :    0.218169
  77 H :   -0.118754
  78 H :   -0.102997
  79 O :    0.315845
  80 H :   -0.102953
  81 H :   -0.111388
  82 O :    0.176405
  83 H :   -0.036986
  84 H :   -0.116170
  85 O :    0.235026
  86 H :   -0.113252
  87 H :   -0.190273
  88 O :    0.240898
  89 H :   -0.200000
  90 H :   -0.050446
  91 O :    0.233051
  92 H :   -0.121168
  93 H :   -0.169102
  94 O :    0.322202
  95 H :   -0.206724
  96 H :   -0.075083
  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
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 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
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 135 Q :   -1.329000
 136 Q :    0.664500
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 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
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 168 Q :   -1.329000
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 171 Q :   -1.329000
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 195 Q :   -1.329000
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 200 Q :    0.664500
 201 Q :   -1.329000
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 207 Q :   -1.329000
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 210 Q :   -1.329000
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 415 Q :    0.664500
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 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
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 429 Q :   -1.329000
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 480 Q :   -1.329000
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 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
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 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
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 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
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 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.568192  s :     2.568192
      pz      :     0.863129  p :     2.500281
      px      :     0.893964
      py      :     0.743188
      dz2     :     0.131644  d :     1.033899
      dxz     :     0.195898
      dyz     :     0.247521
      dx2y2   :     0.230715
      dxy     :     0.228121
      f0      :     0.031932  f :     0.487920
      f+1     :     0.065788
      f-1     :     0.073031
      f+2     :     0.060765
      f-2     :     0.072863
      f+3     :     0.080159
      f-3     :     0.103382
  1 H s       :     0.670132  s :     0.670132
      pz      :     0.059184  p :     0.157539
      px      :     0.057821
      py      :     0.040534
      dz2     :     0.008708  d :     0.031703
      dxz     :     0.007755
      dyz     :     0.005825
      dx2y2   :     0.004788
      dxy     :     0.004628
  2 H s       :     0.671707  s :     0.671707
      pz      :     0.059202  p :     0.141077
      px      :     0.038158
      py      :     0.043718
      dz2     :     0.007337  d :     0.027629
      dxz     :     0.007130
      dyz     :     0.007961
      dx2y2   :     0.002578
      dxy     :     0.002622
  3 C s       :     2.574578  s :     2.574578
      pz      :     0.854159  p :     2.589130
      px      :     0.883127
      py      :     0.851845
      dz2     :     0.119497  d :     0.873986
      dxz     :     0.209981
      dyz     :     0.184162
      dx2y2   :     0.213123
      dxy     :     0.147224
      f0      :     0.028849  f :     0.367178
      f+1     :     0.064931
      f-1     :     0.051243
      f+2     :     0.055340
      f-2     :     0.055767
      f+3     :     0.036162
      f-3     :     0.074887
  4 H s       :     0.641349  s :     0.641349
      pz      :     0.047271  p :     0.128348
      px      :     0.046508
      py      :     0.034568
      dz2     :     0.005238  d :     0.023397
      dxz     :     0.006665
      dyz     :     0.004376
      dx2y2   :     0.003663
      dxy     :     0.003455
  5 H s       :     0.637033  s :     0.637033
      pz      :     0.052252  p :     0.152791
      px      :     0.036711
      py      :     0.063828
      dz2     :     0.005048  d :     0.027583
      dxz     :     0.003166
      dyz     :     0.007813
      dx2y2   :     0.005918
      dxy     :     0.005638
  6 C s       :     2.564325  s :     2.564325
      pz      :     0.892256  p :     2.607300
      px      :     0.873047
      py      :     0.841997
      dz2     :     0.195731  d :     0.846025
      dxz     :     0.149425
      dyz     :     0.231960
      dx2y2   :     0.197125
      dxy     :     0.071784
      f0      :     0.058589  f :     0.355060
      f+1     :     0.045856
      f-1     :     0.083663
      f+2     :     0.069214
      f-2     :     0.040180
      f+3     :     0.029972
      f-3     :     0.027586
  7 H s       :     0.656323  s :     0.656323
      pz      :     0.042893  p :     0.168386
      px      :     0.078417
      py      :     0.047076
      dz2     :     0.003202  d :     0.033099
      dxz     :     0.010235
      dyz     :     0.000484
      dx2y2   :     0.008980
      dxy     :     0.010198
  8 H s       :     0.636414  s :     0.636414
      pz      :     0.047012  p :     0.142729
      px      :     0.037245
      py      :     0.058472
      dz2     :     0.005050  d :     0.026755
      dxz     :     0.001747
      dyz     :     0.007644
      dx2y2   :     0.006152
      dxy     :     0.006162
  9 C s       :     2.579688  s :     2.579688
      pz      :     0.873118  p :     2.537839
      px      :     0.854697
      py      :     0.810024
      dz2     :     0.306148  d :     1.072455
      dxz     :     0.187206
      dyz     :     0.268897
      dx2y2   :     0.231250
      dxy     :     0.078955
      f0      :     0.096129  f :     0.496721
      f+1     :     0.067653
      f-1     :     0.113657
      f+2     :     0.095999
      f-2     :     0.067332
      f+3     :     0.028698
      f-3     :     0.027253
 10 H s       :     0.665931  s :     0.665931
      pz      :     0.038127  p :     0.135910
      px      :     0.033424
      py      :     0.064359
      dz2     :     0.003787  d :     0.025103
      dxz     :     0.000993
      dyz     :     0.007577
      dx2y2   :     0.006556
      dxy     :     0.006189
 11 H s       :     0.659763  s :     0.659763
      pz      :     0.035565  p :     0.149598
      px      :     0.079172
      py      :     0.034861
      dz2     :     0.003147  d :     0.027738
      dxz     :     0.008282
      dyz     :     0.000404
      dx2y2   :     0.008331
      dxy     :     0.007574
 12 O s       :     3.122816  s :     3.122816
      pz      :     1.437529  p :     4.203902
      px      :     1.305766
      py      :     1.460607
      dz2     :     0.087121  d :     0.341653
      dxz     :     0.059265
      dyz     :     0.052033
      dx2y2   :     0.097801
      dxy     :     0.045433
      f0      :     0.012347  f :     0.074245
      f+1     :     0.007084
      f-1     :     0.013047
      f+2     :     0.014920
      f-2     :     0.009490
      f+3     :     0.006527
      f-3     :     0.010830
 13 H s       :     0.535993  s :     0.535993
      pz      :     0.097041  p :     0.438141
      px      :     0.238345
      py      :     0.102754
      dz2     :     0.010346  d :     0.091235
      dxz     :     0.025808
      dyz     :     0.004023
      dx2y2   :     0.024921
      dxy     :     0.026137
 14 O s       :     3.097643  s :     3.097643
      pz      :     1.361279  p :     4.158556
      px      :     1.422792
      py      :     1.374486
      dz2     :     0.045277  d :     0.329806
      dxz     :     0.051425
      dyz     :     0.077548
      dx2y2   :     0.077418
      dxy     :     0.078138
      f0      :     0.005797  f :     0.077008
      f+1     :     0.005712
      f-1     :     0.012948
      f+2     :     0.012049
      f-2     :     0.010508
      f+3     :     0.013261
      f-3     :     0.016732
 15 H s       :     0.576667  s :     0.576667
      pz      :     0.148617  p :     0.354205
      px      :     0.119264
      py      :     0.086324
      dz2     :     0.031421  d :     0.099663
      dxz     :     0.025863
      dyz     :     0.020365
      dx2y2   :     0.010698
      dxy     :     0.011316
 16 O s       :     3.145712  s :     3.145712
      pz      :     1.480874  p :     4.391687
      px      :     1.564281
      py      :     1.346532
      dz2     :     0.029621  d :     0.109654
      dxz     :     0.007099
      dyz     :     0.031564
      dx2y2   :     0.015338
      dxy     :     0.026032
      f0      :     0.001684  f :     0.020522
      f+1     :     0.001707
      f-1     :     0.006889
      f+2     :     0.002266
      f-2     :     0.002760
      f+3     :     0.003780
      f-3     :     0.001437
 17 H s       :     0.591585  s :     0.591585
      pz      :     0.100963  p :     0.470448
      px      :     0.169283
      py      :     0.200202
      dz2     :     0.008335  d :     0.103644
      dxz     :     0.011254
      dyz     :     0.023128
      dx2y2   :     0.033886
      dxy     :     0.027040
 18 H s       :     0.629934  s :     0.629934
      pz      :     0.159597  p :     0.391860
      px      :     0.114740
      py      :     0.117522
      dz2     :     0.031331  d :     0.103565
      dxz     :     0.018921
      dyz     :     0.023549
      dx2y2   :     0.012441
      dxy     :     0.017324
 19 O s       :     3.170319  s :     3.170319
      pz      :     1.488759  p :     4.435195
      px      :     1.639198
      py      :     1.307237
      dz2     :     0.020156  d :     0.094696
      dxz     :     0.008531
      dyz     :     0.037562
      dx2y2   :     0.022171
      dxy     :     0.006275
      f0      :     0.002559  f :     0.019701
      f+1     :     0.001424
      f-1     :     0.006952
      f+2     :     0.003241
      f-2     :     0.002102
      f+3     :     0.000953
      f-3     :     0.002470
 20 H s       :     0.612020  s :     0.612020
      pz      :     0.108604  p :     0.405254
      px      :     0.108188
      py      :     0.188462
      dz2     :     0.009284  d :     0.094795
      dxz     :     0.002965
      dyz     :     0.030729
      dx2y2   :     0.021029
      dxy     :     0.030787
 21 H s       :     0.635261  s :     0.635261
      pz      :     0.170782  p :     0.407345
      px      :     0.128215
      py      :     0.108348
      dz2     :     0.030985  d :     0.104397
      dxz     :     0.023183
      dyz     :     0.022854
      dx2y2   :     0.013243
      dxy     :     0.014133
 22 O s       :     3.185750  s :     3.185750
      pz      :     1.490707  p :     4.442589
      px      :     1.572984
      py      :     1.378899
      dz2     :     0.014580  d :     0.105280
      dxz     :     0.017834
      dyz     :     0.026632
      dx2y2   :     0.020784
      dxy     :     0.025450
      f0      :     0.000961  f :     0.020033
      f+1     :     0.003689
      f-1     :     0.003396
      f+2     :     0.001588
      f-2     :     0.004140
      f+3     :     0.004936
      f-3     :     0.001324
 23 H s       :     0.613191  s :     0.613191
      pz      :     0.187097  p :     0.472256
      px      :     0.171614
      py      :     0.113545
      dz2     :     0.033511  d :     0.105856
      dxz     :     0.024983
      dyz     :     0.019141
      dx2y2   :     0.014346
      dxy     :     0.013876
 24 H s       :     0.598815  s :     0.598815
      pz      :     0.085511  p :     0.383668
      px      :     0.142093
      py      :     0.156065
      dz2     :     0.010021  d :     0.090047
      dxz     :     0.007456
      dyz     :     0.019926
      dx2y2   :     0.026549
      dxy     :     0.026095
 25 O s       :     3.163059  s :     3.163059
      pz      :     1.470403  p :     4.341649
      px      :     1.421118
      py      :     1.450128
      dz2     :     0.020912  d :     0.146917
      dxz     :     0.037489
      dyz     :     0.033293
      dx2y2   :     0.016652
      dxy     :     0.038571
      f0      :     0.003029  f :     0.026520
      f+1     :     0.002978
      f-1     :     0.003222
      f+2     :     0.003104
      f-2     :     0.006273
      f+3     :     0.004234
      f-3     :     0.003680
 26 H s       :     0.597535  s :     0.597535
      pz      :     0.147812  p :     0.417000
      px      :     0.157843
      py      :     0.111345
      dz2     :     0.021576  d :     0.096946
      dxz     :     0.020780
      dyz     :     0.014791
      dx2y2   :     0.018098
      dxy     :     0.021701
 27 H s       :     0.604943  s :     0.604943
      pz      :     0.111267  p :     0.454246
      px      :     0.126841
      py      :     0.216138
      dz2     :     0.015869  d :     0.106441
      dxz     :     0.008311
      dyz     :     0.026457
      dx2y2   :     0.030106
      dxy     :     0.025697
 28 O s       :     3.159741  s :     3.159741
      pz      :     1.553510  p :     4.367982
      px      :     1.317552
      py      :     1.496921
      dz2     :     0.011088  d :     0.136197
      dxz     :     0.031529
      dyz     :     0.018951
      dx2y2   :     0.015241
      dxy     :     0.059387
      f0      :     0.003407  f :     0.024242
      f+1     :     0.001999
      f-1     :     0.000846
      f+2     :     0.001294
      f-2     :     0.005968
      f+3     :     0.003848
      f-3     :     0.006880
 29 H s       :     0.591512  s :     0.591512
      pz      :     0.124876  p :     0.480478
      px      :     0.176284
      py      :     0.179318
      dz2     :     0.012745  d :     0.099588
      dxz     :     0.017893
      dyz     :     0.016677
      dx2y2   :     0.027055
      dxy     :     0.025217
 30 H s       :     0.596527  s :     0.596527
      pz      :     0.116865  p :     0.427972
      px      :     0.155512
      py      :     0.155595
      dz2     :     0.013747  d :     0.099471
      dxz     :     0.021412
      dyz     :     0.013053
      dx2y2   :     0.024501
      dxy     :     0.026758
 31 O s       :     3.215178  s :     3.215178
      pz      :     1.491701  p :     4.502345
      px      :     1.510454
      py      :     1.500191
      dz2     :     0.011845  d :     0.096219
      dxz     :     0.022068
      dyz     :     0.035439
      dx2y2   :     0.012201
      dxy     :     0.014666
      f0      :     0.001487  f :     0.016957
      f+1     :     0.001896
      f-1     :     0.003467
      f+2     :     0.003007
      f-2     :     0.002651
      f+3     :     0.001304
      f-3     :     0.003146
 32 H s       :     0.593018  s :     0.593018
      pz      :     0.222765  p :     0.484670
      px      :     0.106532
      py      :     0.155374
      dz2     :     0.028853  d :     0.096588
      dxz     :     0.019115
      dyz     :     0.023268
      dx2y2   :     0.012226
      dxy     :     0.013127
 33 H s       :     0.609807  s :     0.609807
      pz      :     0.093287  p :     0.352319
      px      :     0.160650
      py      :     0.098382
      dz2     :     0.013687  d :     0.091883
      dxz     :     0.022223
      dyz     :     0.007385
      dx2y2   :     0.025374
      dxy     :     0.023213
 34 O s       :     3.232805  s :     3.232805
      pz      :     1.647215  p :     4.527437
      px      :     1.285949
      py      :     1.594272
      dz2     :     0.007364  d :     0.061205
      dxz     :     0.014781
      dyz     :     0.002754
      dx2y2   :     0.009394
      dxy     :     0.026911
      f0      :     0.001957  f :     0.016215
      f+1     :     0.000157
      f-1     :     0.000588
      f+2     :     0.002052
      f-2     :     0.005049
      f+3     :     0.001284
      f-3     :     0.005128
 35 H s       :     0.643487  s :     0.643487
      pz      :     0.131128  p :     0.410935
      px      :     0.126965
      py      :     0.152842
      dz2     :     0.013574  d :     0.105133
      dxz     :     0.023641
      dyz     :     0.013564
      dx2y2   :     0.028102
      dxy     :     0.026251
 36 H s       :     0.604142  s :     0.604142
      pz      :     0.107270  p :     0.326667
      px      :     0.114452
      py      :     0.104945
      dz2     :     0.012413  d :     0.082373
      dxz     :     0.022382
      dyz     :     0.007225
      dx2y2   :     0.017166
      dxy     :     0.023187
 37 O s       :     3.197461  s :     3.197461
      pz      :     1.539016  p :     4.432331
      px      :     1.372054
      py      :     1.521261
      dz2     :     0.008398  d :     0.080148
      dxz     :     0.028577
      dyz     :     0.004861
      dx2y2   :     0.011844
      dxy     :     0.026468
      f0      :     0.000998  f :     0.017700
      f+1     :     0.002580
      f-1     :     0.001553
      f+2     :     0.002459
      f-2     :     0.002834
      f+3     :     0.004720
      f-3     :     0.002556
 38 H s       :     0.620633  s :     0.620633
      pz      :     0.126413  p :     0.363941
      px      :     0.129686
      py      :     0.107842
      dz2     :     0.022041  d :     0.096195
      dxz     :     0.022839
      dyz     :     0.012340
      dx2y2   :     0.016608
      dxy     :     0.022367
 39 H s       :     0.625825  s :     0.625825
      pz      :     0.106514  p :     0.385412
      px      :     0.111921
      py      :     0.166977
      dz2     :     0.010090  d :     0.102176
      dxz     :     0.012715
      dyz     :     0.021621
      dx2y2   :     0.032918
      dxy     :     0.024832
 40 O s       :     3.178950  s :     3.178950
      pz      :     1.601364  p :     4.474224
      px      :     1.536293
      py      :     1.336567
      dz2     :     0.007060  d :     0.096526
      dxz     :     0.023923
      dyz     :     0.014362
      dx2y2   :     0.020040
      dxy     :     0.031141
      f0      :     0.002307  f :     0.016352
      f+1     :     0.000750
      f-1     :     0.001979
      f+2     :     0.001193
      f-2     :     0.002811
      f+3     :     0.004030
      f-3     :     0.003283
 41 H s       :     0.611065  s :     0.611065
      pz      :     0.120351  p :     0.430469
      px      :     0.193836
      py      :     0.116282
      dz2     :     0.014473  d :     0.098418
      dxz     :     0.020050
      dyz     :     0.014623
      dx2y2   :     0.026807
      dxy     :     0.022465
 42 H s       :     0.625317  s :     0.625317
      pz      :     0.126364  p :     0.404288
      px      :     0.116665
      py      :     0.161259
      dz2     :     0.014603  d :     0.101175
      dxz     :     0.007705
      dyz     :     0.026875
      dx2y2   :     0.023441
      dxy     :     0.028552
 43 O s       :     3.189985  s :     3.189985
      pz      :     1.635645  p :     4.423575
      px      :     1.336865
      py      :     1.451064
      dz2     :     0.014346  d :     0.106597
      dxz     :     0.004759
      dyz     :     0.028653
      dx2y2   :     0.028073
      dxy     :     0.030767
      f0      :     0.002041  f :     0.022314
      f+1     :     0.001703
      f-1     :     0.001840
      f+2     :     0.002419
      f-2     :     0.001394
      f+3     :     0.005780
      f-3     :     0.007137
 44 H s       :     0.621601  s :     0.621601
      pz      :     0.122717  p :     0.393886
      px      :     0.147165
      py      :     0.124005
      dz2     :     0.010797  d :     0.104724
      dxz     :     0.028632
      dyz     :     0.008012
      dx2y2   :     0.025482
      dxy     :     0.031800
 45 H s       :     0.570849  s :     0.570849
      pz      :     0.105308  p :     0.427358
      px      :     0.099773
      py      :     0.222278
      dz2     :     0.009552  d :     0.091992
      dxz     :     0.008792
      dyz     :     0.023127
      dx2y2   :     0.029144
      dxy     :     0.021377
 46 O s       :     3.186372  s :     3.186372
      pz      :     1.357258  p :     4.415640
      px      :     1.623543
      py      :     1.434839
      dz2     :     0.036912  d :     0.095049
      dxz     :     0.007107
      dyz     :     0.011550
      dx2y2   :     0.016807
      dxy     :     0.022673
      f0      :     0.005426  f :     0.020924
      f+1     :     0.003052
      f-1     :     0.003457
      f+2     :     0.002341
      f-2     :     0.000380
      f+3     :     0.002102
      f-3     :     0.004167
 47 H s       :     0.631432  s :     0.631432
      pz      :     0.098070  p :     0.411107
      px      :     0.122766
      py      :     0.190271
      dz2     :     0.015536  d :     0.110428
      dxz     :     0.003800
      dyz     :     0.027858
      dx2y2   :     0.026718
      dxy     :     0.036516
 48 H s       :     0.614396  s :     0.614396
      pz      :     0.155599  p :     0.352509
      px      :     0.111077
      py      :     0.085833
      dz2     :     0.031680  d :     0.093751
      dxz     :     0.029767
      dyz     :     0.027270
      dx2y2   :     0.002413
      dxy     :     0.002620
 49 O s       :     3.211660  s :     3.211660
      pz      :     1.565934  p :     4.491464
      px      :     1.515606
      py      :     1.409924
      dz2     :     0.008764  d :     0.061569
      dxz     :     0.019184
      dyz     :     0.003317
      dx2y2   :     0.022551
      dxy     :     0.007753
      f0      :     0.000280  f :     0.015694
      f+1     :     0.002368
      f-1     :     0.002528
      f+2     :     0.004238
      f-2     :     0.000919
      f+3     :     0.002105
      f-3     :     0.003256
 50 H s       :     0.627226  s :     0.627226
      pz      :     0.144666  p :     0.376714
      px      :     0.147530
      py      :     0.084518
      dz2     :     0.026370  d :     0.099168
      dxz     :     0.026161
      dyz     :     0.011671
      dx2y2   :     0.019193
      dxy     :     0.015774
 51 H s       :     0.621431  s :     0.621431
      pz      :     0.098057  p :     0.365562
      px      :     0.094475
      py      :     0.173030
      dz2     :     0.008241  d :     0.095200
      dxz     :     0.002133
      dyz     :     0.029226
      dx2y2   :     0.027954
      dxy     :     0.027646
 52 O s       :     3.231597  s :     3.231597
      pz      :     1.483584  p :     4.485346
      px      :     1.698912
      py      :     1.302850
      dz2     :     0.009088  d :     0.086650
      dxz     :     0.006474
      dyz     :     0.046062
      dx2y2   :     0.021697
      dxy     :     0.003329
      f0      :     0.002509  f :     0.018817
      f+1     :     0.000302
      f-1     :     0.007756
      f+2     :     0.005061
      f-2     :     0.000541
      f+3     :     0.001163
      f-3     :     0.001487
 53 H s       :     0.614609  s :     0.614609
      pz      :     0.115360  p :     0.366267
      px      :     0.109885
      py      :     0.141021
      dz2     :     0.012073  d :     0.096430
      dxz     :     0.006484
      dyz     :     0.030690
      dx2y2   :     0.018995
      dxy     :     0.028188
 54 H s       :     0.604661  s :     0.604661
      pz      :     0.145898  p :     0.335481
      px      :     0.099647
      py      :     0.089936
      dz2     :     0.026060  d :     0.087502
      dxz     :     0.018806
      dyz     :     0.022550
      dx2y2   :     0.008675
      dxy     :     0.011412
 55 O s       :     3.175368  s :     3.175368
      pz      :     1.486277  p :     4.422590
      px      :     1.291652
      py      :     1.644661
      dz2     :     0.009515  d :     0.092814
      dxz     :     0.035047
      dyz     :     0.019983
      dx2y2   :     0.021803
      dxy     :     0.006465
      f0      :     0.002503  f :     0.019799
      f+1     :     0.004034
      f-1     :     0.002254
      f+2     :     0.005816
      f-2     :     0.002368
      f+3     :     0.000923
      f-3     :     0.001901
 56 H s       :     0.615991  s :     0.615991
      pz      :     0.121115  p :     0.400062
      px      :     0.162476
      py      :     0.116471
      dz2     :     0.013942  d :     0.100224
      dxz     :     0.030656
      dyz     :     0.007549
      dx2y2   :     0.019963
      dxy     :     0.028113
 57 H s       :     0.628821  s :     0.628821
      pz      :     0.149621  p :     0.382339
      px      :     0.111382
      py      :     0.121336
      dz2     :     0.026006  d :     0.102579
      dxz     :     0.024821
      dyz     :     0.017720
      dx2y2   :     0.014872
      dxy     :     0.019159
 58 O s       :     3.240176  s :     3.240176
      pz      :     1.510077  p :     4.549637
      px      :     1.557828
      py      :     1.481732
      dz2     :     0.002035  d :     0.066648
      dxz     :     0.019032
      dyz     :     0.019432
      dx2y2   :     0.021826
      dxy     :     0.004324
      f0      :     0.002341  f :     0.016358
      f+1     :     0.001421
      f-1     :     0.000511
      f+2     :     0.005471
      f-2     :     0.001705
      f+3     :     0.002560
      f-3     :     0.002348
 59 H s       :     0.620585  s :     0.620585
      pz      :     0.128812  p :     0.379339
      px      :     0.158591
      py      :     0.091936
      dz2     :     0.024463  d :     0.097317
      dxz     :     0.024955
      dyz     :     0.012290
      dx2y2   :     0.018783
      dxy     :     0.016827
 60 H s       :     0.597771  s :     0.597771
      pz      :     0.118955  p :     0.417353
      px      :     0.094521
      py      :     0.203877
      dz2     :     0.015414  d :     0.087089
      dxz     :     0.006873
      dyz     :     0.022822
      dx2y2   :     0.020365
      dxy     :     0.021614
 61 O s       :     3.185664  s :     3.185664
      pz      :     1.621384  p :     4.434699
      px      :     1.519440
      py      :     1.293875
      dz2     :     0.011527  d :     0.088444
      dxz     :     0.006666
      dyz     :     0.017999
      dx2y2   :     0.012644
      dxy     :     0.039607
      f0      :     0.002257  f :     0.019434
      f+1     :     0.001231
      f-1     :     0.000368
      f+2     :     0.001937
      f-2     :     0.005494
      f+3     :     0.004810
      f-3     :     0.003336
 62 H s       :     0.625688  s :     0.625688
      pz      :     0.138303  p :     0.402007
      px      :     0.152730
      py      :     0.110974
      dz2     :     0.018050  d :     0.107897
      dxz     :     0.018939
      dyz     :     0.019053
      dx2y2   :     0.029537
      dxy     :     0.022319
 63 H s       :     0.600810  s :     0.600810
      pz      :     0.136794  p :     0.412419
      px      :     0.122791
      py      :     0.152833
      dz2     :     0.013593  d :     0.096792
      dxz     :     0.007710
      dyz     :     0.026521
      dx2y2   :     0.021322
      dxy     :     0.027645
 64 O s       :     3.165044  s :     3.165044
      pz      :     1.331931  p :     4.411070
      px      :     1.580848
      py      :     1.498292
      dz2     :     0.035592  d :     0.105120
      dxz     :     0.004418
      dyz     :     0.033734
      dx2y2   :     0.021394
      dxy     :     0.009982
      f0      :     0.005233  f :     0.019433
      f+1     :     0.001152
      f-1     :     0.005063
      f+2     :     0.003867
      f-2     :     0.000801
      f+3     :     0.001125
      f-3     :     0.002193
 65 H s       :     0.621886  s :     0.621886
      pz      :     0.235563  p :     0.501880
      px      :     0.127366
      py      :     0.138951
      dz2     :     0.031326  d :     0.113675
      dxz     :     0.038498
      dyz     :     0.037347
      dx2y2   :     0.002922
      dxy     :     0.003582
 66 H s       :     0.606852  s :     0.606852
      pz      :     0.118607  p :     0.473216
      px      :     0.118636
      py      :     0.235974
      dz2     :     0.020620  d :     0.103949
      dxz     :     0.009650
      dyz     :     0.023525
      dx2y2   :     0.023168
      dxy     :     0.026987
 67 O s       :     3.228328  s :     3.228328
      pz      :     1.575718  p :     4.554288
      px      :     1.420484
      py      :     1.558086
      dz2     :     0.002201  d :     0.064209
      dxz     :     0.016137
      dyz     :     0.014823
      dx2y2   :     0.021946
      dxy     :     0.009102
      f0      :     0.002350  f :     0.014777
      f+1     :     0.001134
      f-1     :     0.000822
      f+2     :     0.003576
      f-2     :     0.001548
      f+3     :     0.003348
      f-3     :     0.001998
 68 H s       :     0.603701  s :     0.603701
      pz      :     0.108990  p :     0.371780
      px      :     0.175133
      py      :     0.087657
      dz2     :     0.013371  d :     0.083939
      dxz     :     0.023460
      dyz     :     0.005083
      dx2y2   :     0.020850
      dxy     :     0.021176
 69 H s       :     0.633947  s :     0.633947
      pz      :     0.127996  p :     0.378136
      px      :     0.089673
      py      :     0.160467
      dz2     :     0.022390  d :     0.098843
      dxz     :     0.010557
      dyz     :     0.025764
      dx2y2   :     0.021804
      dxy     :     0.018328
 70 O s       :     3.186054  s :     3.186054
      pz      :     1.292971  p :     4.484495
      px      :     1.575153
      py      :     1.616371
      dz2     :     0.020745  d :     0.076053
      dxz     :     0.024745
      dyz     :     0.019232
      dx2y2   :     0.005042
      dxy     :     0.006289
      f0      :     0.002284  f :     0.017057
      f+1     :     0.003071
      f-1     :     0.004752
      f+2     :     0.000884
      f-2     :     0.004714
      f+3     :     0.000444
      f-3     :     0.000907
 71 H s       :     0.624903  s :     0.624903
      pz      :     0.131817  p :     0.449025
      px      :     0.167045
      py      :     0.150164
      dz2     :     0.024192  d :     0.105065
      dxz     :     0.021634
      dyz     :     0.019479
      dx2y2   :     0.022218
      dxy     :     0.017542
 72 H s       :     0.621764  s :     0.621764
      pz      :     0.150786  p :     0.393500
      px      :     0.117077
      py      :     0.125637
      dz2     :     0.027939  d :     0.099990
      dxz     :     0.029946
      dyz     :     0.030437
      dx2y2   :     0.006705
      dxy     :     0.004963
 73 O s       :     3.186144  s :     3.186144
      pz      :     1.392048  p :     4.428006
      px      :     1.480383
      py      :     1.555575
      dz2     :     0.014857  d :     0.081339
      dxz     :     0.017940
      dyz     :     0.015811
      dx2y2   :     0.018745
      dxy     :     0.013986
      f0      :     0.002224  f :     0.019426
      f+1     :     0.001282
      f-1     :     0.004857
      f+2     :     0.004992
      f-2     :     0.001332
      f+3     :     0.003965
      f-3     :     0.000775
 74 H s       :     0.637793  s :     0.637793
      pz      :     0.109459  p :     0.421861
      px      :     0.197010
      py      :     0.115392
      dz2     :     0.020604  d :     0.107145
      dxz     :     0.025607
      dyz     :     0.009198
      dx2y2   :     0.023556
      dxy     :     0.028180
 75 H s       :     0.613076  s :     0.613076
      pz      :     0.135212  p :     0.347573
      px      :     0.088428
      py      :     0.123934
      dz2     :     0.027306  d :     0.091518
      dxz     :     0.020956
      dyz     :     0.025579
      dx2y2   :     0.009416
      dxy     :     0.008260
 76 O s       :     3.200119  s :     3.200119
      pz      :     1.287141  p :     4.502859
      px      :     1.635546
      py      :     1.580171
      dz2     :     0.016192  d :     0.062406
      dxz     :     0.012723
      dyz     :     0.027346
      dx2y2   :     0.002743
      dxy     :     0.003402
      f0      :     0.000665  f :     0.016447
      f+1     :     0.002629
      f-1     :     0.006522
      f+2     :     0.001388
      f-2     :     0.004361
      f+3     :     0.000331
      f-3     :     0.000550
 77 H s       :     0.631199  s :     0.631199
      pz      :     0.117175  p :     0.385122
      px      :     0.133544
      py      :     0.134403
      dz2     :     0.025392  d :     0.102433
      dxz     :     0.022830
      dyz     :     0.024641
      dx2y2   :     0.016217
      dxy     :     0.013353
 78 H s       :     0.625232  s :     0.625232
      pz      :     0.129926  p :     0.378389
      px      :     0.114317
      py      :     0.134146
      dz2     :     0.026298  d :     0.099375
      dxz     :     0.025310
      dyz     :     0.028110
      dx2y2   :     0.010215
      dxy     :     0.009443
 79 O s       :     3.174626  s :     3.174626
      pz      :     1.496525  p :     4.408194
      px      :     1.458546
      py      :     1.453124
      dz2     :     0.007822  d :     0.082421
      dxz     :     0.022966
      dyz     :     0.023296
      dx2y2   :     0.004613
      dxy     :     0.023725
      f0      :     0.002695  f :     0.018914
      f+1     :     0.001864
      f-1     :     0.003889
      f+2     :     0.001957
      f-2     :     0.005288
      f+3     :     0.000718
      f-3     :     0.002503
 80 H s       :     0.614405  s :     0.614405
      pz      :     0.119426  p :     0.384634
      px      :     0.147579
      py      :     0.117629
      dz2     :     0.012879  d :     0.103915
      dxz     :     0.022922
      dyz     :     0.015593
      dx2y2   :     0.031282
      dxy     :     0.021238
 81 H s       :     0.620840  s :     0.620840
      pz      :     0.160038  p :     0.385886
      px      :     0.102483
      py      :     0.123365
      dz2     :     0.030459  d :     0.104663
      dxz     :     0.019824
      dyz     :     0.025256
      dx2y2   :     0.015929
      dxy     :     0.013195
 82 O s       :     3.230234  s :     3.230234
      pz      :     1.559136  p :     4.517823
      px      :     1.494264
      py      :     1.464424
      dz2     :     0.002135  d :     0.059336
      dxz     :     0.017268
      dyz     :     0.012340
      dx2y2   :     0.024600
      dxy     :     0.002993
      f0      :     0.002194  f :     0.016203
      f+1     :     0.001174
      f-1     :     0.000490
      f+2     :     0.005651
      f-2     :     0.000475
      f+3     :     0.002525
      f-3     :     0.003693
 83 H s       :     0.606883  s :     0.606883
      pz      :     0.100636  p :     0.342472
      px      :     0.081346
      py      :     0.160490
      dz2     :     0.014828  d :     0.087632
      dxz     :     0.005030
      dyz     :     0.024531
      dx2y2   :     0.022718
      dxy     :     0.020525
 84 H s       :     0.630164  s :     0.630164
      pz      :     0.125338  p :     0.385044
      px      :     0.164900
      py      :     0.094807
      dz2     :     0.021508  d :     0.100961
      dxz     :     0.027022
      dyz     :     0.009031
      dx2y2   :     0.021328
      dxy     :     0.022072
 85 O s       :     3.189261  s :     3.189261
      pz      :     1.445284  p :     4.482351
      px      :     1.522522
      py      :     1.514545
      dz2     :     0.004756  d :     0.076586
      dxz     :     0.021627
      dyz     :     0.028928
      dx2y2   :     0.015013
      dxy     :     0.006262
      f0      :     0.002268  f :     0.016776
      f+1     :     0.001846
      f-1     :     0.001373
      f+2     :     0.005516
      f-2     :     0.002313
      f+3     :     0.001130
      f-3     :     0.002330
 86 H s       :     0.631559  s :     0.631559
      pz      :     0.127663  p :     0.380575
      px      :     0.146434
      py      :     0.106478
      dz2     :     0.026419  d :     0.101118
      dxz     :     0.022856
      dyz     :     0.017187
      dx2y2   :     0.016989
      dxy     :     0.017667
 87 H s       :     0.611458  s :     0.611458
      pz      :     0.163568  p :     0.475643
      px      :     0.104544
      py      :     0.207530
      dz2     :     0.023730  d :     0.103172
      dxz     :     0.011230
      dyz     :     0.025493
      dx2y2   :     0.021342
      dxy     :     0.021377
 88 O s       :     3.184263  s :     3.184263
      pz      :     1.507705  p :     4.479359
      px      :     1.436756
      py      :     1.534898
      dz2     :     0.015788  d :     0.079200
      dxz     :     0.021078
      dyz     :     0.007001
      dx2y2   :     0.011160
      dxy     :     0.024172
      f0      :     0.001561  f :     0.016280
      f+1     :     0.005200
      f-1     :     0.001356
      f+2     :     0.001774
      f-2     :     0.001645
      f+3     :     0.002549
      f-3     :     0.002194
 89 H s       :     0.625997  s :     0.625997
      pz      :     0.109742  p :     0.467185
      px      :     0.166876
      py      :     0.190567
      dz2     :     0.008644  d :     0.106817
      dxz     :     0.019543
      dyz     :     0.016055
      dx2y2   :     0.038066
      dxy     :     0.024510
 90 H s       :     0.609642  s :     0.609642
      pz      :     0.153637  p :     0.349970
      px      :     0.105789
      py      :     0.090544
      dz2     :     0.028990  d :     0.090834
      dxz     :     0.023502
      dyz     :     0.018560
      dx2y2   :     0.009488
      dxy     :     0.010295
 91 O s       :     3.180975  s :     3.180975
      pz      :     1.497110  p :     4.501932
      px      :     1.611493
      py      :     1.393329
      dz2     :     0.014726  d :     0.067535
      dxz     :     0.015333
      dyz     :     0.011385
      dx2y2   :     0.021003
      dxy     :     0.005089
      f0      :     0.000715  f :     0.016507
      f+1     :     0.003831
      f-1     :     0.003333
      f+2     :     0.002272
      f-2     :     0.001623
      f+3     :     0.001668
      f-3     :     0.003065
 92 H s       :     0.624366  s :     0.624366
      pz      :     0.100032  p :     0.391929
      px      :     0.115326
      py      :     0.176571
      dz2     :     0.010233  d :     0.104873
      dxz     :     0.001177
      dyz     :     0.032104
      dx2y2   :     0.025729
      dxy     :     0.035629
 93 H s       :     0.625267  s :     0.625267
      pz      :     0.187842  p :     0.439258
      px      :     0.151047
      py      :     0.100370
      dz2     :     0.034636  d :     0.104577
      dxz     :     0.027019
      dyz     :     0.020149
      dx2y2   :     0.013000
      dxy     :     0.009772
 94 O s       :     3.157392  s :     3.157392
      pz      :     1.357032  p :     4.389599
      px      :     1.395647
      py      :     1.636920
      dz2     :     0.036746  d :     0.107872
      dxz     :     0.023322
      dyz     :     0.012627
      dx2y2   :     0.018222
      dxy     :     0.016955
      f0      :     0.007446  f :     0.022936
      f+1     :     0.003087
      f-1     :     0.002303
      f+2     :     0.002307
      f-2     :     0.002348
      f+3     :     0.002359
      f-3     :     0.003085
 95 H s       :     0.620600  s :     0.620600
      pz      :     0.231221  p :     0.473103
      px      :     0.104874
      py      :     0.137008
      dz2     :     0.033860  d :     0.113021
      dxz     :     0.036257
      dyz     :     0.039712
      dx2y2   :     0.001722
      dxy     :     0.001470
 96 H s       :     0.610347  s :     0.610347
      pz      :     0.083865  p :     0.365880
      px      :     0.169028
      py      :     0.112987
      dz2     :     0.015476  d :     0.098856
      dxz     :     0.023663
      dyz     :     0.004639
      dx2y2   :     0.024724
      dxy     :     0.030353
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386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 


                      *****************************
                      * 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      6.3670     6.0000    -0.3670     3.9189     3.9189    -0.0000
  1 H      0.8330     1.0000     0.1670     0.9938     0.9938    -0.0000
  2 H      0.8601     1.0000     0.1399     0.9798     0.9798    -0.0000
  3 C      5.9852     6.0000     0.0148     3.2271     3.2271     0.0000
  4 H      0.8635     1.0000     0.1365     0.9542     0.9542     0.0000
  5 H      0.8595     1.0000     0.1405     1.0407     1.0407    -0.0000
  6 C      6.4035     6.0000    -0.4035     3.8936     3.8936     0.0000
  7 H      0.7776     1.0000     0.2224     0.9543     0.9543     0.0000
  8 H      0.8366     1.0000     0.1634     0.9756     0.9756     0.0000
  9 C      6.0360     6.0000    -0.0360     3.3009     3.3009    -0.0000
 10 H      0.8400     1.0000     0.1600     0.9699     0.9699    -0.0000
 11 H      0.7250     1.0000     0.2750     0.8520     0.8520    -0.0000
 12 O      8.6693     8.0000    -0.6693     1.8157     1.8157     0.0000
 13 H      0.6956     1.0000     0.3044     0.9396     0.9396    -0.0000
 14 O      8.4171     8.0000    -0.4171     1.8317     1.8317    -0.0000
 15 H      0.8232     1.0000     0.1768     1.0505     1.0505    -0.0000
 16 O      8.5103     8.0000    -0.5103     2.0530     2.0530     0.0000
 17 H      0.6847     1.0000     0.3153     0.9214     0.9214    -0.0000
 18 H      0.7891     1.0000     0.2109     0.9925     0.9925    -0.0000
 19 O      8.5165     8.0000    -0.5165     1.9686     1.9686    -0.0000
 20 H      0.6908     1.0000     0.3092     0.9153     0.9153     0.0000
 21 H      0.7893     1.0000     0.2107     1.0295     1.0295    -0.0000
 22 O      8.5819     8.0000    -0.5819     1.9823     1.9823     0.0000
 23 H      0.7494     1.0000     0.2506     0.9949     0.9949     0.0000
 24 H      0.6884     1.0000     0.3116     0.9253     0.9253    -0.0000
 25 O      8.5262     8.0000    -0.5262     2.0791     2.0791    -0.0000
 26 H      0.7268     1.0000     0.2732     0.9454     0.9454    -0.0000
 27 H      0.7891     1.0000     0.2109     1.0063     1.0063     0.0000
 28 O      8.6251     8.0000    -0.6251     2.0933     2.0933    -0.0000
 29 H      0.6958     1.0000     0.3042     0.9314     0.9314    -0.0000
 30 H      0.6829     1.0000     0.3171     0.9026     0.9026    -0.0000
 31 O      8.6549     8.0000    -0.6549     1.8932     1.8932    -0.0000
 32 H      0.6853     1.0000     0.3147     1.0008     1.0008    -0.0000
 33 H      0.6696     1.0000     0.3304     0.9329     0.9329    -0.0000
 34 O      8.5944     8.0000    -0.5944     1.8346     1.8346    -0.0000
 35 H      0.7644     1.0000     0.2356     0.9981     0.9981    -0.0000
 36 H      0.6389     1.0000     0.3611     0.8963     0.8963     0.0000
 37 O      8.5609     8.0000    -0.5609     1.8929     1.8929     0.0000
 38 H      0.7186     1.0000     0.2814     0.9518     0.9518    -0.0000
 39 H      0.6918     1.0000     0.3082     0.9399     0.9399     0.0000
 40 O      8.5844     8.0000    -0.5844     1.7866     1.7866     0.0000
 41 H      0.7222     1.0000     0.2778     0.9544     0.9544     0.0000
 42 H      0.7292     1.0000     0.2708     0.9290     0.9290    -0.0000
 43 O      8.5944     8.0000    -0.5944     1.8988     1.8988    -0.0000
 44 H      0.7370     1.0000     0.2630     0.9745     0.9745     0.0000
 45 H      0.6656     1.0000     0.3344     0.9309     0.9309     0.0000
 46 O      8.4417     8.0000    -0.4417     1.9721     1.9721    -0.0000
 47 H      0.7627     1.0000     0.2373     0.9901     0.9901    -0.0000
 48 H      0.7586     1.0000     0.2414     0.9865     0.9865    -0.0000
 49 O      8.6172     8.0000    -0.6172     1.8830     1.8830    -0.0000
 50 H      0.7002     1.0000     0.2998     0.9417     0.9417     0.0000
 51 H      0.6667     1.0000     0.3333     0.9055     0.9055    -0.0000
 52 O      8.5693     8.0000    -0.5693     1.9657     1.9657    -0.0000
 53 H      0.7141     1.0000     0.2859     0.9346     0.9346     0.0000
 54 H      0.7097     1.0000     0.2903     0.9645     0.9645    -0.0000
 55 O      8.5481     8.0000    -0.5481     1.9851     1.9851    -0.0000
 56 H      0.7196     1.0000     0.2804     0.9620     0.9620     0.0000
 57 H      0.7198     1.0000     0.2802     0.9605     0.9605    -0.0000
 58 O      8.7308     8.0000    -0.7308     1.7594     1.7594    -0.0000
 59 H      0.6390     1.0000     0.3610     0.8801     0.8801    -0.0000
 60 H      0.6577     1.0000     0.3423     0.9367     0.9367     0.0000
 61 O      8.4842     8.0000    -0.4842     1.9213     1.9213    -0.0000
 62 H      0.7633     1.0000     0.2367     0.9992     0.9992    -0.0000
 63 H      0.7589     1.0000     0.2411     0.9807     0.9807    -0.0000
 64 O      8.5323     8.0000    -0.5323     1.8734     1.8734     0.0000
 65 H      0.7623     1.0000     0.2377     1.0000     1.0000     0.0000
 66 H      0.7268     1.0000     0.2732     0.8989     0.8989    -0.0000
 67 O      8.5802     8.0000    -0.5802     1.8687     1.8687     0.0000
 68 H      0.6816     1.0000     0.3184     0.9486     0.9486     0.0000
 69 H      0.7435     1.0000     0.2565     1.0053     1.0053     0.0000
 70 O      8.5303     8.0000    -0.5303     1.8828     1.8828    -0.0000
 71 H      0.7586     1.0000     0.2414     1.0023     1.0023     0.0000
 72 H      0.7508     1.0000     0.2492     0.9757     0.9757     0.0000
 73 O      8.4877     8.0000    -0.4877     1.9276     1.9276     0.0000
 74 H      0.7723     1.0000     0.2277     0.9851     0.9851     0.0000
 75 H      0.7188     1.0000     0.2812     0.9490     0.9490     0.0000
 76 O      8.5453     8.0000    -0.5453     1.9524     1.9524     0.0000
 77 H      0.7397     1.0000     0.2603     0.9841     0.9841     0.0000
 78 H      0.7101     1.0000     0.2899     0.9809     0.9809    -0.0000
 79 O      8.5381     8.0000    -0.5381     1.9350     1.9350    -0.0000
 80 H      0.6870     1.0000     0.3130     0.9233     0.9233    -0.0000
 81 H      0.7247     1.0000     0.2753     0.9688     0.9688     0.0000
 82 O      8.6597     8.0000    -0.6597     1.8158     1.8158    -0.0000
 83 H      0.6565     1.0000     0.3435     0.9239     0.9239    -0.0000
 84 H      0.6755     1.0000     0.3245     0.9029     0.9029    -0.0000
 85 O      8.6036     8.0000    -0.6036     1.8836     1.8836    -0.0000
 86 H      0.7056     1.0000     0.2944     0.9290     0.9290    -0.0000
 87 H      0.6937     1.0000     0.3063     0.9525     0.9525    -0.0000
 88 O      8.6130     8.0000    -0.6130     1.8617     1.8617    -0.0000
 89 H      0.7257     1.0000     0.2743     0.9545     0.9545     0.0000
 90 H      0.6761     1.0000     0.3239     0.9338     0.9338    -0.0000
 91 O      8.5788     8.0000    -0.5788     1.8863     1.8863    -0.0000
 92 H      0.6927     1.0000     0.3073     0.9650     0.9650    -0.0000
 93 H      0.7363     1.0000     0.2637     1.0215     1.0215     0.0000
 94 O      8.5282     8.0000    -0.5282     1.8907     1.8907    -0.0000
 95 H      0.7734     1.0000     0.2266     1.0171     1.0171     0.0000
 96 H      0.6796     1.0000     0.3204     0.9246     0.9246    -0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0402 B(  0-C ,  2-H ) :   1.0661 B(  0-C ,  3-C ) :   0.6317 
B(  0-C ,  6-C ) :   0.1336 B(  0-C , 14-O ) :   0.8973 B(  0-C , 49-O ) :   0.1112 
B(  3-C ,  4-H ) :   0.9816 B(  3-C ,  5-H ) :   0.9489 B(  3-C ,  6-C ) :   0.7977 
B(  3-C ,  9-C ) :   0.1458 B(  6-C ,  7-H ) :   1.0278 B(  6-C ,  8-H ) :   1.0377 
B(  6-C ,  9-C ) :   0.6996 B(  9-C , 10-H ) :   1.0301 B(  9-C , 11-H ) :   0.9328 
B(  9-C , 12-O ) :   0.6924 B( 12-O , 13-H ) :   0.9096 B( 12-O , 28-O ) :   0.1100 
B( 14-O , 15-H ) :   0.9775 B( 16-O , 17-H ) :   0.9035 B( 16-O , 18-H ) :   0.9914 
B( 19-O , 20-H ) :   0.9026 B( 19-O , 21-H ) :   0.9716 B( 22-O , 23-H ) :   0.9383 
B( 22-O , 24-H ) :   0.8894 B( 25-O , 26-H ) :   0.9330 B( 25-O , 27-H ) :   0.9420 
B( 25-O , 32-H ) :   0.1102 B( 28-O , 29-H ) :   0.9324 B( 28-O , 30-H ) :   0.8987 
B( 31-O , 32-H ) :   0.8844 B( 31-O , 33-H ) :   0.9291 B( 34-O , 35-H ) :   0.9538 
B( 34-O , 36-H ) :   0.8831 B( 37-O , 38-H ) :   0.9418 B( 37-O , 39-H ) :   0.9287 
B( 40-O , 41-H ) :   0.8758 B( 40-O , 42-H ) :   0.8858 B( 43-O , 44-H ) :   0.9637 
B( 43-O , 45-H ) :   0.8358 B( 46-O , 47-H ) :   0.9784 B( 46-O , 48-H ) :   0.9678 
B( 49-O , 50-H ) :   0.9351 B( 49-O , 51-H ) :   0.8984 B( 52-O , 53-H ) :   0.9340 
B( 52-O , 54-H ) :   0.9606 B( 55-O , 56-H ) :   0.9290 B( 55-O , 57-H ) :   0.9634 
B( 58-O , 59-H ) :   0.8758 B( 58-O , 60-H ) :   0.8606 B( 61-O , 62-H ) :   0.9827 
B( 61-O , 63-H ) :   0.9369 B( 64-O , 65-H ) :   0.9365 B( 64-O , 66-H ) :   0.8667 
B( 67-O , 68-H ) :   0.8868 B( 67-O , 69-H ) :   0.9859 B( 70-O , 71-H ) :   0.9421 
B( 70-O , 72-H ) :   0.9297 B( 73-O , 74-H ) :   0.9416 B( 73-O , 75-H ) :   0.9347 
B( 76-O , 77-H ) :   0.9738 B( 76-O , 78-H ) :   0.9633 B( 79-O , 80-H ) :   0.9116 
B( 79-O , 81-H ) :   0.9587 B( 82-O , 83-H ) :   0.9161 B( 82-O , 84-H ) :   0.8939 
B( 85-O , 86-H ) :   0.9177 B( 85-O , 87-H ) :   0.9108 B( 88-O , 89-H ) :   0.9093 
B( 88-O , 90-H ) :   0.9233 B( 91-O , 92-H ) :   0.9529 B( 91-O , 93-H ) :   0.9413 
B( 94-O , 95-H ) :   0.9419 B( 94-O , 96-H ) :   0.9153 

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

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

Total SCF time: 0 days 0 hours 8 min 31 sec 

Total time                  ....     511.255 sec
Sum of individual times     ....     496.018 sec  ( 97.0%)

Fock matrix formation       ....     438.848 sec  ( 85.8%)
  Split-RI-J                ....      37.277 sec  (  8.5% of F)
  Chain of spheres X        ....     368.271 sec  ( 83.9% of F)
  XC integration            ....      26.480 sec  (  6.0% of F)
    Basis function eval.    ....       5.031 sec  ( 19.0% of XC)
    Density eval.           ....      10.468 sec  ( 39.5% of XC)
    XC-Functional eval.     ....       0.267 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.907 sec  ( 26.1% of XC)
Diagonalization             ....       9.320 sec  (  1.8%)
Density matrix formation    ....       1.619 sec  (  0.3%)
Population analysis         ....       2.826 sec  (  0.6%)
Initial guess               ....       4.644 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.045 sec  (  2.0%)
SOSCF solution              ....       9.511 sec  (  1.9%)
Grid generation             ....      19.205 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 924.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2538.886823172515
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.2 sec)
RI-J gradient            (SHARK) ... done (  8.6 sec)
COSX-gradient                    ... done ( 96.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.000134432    0.008859409    0.020547245
   2   H   :   -0.025569535   -0.018538285   -0.009059565
   3   H   :   -0.002763867   -0.012775724   -0.006534978
   4   C   :    0.065988790    0.017753175    0.000906617
   5   H   :   -0.018941299   -0.011970076   -0.018540883
   6   H   :   -0.007201430   -0.007154441   -0.000577633
   7   C   :   -0.028309068   -0.012416904    0.047256201
   8   H   :    0.030203782    0.002083526   -0.006906359
   9   H   :    0.001526874    0.010840393    0.002127155
  10   C   :    0.010204646   -0.012978114   -0.037181197
  11   H   :   -0.011490251    0.007261226    0.018810783
  12   H   :   -0.001272944   -0.004162185   -0.003323154
  13   O   :    0.004908308    0.021450084   -0.001508086
  14   H   :   -0.018091937    0.005246916    0.009028907
  15   O   :   -0.003956297    0.010460973   -0.006259724
  16   H   :   -0.007335507   -0.003238811    0.006069675
  17   O   :    0.025089634    0.009178691   -0.009689732
  18   H   :   -0.009930729   -0.014123709    0.005718257
  19   H   :   -0.008442270    0.009780759    0.013100387
  20   O   :    0.010319118    0.014110037   -0.015076617
  21   H   :   -0.004099144   -0.000616980    0.003747912
  22   H   :   -0.006713687   -0.009493127    0.018107746
  23   O   :    0.014202719    0.029592298   -0.029638081
  24   H   :   -0.019208573   -0.011190265    0.019616206
  25   H   :    0.008637034   -0.020109287    0.002978488
  26   O   :    0.017255022    0.000674251   -0.007749173
  27   H   :    0.011870599    0.009120084   -0.005397161
  28   H   :   -0.019833357   -0.012789766    0.019863314
  29   O   :   -0.003749237    0.008644533   -0.008940848
  30   H   :    0.006130643   -0.000880558    0.007239670
  31   H   :    0.001154849   -0.006074755   -0.005744509
  32   O   :    0.003685943    0.005757094   -0.015835234
  33   H   :    0.000815773    0.010898220   -0.006345041
  34   H   :   -0.010181738   -0.006849184    0.001720308
  35   O   :    0.056483847   -0.004007328    0.002099035
  36   H   :   -0.012653780   -0.009522735    0.007918831
  37   H   :   -0.029807363    0.011065711   -0.014214719
  38   O   :   -0.015627077    0.006769590   -0.003271649
  39   H   :    0.005644573   -0.003219492    0.002941680
  40   H   :    0.009774607   -0.019651717    0.001518732
  41   O   :   -0.031024379   -0.003784349   -0.010124935
  42   H   :    0.012514799   -0.004623829    0.005491588
  43   H   :    0.016135234    0.002015898    0.001811499
  44   O   :    0.011334144   -0.015110151   -0.015634891
  45   H   :   -0.024414165    0.004078710    0.005676917
  46   H   :    0.008990189    0.007430654   -0.002759343
  47   O   :    0.001684715    0.030072294   -0.034763928
  48   H   :   -0.003725386   -0.041575021    0.016233858
  49   H   :   -0.009037759    0.004019413    0.010452018
  50   O   :   -0.014873067   -0.004965551    0.004064001
  51   H   :    0.006804689   -0.001621396    0.000311509
  52   H   :    0.004788588    0.002473336   -0.001672681
  53   O   :   -0.009780223   -0.002418622   -0.036283150
  54   H   :    0.002339382    0.002546679    0.010963907
  55   H   :    0.000719867    0.010634630    0.027966607
  56   O   :    0.003919495   -0.014538671    0.011208775
  57   H   :   -0.014964931    0.003379031    0.000062154
  58   H   :    0.011203619    0.002140564   -0.016085632
  59   O   :   -0.011027903    0.014877497    0.007260120
  60   H   :   -0.001877913   -0.005725048   -0.013617762
  61   H   :    0.003538195   -0.018971744   -0.005388417
  62   O   :    0.003226526    0.024971621    0.006011954
  63   H   :   -0.017391706   -0.032463124   -0.008687384
  64   H   :    0.013238614   -0.000619576    0.004394918
  65   O   :   -0.012499132    0.030653342   -0.040322424
  66   H   :    0.004905163   -0.008040741    0.057900651
  67   H   :    0.005756464   -0.007838756   -0.016275606
  68   O   :    0.023537531   -0.019140670   -0.017103065
  69   H   :   -0.042827650    0.010989211    0.020440749
  70   H   :    0.006977271    0.006178008   -0.007366241
  71   O   :   -0.021575448    0.023134581    0.017329509
  72   H   :    0.011714956   -0.013589844   -0.017357726
  73   H   :    0.007712853    0.001785030   -0.001277345
  74   O   :    0.021180097    0.008792939   -0.030271442
  75   H   :   -0.026125354    0.002848170    0.011503818
  76   H   :    0.001920896   -0.014918003    0.010398864
  77   O   :    0.009610342   -0.017483212   -0.004156628
  78   H   :   -0.006700678    0.011998373    0.008257857
  79   H   :   -0.000549783    0.005600232   -0.000219749
  80   O   :   -0.005366433   -0.008258246   -0.021102698
  81   H   :    0.026096388   -0.017957234    0.019466038
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 360   Q   :    0.087678529   -0.258297488   -0.106995158
 361   Q   :   -0.138913801    0.165132587   -0.129881810
 362   Q   :   -0.007065947    0.186118627   -0.224654488
 363   Q   :   -0.151544891   -0.245276952    0.020482392
 364   Q   :    0.167435580    0.062181141    0.194401268
 365   Q   :   -0.209592527    0.087358304   -0.110792517
 366   Q   :    0.157957202    0.112105959    0.199102991
 367   Q   :    0.061969562   -0.180678542   -0.069044636
 368   Q   :    0.180491502    0.056853209   -0.198859148
 369   Q   :   -0.258703061   -0.108487949   -0.027198608
 370   Q   :    0.070172947    0.063177017    0.230365886
 371   Q   :   -0.197257205   -0.177229423    0.047888313
 372   Q   :    0.167753406    0.041181216   -0.241812469
 373   Q   :    0.026687465    0.137937492    0.192943454
 374   Q   :    0.051939203    0.256860709   -0.055689812
 375   Q   :   -0.118957100   -0.196860547   -0.123395650
 376   Q   :    0.060618005   -0.042693278    0.174283642
 377   Q   :    0.021060930    0.044402322   -0.268160561
 378   Q   :   -0.089495080   -0.147113662    0.124365354
 379   Q   :    0.071787508    0.117941593    0.139183999
 380   Q   :    0.048500271   -0.090247768   -0.214236114
 381   Q   :   -0.100947534   -0.160402309    0.245366452
 382   Q   :    0.050702766    0.255133634   -0.015785108
 383   Q   :   -0.187081528    0.199950761   -0.152438181
 384   Q   :   -0.062745706   -0.126701073    0.271759926
 385   Q   :    0.252431232   -0.073095508   -0.117707513
 386   Q   :   -0.219793948    0.025680635    0.197009867
 387   Q   :    0.208911729   -0.202766594   -0.006170009
 388   Q   :    0.009722978    0.183919448   -0.197107661
 389   Q   :    0.040751676    0.165481704    0.158475521
 390   Q   :   -0.250154376   -0.156622183    0.008581064
 391   Q   :    0.201005511   -0.014363043   -0.158953811
 392   Q   :   -0.288518726   -0.027162584    0.096186822
 393   Q   :    0.219231772   -0.023028914    0.123141577
 394   Q   :    0.056771882    0.056071554   -0.211750710
 395   Q   :    0.161726075    0.252631026    0.078900456
 396   Q   :   -0.284579548    0.030431496    0.062590381
 397   Q   :    0.126094497   -0.283876682   -0.156409435
 398   Q   :   -0.081586150    0.118014064   -0.251162755
 399   Q   :   -0.138019883   -0.236178897    0.151005170
 400   Q   :    0.219095484    0.120535915    0.105350582
 401   Q   :   -0.046126799   -0.300367668   -0.091449241
 402   Q   :   -0.092526044    0.232620820   -0.139190865
 403   Q   :    0.125100211    0.069905240    0.222936369
 404   Q   :   -0.166114380    0.179519962    0.135268699
 405   Q   :   -0.045015987   -0.267231867   -0.055084342
 406   Q   :    0.209907692    0.081423404   -0.080533785
 407   Q   :    0.242273437   -0.099424944    0.051224380
 408   Q   :   -0.111620844    0.243330891    0.124221649
 409   Q   :   -0.137215549   -0.145164112   -0.168157307
 410   Q   :   -0.101077259    0.157689472   -0.201617581
 411   Q   :   -0.115666090   -0.033351483    0.260680740
 412   Q   :    0.215596295   -0.119590260   -0.058778350
 413   Q   :   -0.016101176    0.062485598   -0.261534992
 414   Q   :    0.261041702   -0.038579990    0.157852808
 415   Q   :   -0.243109632   -0.025088143    0.110932584
 416   Q   :   -0.105742930   -0.258915830    0.090601263
 417   Q   :   -0.100144170    0.202997195   -0.096720430
 418   Q   :    0.212109664    0.047755130    0.009993265
 419   Q   :   -0.260396646    0.079739067   -0.030524542
 420   Q   :    0.166118402    0.131000516    0.226904121
 421   Q   :    0.099695663   -0.209798865   -0.194594795
 422   Q   :    0.122731237   -0.277644122   -0.056814875
 423   Q   :    0.102537210    0.117062691    0.246561336
 424   Q   :   -0.214987941    0.152950835   -0.194689856
 425   Q   :   -0.137576589    0.072760756    0.236098433
 426   Q   :    0.071906311    0.208497129   -0.200884028
 427   Q   :    0.056497735   -0.277031503   -0.031980349
 428   Q   :    0.089241468   -0.082003558   -0.223839840
 429   Q   :    0.094578345    0.202658993    0.151159234
 430   Q   :   -0.181804853   -0.121950397    0.074236634
 431   Q   :   -0.023033295   -0.164592748    0.257895063
 432   Q   :    0.270066694    0.011509853   -0.152114554
 433   Q   :   -0.246899767    0.158326884   -0.104649994
 434   Q   :    0.142313213    0.160587404   -0.185839556
 435   Q   :    0.041559329   -0.049383824    0.302538082
 436   Q   :   -0.191632741   -0.106293261   -0.112419714
 437   Q   :   -0.221302773   -0.144461383   -0.110993661
 438   Q   :    0.083965717    0.266571160   -0.101509170
 439   Q   :    0.124228928   -0.121694923    0.207725707
 440   Q   :   -0.036122823   -0.094032087    0.226744771
 441   Q   :    0.188881483    0.122062974   -0.085580480
 442   Q   :   -0.141003810   -0.039255001   -0.138848357
 443   Q   :   -0.090096203    0.244110740   -0.144886530
 444   Q   :   -0.143827769   -0.073337443    0.231259242
 445   Q   :    0.224499963   -0.169584340   -0.090628769
 446   Q   :   -0.158738927    0.030383145   -0.188686907
 447   Q   :   -0.044876848    0.065721947    0.244946855
 448   Q   :    0.208240384   -0.096571273   -0.058210852
 449   Q   :   -0.259647129    0.140590616    0.044783812
 450   Q   :    0.035978730   -0.253525126    0.135128494
 451   Q   :    0.220243802    0.116518694   -0.174881558
 452   Q   :    0.284764406    0.051087170    0.071686111
 453   Q   :   -0.138807859    0.081419412   -0.196436663
 454   Q   :   -0.136362839   -0.135630019    0.117640242
 455   Q   :   -0.190866243    0.187898783   -0.097282310
 456   Q   :   -0.015658218   -0.289898979   -0.038812592
 457   Q   :    0.214385903    0.100750748    0.144769811
 458   Q   :   -0.197630570    0.037288164    0.200305477
 459   Q   :    0.240024659   -0.170571870    0.013748709
 460   Q   :   -0.033416197    0.134164810   -0.213870154
 461   Q   :    0.124395239   -0.133130401   -0.183822293
 462   Q   :   -0.128546017   -0.113336248    0.227158250
 463   Q   :    0.010980857    0.251088540   -0.025799970
 464   Q   :    0.028661183   -0.007469020   -0.279527603
 465   Q   :   -0.183779298    0.130802791    0.150707607
 466   Q   :    0.154910024   -0.132471435    0.133842805
 467   Q   :   -0.043242294    0.154734736   -0.189619007
 468   Q   :    0.207990110   -0.017783351    0.152747750
 469   Q   :   -0.154462890   -0.132846971    0.042265674
 470   Q   :   -0.143171482   -0.112550315   -0.217032220
 471   Q   :    0.295992771    0.095797817   -0.027629375
 472   Q   :   -0.154605582    0.015646203    0.242312079
 473   Q   :    0.242297996   -0.066775220   -0.079394237
 474   Q   :   -0.100818877    0.087739750    0.277759813
 475   Q   :   -0.131243365   -0.018223993   -0.198527258
 476   Q   :   -0.116731824    0.088924083    0.257064879
 477   Q   :   -0.127210322   -0.160710947   -0.193928390
 478   Q   :    0.236582982    0.077229362   -0.067399378
 479   Q   :   -0.063118072    0.257364447   -0.023291794
 480   Q   :   -0.145311432   -0.196545861    0.123646273
 481   Q   :    0.205177381   -0.066998962   -0.100501978
 482   Q   :   -0.257231540   -0.125686745    0.064017618
 483   Q   :   -0.002577566    0.296342276   -0.087930312
 484   Q   :    0.256662311   -0.174308834    0.022715976
 485   Q   :   -0.020123572   -0.200385628    0.212754670
 486   Q   :   -0.185988702    0.187640674   -0.079377689
 487   Q   :    0.205719034   -0.000583776   -0.123115117
 488   Q   :   -0.268671128    0.022812766   -0.096766974
 489   Q   :    0.217029001    0.121589168   -0.102806887
 490   Q   :    0.050360058   -0.147757724    0.190551905
 491   Q   :    0.175976033   -0.252620465    0.078297648
 492   Q   :   -0.265294797   -0.051477624   -0.154232414
 493   Q   :    0.092319780    0.298670171    0.072136296
 494   Q   :    0.068522600    0.097304363    0.288476793
 495   Q   :    0.180335126    0.082430817   -0.245810358
 496   Q   :   -0.248961985   -0.186001650   -0.036895464
 497   Q   :    0.034579802   -0.217922596    0.098588852
 498   Q   :   -0.027228662    0.220443145    0.128930225
 499   Q   :   -0.010116046    0.001087876   -0.226219842
 500   Q   :    0.087814196    0.064344443    0.266851765
 501   Q   :   -0.077288859   -0.232776171   -0.092324802
 502   Q   :   -0.020784940    0.164753798   -0.170007469
 503   Q   :   -0.250195115    0.119311323   -0.005641716
 504   Q   :    0.196470897    0.099062259   -0.163168414
 505   Q   :    0.049375525   -0.208623068    0.164526814
 506   Q   :    0.248416157   -0.172761565   -0.052957708
 507   Q   :   -0.017756726    0.256125524   -0.045872406
 508   Q   :   -0.221690740   -0.088945327    0.106845446
 509   Q   :   -0.176019274   -0.027462655   -0.220952766
 510   Q   :    0.114171078   -0.178515339    0.169216819
 511   Q   :    0.053962637    0.206294663    0.056686919
 512   Q   :   -0.009000909   -0.141950146   -0.263427664
 513   Q   :   -0.069708466    0.265176208   -0.000594667
 514   Q   :    0.076116574   -0.138219417    0.252293050
 515   Q   :   -0.052831988    0.284040467   -0.110109458
 516   Q   :    0.230507487   -0.175731221   -0.034294218
 517   Q   :   -0.182601580   -0.107822324    0.142053576
 518   Q   :   -0.072442313   -0.188290457    0.187654975
 519   Q   :   -0.002469717    0.263682851    0.031601721
 520   Q   :    0.080571301   -0.076829231   -0.225692820
 521   Q   :   -0.165527316    0.077467878    0.169462479
 522   Q   :    0.224719492   -0.128194289    0.039104744
 523   Q   :   -0.067661640    0.037449373   -0.220328462
 524   Q   :    0.205845571    0.222260471   -0.076284250
 525   Q   :   -0.139267548   -0.171080395   -0.176613909
 526   Q   :   -0.071233441   -0.049501374    0.257479453
 527   Q   :   -0.010147870    0.147163654   -0.196423282
 528   Q   :    0.183376776    0.046492306    0.245418199
 529   Q   :   -0.165785294   -0.200681077   -0.051593208
 530   Q   :    0.220474140   -0.142451307   -0.053990425
 531   Q   :   -0.044098303    0.265437066   -0.018692248
 532   Q   :   -0.173402044   -0.123687989    0.068785172
 533   Q   :   -0.259956104   -0.183295748    0.060231948
 534   Q   :    0.020884634    0.131802368   -0.271482361
 535   Q   :    0.241648052    0.046810233    0.206699811
 536   Q   :    0.085046178    0.000912448    0.252529066
 537   Q   :    0.005814307   -0.170101062   -0.179228718
 538   Q   :   -0.092433991    0.163592915   -0.060971690
 539   Q   :    0.194905078    0.075016721    0.185929227
 540   Q   :   -0.045824152   -0.283299870   -0.087447893
 541   Q   :   -0.142260346    0.216620067   -0.101381839
 542   Q   :    0.138125777   -0.261349028    0.098471241
 543   Q   :    0.136457362    0.286714678    0.116025884
 544   Q   :   -0.271403633   -0.019312098   -0.213440553
 545   Q   :   -0.016527525    0.242332215    0.097104011
 546   Q   :   -0.151483286   -0.130828826   -0.197747519
 547   Q   :    0.160846696   -0.110951658    0.096593451
 548   Q   :    0.171836791   -0.112547809   -0.212967258
 549   Q   :    0.002484697    0.272343391    0.094753770
 550   Q   :   -0.171031084   -0.169204126    0.111264416
 551   Q   :   -0.153480071    0.059092912    0.216406862
 552   Q   :    0.176366792    0.139864823   -0.094314676
 553   Q   :   -0.016754704   -0.198000593   -0.117528984
 554   Q   :    0.273298157    0.063964354    0.060408303
 555   Q   :   -0.232711811    0.073283812    0.196374370
 556   Q   :   -0.046071643   -0.135946455   -0.262142062
 557   Q   :    0.182497212    0.065893718    0.196905426
 558   Q   :   -0.228281397    0.023239912   -0.005620164
 559   Q   :    0.053639366   -0.090049717   -0.190957116
 560   Q   :   -0.274010022   -0.126444464   -0.087098606
 561   Q   :    0.234001930   -0.000514794   -0.179052398
 562   Q   :    0.049641450    0.119367829    0.278326008
 563   Q   :   -0.138659147    0.197245260    0.072972655
 564   Q   :    0.274651424   -0.049765988    0.041991561
 565   Q   :   -0.126581679   -0.150532373   -0.113962891
 566   Q   :    0.197056705    0.166642954   -0.090991365
 567   Q   :   -0.238879802   -0.053353989   -0.098970582
 568   Q   :    0.040933607   -0.122228856    0.182258353
 569   Q   :    0.194847077    0.083274129    0.173740784
 570   Q   :    0.000930420    0.000812480   -0.267161860
 571   Q   :   -0.185114668   -0.075856637    0.089609551
 572   Q   :    0.107868858    0.090280823   -0.298647870
 573   Q   :   -0.114876855   -0.309126366    0.003367186
 574   Q   :    0.000223103    0.220806249    0.295435169
 575   Q   :   -0.122143779    0.112330018   -0.230316515
 576   Q   :   -0.014561436   -0.280948866    0.050406768
 577   Q   :    0.136881690    0.159729956    0.179622733
 578   Q   :   -0.185202681   -0.119810797    0.163096170
 579   Q   :   -0.012136346    0.042956812   -0.259409630
 580   Q   :    0.195414994    0.068291276    0.104336395
 581   Q   :   -0.257116358   -0.046924381    0.066371737
 582   Q   :    0.129922343   -0.065353597   -0.244501901
 583   Q   :    0.126955218    0.123613736    0.167898117
 584   Q   :    0.140189447   -0.188398031   -0.171324291
 585   Q   :   -0.248234521   -0.046686196    0.110667368
 586   Q   :    0.114651268    0.243638338    0.056618029
 587   Q   :   -0.291348426    0.063928221    0.005413350
 588   Q   :    0.117801826   -0.144606238   -0.222142335
 589   Q   :    0.163104485    0.077517143    0.227768395
 590   Q   :    0.257858254    0.129739568   -0.020825777
 591   Q   :   -0.168747905   -0.020435933    0.242342445
 592   Q   :   -0.083179189   -0.095554618   -0.227238896
 593   Q   :   -0.021978444   -0.134012576   -0.251540880
 594   Q   :   -0.168882433    0.212362512    0.089492766
 595   Q   :    0.194748587   -0.081865953    0.179091621
 596   Q   :   -0.258077853   -0.067381676    0.100401842
 597   Q   :    0.223051387   -0.147372301    0.100257679
 598   Q   :    0.026277089    0.224914193   -0.184361774
 599   Q   :   -0.212680097   -0.010885153   -0.218649588
 600   Q   :    0.155635755   -0.221192233    0.083204965
 601   Q   :    0.054142947    0.236977297    0.134950255
 602   Q   :   -0.062295605    0.002644423   -0.273673452
 603   Q   :   -0.131063555    0.174166290    0.201475025
 604   Q   :    0.187592397   -0.167658001    0.065670521
 605   Q   :    0.220884667    0.029327334   -0.123821731
 606   Q   :   -0.265307602    0.000303168   -0.083912515
 607   Q   :    0.048417551   -0.027765785    0.207110510
 608   Q   :   -0.263567963    0.038242284   -0.091609377
 609   Q   :    0.080030041   -0.181648990    0.192341317
 610   Q   :    0.198421959    0.131841649   -0.101425597

Difference to translation invariance:
           :   -0.0000405578   -0.0003688909   -0.0000981197

Difference to rotation invariance:
           :    0.0047029637   -0.0007145053   -0.0101196164

Norm of the cartesian gradient     ...    6.3123812437
RMS gradient                       ...    0.1475596702
MAX gradient                       ...    0.3481708227

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

Total SCF gradient time            ...      159.695 sec

One electron gradient       ....      22.194 sec  ( 13.9%)
RI-J Coulomb gradient       ....       8.634 sec  (  5.4%)
COSX gradient               ....      96.740 sec  ( 60.6%)
XC gradient                 ....      13.495 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 673.0 MB

                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final073.orca.gbw
Electron density                                ... final073.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.127686, 21.293299 22.141024)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.41106      -1.70110       0.14021
Nuclear contribution   :     -7.88051      16.65675      -0.53184
                        -----------------------------------------
Total Dipole Moment    :     -7.46946      14.95565      -0.39163
                        -----------------------------------------
Magnitude (a.u.)       :     16.72177
Magnitude (Debye)      :     42.50336



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002329     0.001444     0.001346 
Rotational constants in MHz :    69.811399    43.285860    40.353916 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    12.777461    -2.653832   -10.455201 
x,y,z [Debye]:    32.477726    -6.745504   -26.575009 

 

Timings for individual modules:

Sum of individual times         ...      692.094 sec (=  11.535 min)
GTO integral calculation        ...       11.984 sec (=   0.200 min)   1.7 %
SCF iterations                  ...      515.914 sec (=   8.599 min)  74.5 %
SCF Gradient evaluation         ...      164.196 sec (=   2.737 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 39 seconds 199 msec
