
                                 *****************
                                 * 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 = final093.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.28  9.83  12.46  #1
| 28>   H  9.8  8.87  12.06  #2
| 29>   H  9.54  10.57  12.73  #3
| 30>   C  11.2  10.45  11.39  #4
| 31>   H  11.45  11.42  11.8  #5
| 32>   H  12.09  9.86  11.27  #6
| 33>   C  10.57  10.5  9.95  #7
| 34>   H  9.6  10.95  10  #8
| 35>   H  10.32  9.51  9.52  #9
| 36>   C  11.43  11.24  8.91  #10
| 37>   H  10.98  11.27  7.92  #11
| 38>   H  12.36  10.74  8.75  #12
| 39>   O  11.71  12.58  9.37  #13
| 40>   H  12.22  13.04  8.7  #14
| 41>   O  11.06  9.43  13.6  #15
| 42>   H  11.48  10.2  13.99  #16
| 43>   O  7.56  10.43  8.03  #17
| 44>   H  7.92  10.1  7.19  #18
| 45>   H  7.56  9.69  8.67  #19
| 46>   O  11.2  11.42  5.67  #20
| 47>   H  11.96  11.2  5.14  #21
| 48>   H  11.24  12.34  5.4  #22
| 49>   O  12.28  7.76  8.31  #23
| 50>   H  11.73  8.2  7.6  #24
| 51>   H  12.11  6.81  8.4  #25
| 52>   O  11.53  11.91  14.84  #26
| 53>   H  11.19  11.5  15.68  #27
| 54>   H  10.96  12.67  14.66  #28
| 55>   O  10.75  7.4  15.5  #29
| 56>   H  10.88  7.95  14.69  #30
| 57>   H  11.62  7.26  15.78  #31
| 58>   O  15.55  10.95  8.92  #32
| 59>   H  15  10.34  9.38  #33
| 60>   H  16.24  11.13  9.57  #34
| 61>   O  7.87  9.96  5.13  #35
| 62>   H  8.09  9.27  4.51  #36
| 63>   H  7.06  10.3  4.65  #37
| 64>   O  9.88  4.82  14.8  #38
| 65>   H  9.06  5.13  14.35  #39
| 66>   H  10.09  5.52  15.45  #40
| 67>   O  13.46  6.83  16.15  #41
| 68>   H  13.55  6.92  17.12  #42
| 69>   H  13.08  5.93  16.03  #43
| 70>   O  4.9  10.95  7.31  #44
| 71>   H  5.84  10.83  7.6  #45
| 72>   H  4.32  11.15  8.04  #46
| 73>   O  6.91  11.38  13.75  #47
| 74>   H  7.22  11.09  14.65  #48
| 75>   H  6.86  10.63  13.12  #49
| 76>   O  8.72  6.37  11.16  #50
| 77>   H  9.6  6.55  11.52  #51
| 78>   H  8.15  6.14  11.95  #52
| 79>   O  11.2  6.03  12.19  #53
| 80>   H  11.98  6.61  11.99  #54
| 81>   H  11.09  6.14  13.14  #55
| 82>   O  8.28  13.29  12.42  #56
| 83>   H  7.6  13.99  12.2  #57
| 84>   H  7.83  12.57  12.94  #58
| 85>   O  13.62  4.38  9.66  #59
| 86>   H  13.36  4.2  10.61  #60
| 87>   H  12.78  4.67  9.3  #61
| 88>   O  13.38  8.07  5.35  #62
| 89>   H  12.48  8.05  5.61  #63
| 90>   H  13.82  7.71  6.1  #64
| 91>   O  6.97  8.17  9.89  #65
| 92>   H  6.32  7.65  9.36  #66
| 93>   H  7.72  7.58  10.17  #67
| 94>   O  14.34  8.56  9.77  #68
| 95>   H  14.07  8.3  10.66  #69
| 96>   H  13.52  8.39  9.29  #70
| 97>   O  14.57  8.98  14.73  #71
| 98>   H  14.19  9.88  14.77  #72
| 99>   H  13.97  8.35  15.09  #73
|100>   O  12.99  14.65  15.15  #74
|101>   H  12.61  13.93  15.75  #75
|102>   H  13.83  14.71  15.59  #76
|103>   O  11.55  12.2  2.64  #77
|104>   H  10.61  12.04  2.84  #78
|105>   H  12.01  11.57  3.13  #79
|106>   O  11.97  14.11  5.07  #80
|107>   H  12.77  14.03  4.51  #81
|108>   H  12.13  14.11  6.06  #82
|109>   O  9.26  13.69  9.77  #83
|110>   H  10.14  13.24  9.77  #84
|111>   H  8.83  13.26  10.53  #85
|112>   O  10.23  14.11  14.26  #86
|113>   H  9.55  13.84  13.61  #87
|114>   H  10.96  14.54  13.79  #88
|115>   O  14.39  11.76  14.31  #89
|116>   H  13.49  12.04  14.46  #90
|117>   H  14.83  11.98  15.12  #91
|118>   O  10.7  8.43  6.36  #92
|119>   H  10.4  9.34  6.15  #93
|120>   H  9.91  7.91  6.35  #94
|121>   O  12.57  14.64  7.83  #95
|122>   H  13.5  14.57  8.1  #96
|123>   H  12.18  15.21  8.55  #97
|124>   O  10.24  9.75  16.97  #98
|125>   H  10.74  9.91  17.78  #99
|126>   H  10.39  8.83  16.69  #100
|127>   O  11.27  5.25  8.47  #101
|128>   H  11.43  4.67  7.68  #102
|129>   H  10.39  5.04  8.85  #103
|130>   O  13.47  10.75  4.21  #104
|131>   H  13.88  10.73  3.32  #105
|132>   H  13.58  9.84  4.54  #106
|133>   Q  0.6645  1.77$  8.46$  15.43$
|134>   Q  0.6645  0.5$  8.05$  14.48$
|135>   Q  -1.3290  0.9$  8.35$  15.19$
|136>   Q  0.6645  12.73$  9.41$  18.81$
|137>   Q  0.6645  12.25$  10.62$  19.51$
|138>   Q  -1.3290  12.59$  10.24$  18.89$
|139>   Q  0.6645  2.26$  4.9$  10.31$
|140>   Q  0.6645  2.35$  3.72$  11.26$
|141>   Q  -1.3290  2.66$  4.3$  10.74$
|142>   Q  0.6645  13.88$  3.14$  18.97$
|143>   Q  0.6645  14.86$  2.09$  18.47$
|144>   Q  -1.3290  14.41$  2.81$  18.41$
|145>   Q  0.6645  20.34$  9.19$  13.31$
|146>   Q  0.6645  18.86$  8.63$  13.25$
|147>   Q  -1.3290  19.71$  8.61$  13.22$
|148>   Q  0.6645  5.65$  11.75$  9.71$
|149>   Q  0.6645  4.9$  10.76$  10.56$
|150>   Q  -1.3290  4.99$  11.47$  10.14$
|151>   Q  0.6645  18.03$  15.48$  11.28$
|152>   Q  0.6645  17.11$  14.27$  11.43$
|153>   Q  -1.3290  17.85$  14.66$  11.34$
|154>   Q  0.6645  11.39$  8.61$  21.22$
|155>   Q  0.6645  10.32$  8.61$  20.2$
|156>   Q  -1.3290  11.09$  8.47$  20.46$
|157>   Q  0.6645  7.21$  16.95$  13.06$
|158>   Q  0.6645  7.57$  17.49$  14.51$
|159>   Q  -1.3290  7.32$  17.51$  13.71$
|160>   Q  0.6645  8.89$  11.49$  4.29$
|161>   Q  0.6645  8.65$  13$  3.99$
|162>   Q  -1.3290  8.73$  12.16$  3.79$
|163>   Q  0.6645  12.55$  13.36$  17.75$
|164>   Q  0.6645  13.75$  13.82$  18.22$
|165>   Q  -1.3290  13.34$  13.46$  17.66$
|166>   Q  0.6645  17.93$  9.93$  6.94$
|167>   Q  0.6645  16.33$  10.08$  7.18$
|168>   Q  -1.3290  17.09$  9.93$  6.76$
|169>   Q  0.6645  1.83$  14.77$  6.66$
|170>   Q  0.6645  2.29$  15.65$  7.77$
|171>   Q  -1.3290  2.4$  15.04$  7.24$
|172>   Q  0.6645  11.89$  18.02$  15.16$
|173>   Q  0.6645  11.81$  16.43$  15.27$
|174>   Q  -1.3290  11.53$  17.24$  15.08$
|175>   Q  0.6645  14.45$  13.62$  11.94$
|176>   Q  0.6645  14.91$  12.67$  12.92$
|177>   Q  -1.3290  15.04$  13.2$  12.32$
|178>   Q  0.6645  11.8$  4.32$  12.11$
|179>   Q  0.6645  11.51$  3.17$  11.17$
|180>   Q  -1.3290  11.96$  3.6$  11.73$
|181>   Q  0.6645  13.29$  1.06$  10.54$
|182>   Q  0.6645  14.31$  0.61$  9.43$
|183>   Q  -1.3290  13.54$  0.69$  9.8$
|184>   Q  0.6645  16.41$  9.43$  13.67$
|185>   Q  0.6645  17.26$  9.9$  12.48$
|186>   Q  -1.3290  17.11$  9.51$  13.23$
|187>   Q  0.6645  6.45$  5.23$  7.03$
|188>   Q  0.6645  6.96$  4.89$  8.43$
|189>   Q  -1.3290  6.37$  5.04$  7.85$
|190>   Q  0.6645  17.91$  9.22$  18.66$
|191>   Q  0.6645  16.27$  9.63$  18.63$
|192>   Q  -1.3290  17.11$  9.47$  18.93$
|193>   Q  0.6645  2.63$  10.6$  11.03$
|194>   Q  0.6645  1.47$  10.88$  12.06$
|195>   Q  -1.3290  2.19$  11.08$  11.6$
|196>   Q  0.6645  19.81$  10.32$  4.88$
|197>   Q  0.6645  19.62$  11.69$  5.71$
|198>   Q  -1.3290  19.96$  10.91$  5.5$
|199>   Q  0.6645  4.07$  6.77$  12.88$
|200>   Q  0.6645  3.36$  7.99$  13.56$
|201>   Q  -1.3290  3.64$  7.5$  12.9$
|202>   Q  0.6645  11.57$  2.17$  6.81$
|203>   Q  0.6645  10.07$  2.69$  6.65$
|204>   Q  -1.3290  10.92$  2.74$  6.78$
|205>   Q  0.6645  13.98$  4.44$  13.28$
|206>   Q  0.6645  15.08$  4.29$  12.31$
|207>   Q  -1.3290  14.62$  4.72$  12.84$
|208>   Q  0.6645  20$  11.63$  9.9$
|209>   Q  0.6645  19.89$  10.09$  10.2$
|210>   Q  -1.3290  19.96$  10.91$  10.41$
|211>   Q  0.6645  16.29$  11.5$  16.98$
|212>   Q  0.6645  17.11$  11.89$  15.7$
|213>   Q  -1.3290  16.61$  12.03$  16.4$
|214>   Q  0.6645  20.42$  9.07$  7.9$
|215>   Q  0.6645  19.79$  10.12$  7.14$
|216>   Q  -1.3290  19.75$  9.52$  7.69$
|217>   Q  0.6645  14$  17.36$  7.26$
|218>   Q  0.6645  14.26$  17.31$  8.72$
|219>   Q  -1.3290  14.23$  17.71$  7.96$
|220>   Q  0.6645  4.14$  12.45$  17.25$
|221>   Q  0.6645  3.11$  11.44$  17.75$
|222>   Q  -1.3290  3.37$  12.19$  17.45$
|223>   Q  0.6645  10.68$  2.28$  9.08$
|224>   Q  0.6645  9.97$  1.5$  10.29$
|225>   Q  -1.3290  10.3$  2.18$  9.89$
|226>   Q  0.6645  16.24$  5.11$  6.02$
|227>   Q  0.6645  16.52$  4.97$  7.38$
|228>   Q  -1.3290  16.7$  4.82$  6.59$
|229>   Q  0.6645  2.62$  14.52$  11.78$
|230>   Q  0.6645  2.06$  13.18$  11.41$
|231>   Q  -1.3290  2.05$  14$  11.44$
|232>   Q  0.6645  18.88$  9.16$  2.77$
|233>   Q  0.6645  18.31$  8.84$  4.04$
|234>   Q  -1.3290  18.79$  9.26$  3.58$
|235>   Q  0.6645  19.16$  13.72$  9.91$
|236>   Q  0.6645  20.42$  13.99$  9.05$
|237>   Q  -1.3290  19.71$  13.58$  9.28$
|238>   Q  0.6645  18.22$  12.9$  17.56$
|239>   Q  0.6645  18.26$  12.9$  19.09$
|240>   Q  -1.3290  18.58$  13.05$  18.32$
|241>   Q  0.6645  21.1$  11.13$  13.44$
|242>   Q  0.6645  20.95$  10.65$  11.97$
|243>   Q  -1.3290  21.34$  10.75$  12.74$
|244>   Q  0.6645  12.47$  0.66$  16.69$
|245>   Q  0.6645  13.01$  2.09$  17.24$
|246>   Q  -1.3290  12.57$  1.54$  16.74$
|247>   Q  0.6645  16.86$  19.98$  12.03$
|248>   Q  0.6645  16$  19.09$  12.97$
|249>   Q  -1.3290  16.15$  19.66$  12.36$
|250>   Q  0.6645  9.41$  20.7$  5.05$
|251>   Q  0.6645  10.95$  20.82$  4.82$
|252>   Q  -1.3290  10.13$  20.86$  4.6$
|253>   Q  0.6645  6.43$  0.08$  8.38$
|254>   Q  0.6645  6.03$  1.35$  9.29$
|255>   Q  -1.3290  6.21$  0.92$  8.55$
|256>   Q  0.6645  5.59$  4.55$  18.5$
|257>   Q  0.6645  5.29$  4.04$  17.08$
|258>   Q  -1.3290  5.26$  4.57$  17.73$
|259>   Q  0.6645  15.1$  9.45$  16.7$
|260>   Q  0.6645  14.33$  10.4$  17.62$
|261>   Q  -1.3290  14.99$  10.01$  17.33$
|262>   Q  0.6645  16.1$  15.56$  0.79$
|263>   Q  0.6645  16.69$  14.97$  2.15$
|264>   Q  -1.3290  16.08$  15.23$  1.61$
|265>   Q  0.6645  12.54$  7.07$  19.4$
|266>   Q  0.6645  14$  6.71$  19.19$
|267>   Q  -1.3290  13.25$  6.96$  18.94$
|268>   Q  0.6645  7.65$  9.8$  19.64$
|269>   Q  0.6645  8.9$  10.23$  20.34$
|270>   Q  -1.3290  8.35$  9.64$  20.04$
|271>   Q  0.6645  12.43$  12.11$  21.25$
|272>   Q  0.6645  11.6$  11.12$  22.34$
|273>   Q  -1.3290  12.09$  11.36$  21.58$
|274>   Q  0.6645  19.95$  6.23$  7.82$
|275>   Q  0.6645  19.46$  5.96$  9.23$
|276>   Q  -1.3290  19.92$  5.8$  8.55$
|277>   Q  0.6645  6.64$  5.47$  13.77$
|278>   Q  0.6645  7.5$  6.69$  14.3$
|279>   Q  -1.3290  7.32$  6.01$  13.8$
|280>   Q  0.6645  14.71$  3.05$  8.99$
|281>   Q  0.6645  15.54$  2.43$  7.87$
|282>   Q  -1.3290  15.33$  2.58$  8.68$
|283>   Q  0.6645  19.96$  17.18$  10.06$
|284>   Q  0.6645  20.06$  18.52$  9.34$
|285>   Q  -1.3290  19.84$  17.72$  9.43$
|286>   Q  0.6645  16.51$  21.95$  10.12$
|287>   Q  0.6645  16.36$  20.38$  9.6$
|288>   Q  -1.3290  16.27$  21.26$  9.62$
|289>   Q  0.6645  11.68$  15.98$  2.82$
|290>   Q  0.6645  11.29$  17.11$  3.61$
|291>   Q  -1.3290  11.13$  16.56$  3.06$
|292>   Q  0.6645  7.3$  13.26$  0.32$
|293>   Q  0.6645  8.57$  13.3$  1.36$
|294>   Q  -1.3290  8.15$  13.27$  0.57$
|295>   Q  0.6645  4.64$  4.06$  7.82$
|296>   Q  0.6645  4.53$  2.55$  7.71$
|297>   Q  -1.3290  4.26$  3.33$  7.64$
|298>   Q  0.6645  18.74$  14.38$  3.6$
|299>   Q  0.6645  17.4$  14.73$  4.37$
|300>   Q  -1.3290  18.08$  14.86$  3.83$
|301>   Q  0.6645  0.51$  8.65$  8.72$
|302>   Q  0.6645  1.39$  8.62$  9.85$
|303>   Q  -1.3290  0.7$  8.43$  9.45$
|304>   Q  0.6645  8.81$  14.12$  15.62$
|305>   Q  0.6645  8.98$  13.37$  16.84$
|306>   Q  -1.3290  8.52$  13.68$  16.24$
|307>   Q  0.6645  4.77$  8.19$  4.82$
|308>   Q  0.6645  4.34$  6.77$  5.15$
|309>   Q  -1.3290  4.74$  7.5$  5.32$
|310>   Q  0.6645  15.03$  6.17$  4.68$
|311>   Q  0.6645  14.98$  4.84$  4.02$
|312>   Q  -1.3290  14.78$  5.39$  4.66$
|313>   Q  0.6645  5.93$  11.31$  18.89$
|314>   Q  0.6645  5.9$  10.65$  20.25$
|315>   Q  -1.3290  5.83$  10.67$  19.42$
|316>   Q  0.6645  4.99$  7.85$  7.47$
|317>   Q  0.6645  5.13$  6.52$  8.21$
|318>   Q  -1.3290  5.01$  7.35$  8.14$
|319>   Q  0.6645  19.42$  11.05$  14.94$
|320>   Q  0.6645  18.23$  10.82$  13.95$
|321>   Q  -1.3290  18.71$  11.26$  14.51$
|322>   Q  0.6645  6.29$  8.96$  11.13$
|323>   Q  0.6645  5.3$  8.73$  12.3$
|324>   Q  -1.3290  5.81$  9.19$  11.8$
|325>   Q  0.6645  7.07$  11.49$  2.75$
|326>   Q  0.6645  5.77$  10.83$  3.14$
|327>   Q  -1.3290  6.3$  11.23$  2.62$
|328>   Q  0.6645  11.13$  6.32$  21.05$
|329>   Q  0.6645  11.93$  5.53$  22.12$
|330>   Q  -1.3290  11.32$  5.64$  21.53$
|331>   Q  0.6645  3.62$  9.87$  15.15$
|332>   Q  0.6645  3.43$  8.95$  16.32$
|333>   Q  -1.3290  3.45$  9.13$  15.5$
|334>   Q  0.6645  15.17$  10.05$  1.05$
|335>   Q  0.6645  13.71$  10.51$  0.9$
|336>   Q  -1.3290  14.51$  10.52$  1.19$
|337>   Q  0.6645  10.49$  4.49$  2.65$
|338>   Q  0.6645  11.54$  4.03$  3.6$
|339>   Q  -1.3290  11.19$  4.05$  2.85$
|340>   Q  0.6645  16.39$  14.21$  15.48$
|341>   Q  0.6645  15.96$  14.49$  13.97$
|342>   Q  -1.3290  16.17$  14.66$  14.78$
|343>   Q  0.6645  13.84$  8.05$  13.07$
|344>   Q  0.6645  14.26$  6.66$  12.61$
|345>   Q  -1.3290  13.88$  7.42$  12.54$
|346>   Q  0.6645  4.14$  7.95$  18.66$
|347>   Q  0.6645  5.15$  9.09$  18.4$
|348>   Q  -1.3290  4.73$  8.37$  18.23$
|349>   Q  0.6645  3.15$  15.37$  13.61$
|350>   Q  0.6645  3.44$  16.39$  12.62$
|351>   Q  -1.3290  3.51$  15.62$  12.89$
|352>   Q  0.6645  20.14$  7.73$  11.52$
|353>   Q  0.6645  20.85$  7.35$  10.29$
|354>   Q  -1.3290  20.18$  7.46$  10.76$
|355>   Q  0.6645  9.31$  12.33$  21.3$
|356>   Q  0.6645  10.6$  11.54$  20.83$
|357>   Q  -1.3290  9.8$  11.83$  20.8$
|358>   Q  0.6645  16.94$  8.29$  5.64$
|359>   Q  0.6645  17.81$  6.99$  5.4$
|360>   Q  -1.3290  17.27$  7.64$  5.23$
|361>   Q  0.6645  13.3$  0.72$  13.4$
|362>   Q  0.6645  12.71$  1.84$  12.67$
|363>   Q  -1.3290  12.77$  1.05$  12.85$
|364>   Q  0.6645  6.59$  7.29$  2.89$
|365>   Q  0.6645  6.58$  8.68$  2.18$
|366>   Q  -1.3290  6.82$  8.11$  2.75$
|367>   Q  0.6645  10.29$  16.93$  10.61$
|368>   Q  0.6645  10.24$  15.51$  10.2$
|369>   Q  -1.3290  10.45$  16.31$  10.1$
|370>   Q  0.6645  10.42$  8.75$  1.62$
|371>   Q  0.6645  11.85$  9.08$  2.15$
|372>   Q  -1.3290  11.16$  9.17$  1.65$
|373>   Q  0.6645  18.27$  11.88$  11.31$
|374>   Q  0.6645  16.83$  12.18$  11.66$
|375>   Q  -1.3290  17.52$  11.7$  11.53$
|376>   Q  0.6645  3.42$  8.38$  11.01$
|377>   Q  0.6645  3.77$  8.62$  9.51$
|378>   Q  -1.3290  3.36$  8.73$  10.24$
|379>   Q  0.6645  17.61$  2.68$  17.54$
|380>   Q  0.6645  16.19$  3.19$  17.22$
|381>   Q  -1.3290  17$  3.04$  17.06$
|382>   Q  0.6645  13.93$  7.92$  3.6$
|383>   Q  0.6645  13.86$  6.96$  2.44$
|384>   Q  -1.3290  14.07$  7.69$  2.8$
|385>   Q  0.6645  6.12$  13.1$  5.35$
|386>   Q  0.6645  5.97$  12.47$  6.82$
|387>   Q  -1.3290  6.31$  12.95$  6.18$
|388>   Q  0.6645  11.73$  4.12$  14.77$
|389>   Q  0.6645  12.83$  3.41$  15.45$
|390>   Q  -1.3290  12.51$  4.04$  14.98$
|391>   Q  0.6645  6.7$  2.81$  15.55$
|392>   Q  0.6645  5.28$  2.77$  15$
|393>   Q  -1.3290  5.85$  2.77$  15.59$
|394>   Q  0.6645  17.01$  4.41$  10.95$
|395>   Q  0.6645  16.28$  3.22$  10.3$
|396>   Q  -1.3290  16.4$  3.78$  10.9$
|397>   Q  0.6645  8.36$  7.32$  0.14$
|398>   Q  0.6645  8.19$  7.49$  1.63$
|399>   Q  -1.3290  8.63$  7.33$  0.93$
|400>   Q  0.6645  8.91$  3.74$  9.57$
|401>   Q  0.6645  8.56$  5.25$  9.96$
|402>   Q  -1.3290  8.56$  4.52$  9.47$
|403>   Q  0.6645  16.25$  5.2$  13.65$
|404>   Q  0.6645  17.46$  5.92$  13.01$
|405>   Q  -1.3290  17$  5.59$  13.65$
|406>   Q  0.6645  13.6$  16.44$  19.39$
|407>   Q  0.6645  14.98$  16.62$  18.73$
|408>   Q  -1.3290  14.15$  16.81$  18.86$
|409>   Q  0.6645  2.18$  12.62$  7.74$
|410>   Q  0.6645  2.19$  11.73$  8.9$
|411>   Q  -1.3290  2.03$  11.9$  8.11$
|412>   Q  0.6645  8.03$  4.63$  3.84$
|413>   Q  0.6645  8.15$  3.9$  5.18$
|414>   Q  -1.3290  7.9$  4.5$  4.67$
|415>   Q  0.6645  5.63$  7.5$  16.23$
|416>   Q  0.6645  6.95$  6.97$  16.58$
|417>   Q  -1.3290  6.44$  7.4$  16.1$
|418>   Q  0.6645  14.97$  18.36$  14.17$
|419>   Q  0.6645  15.48$  17.01$  14.72$
|420>   Q  -1.3290  15.55$  17.74$  14.36$
|421>   Q  0.6645  9.68$  14.98$  4.55$
|422>   Q  0.6645  8.75$  14.32$  5.51$
|423>   Q  -1.3290  8.96$  14.61$  4.78$
|424>   Q  0.6645  13.08$  20.67$  9.21$
|425>   Q  0.6645  13.27$  19.32$  8.53$
|426>   Q  -1.3290  12.83$  19.95$  8.86$
|427>   Q  0.6645  14$  13.73$  20.7$
|428>   Q  0.6645  12.61$  14.53$  20.47$
|429>   Q  -1.3290  13.18$  13.84$  20.4$
|430>   Q  0.6645  10.53$  17.03$  13.2$
|431>   Q  0.6645  10.96$  18.26$  12.23$
|432>   Q  -1.3290  10.46$  17.59$  12.54$
|433>   Q  0.6645  4.78$  4.21$  12.6$
|434>   Q  0.6645  4.54$  4.73$  14.1$
|435>   Q  -1.3290  4.88$  4.73$  13.33$
|436>   Q  0.6645  6.9$  19.77$  10.01$
|437>   Q  0.6645  6.39$  18.63$  10.84$
|438>   Q  -1.3290  6.6$  19.4$  10.69$
|439>   Q  0.6645  16.9$  17.22$  13.01$
|440>   Q  0.6645  16.96$  17.85$  11.6$
|441>   Q  -1.3290  17$  17.2$  12.16$
|442>   Q  0.6645  16.11$  14.32$  17.7$
|443>   Q  0.6645  16.96$  15.51$  17.28$
|444>   Q  -1.3290  16.34$  15.1$  17.75$
|445>   Q  0.6645  12.9$  15.03$  13.18$
|446>   Q  0.6645  12.94$  15.76$  11.86$
|447>   Q  -1.3290  12.73$  15.15$  12.36$
|448>   Q  0.6645  14.95$  7.01$  8.98$
|449>   Q  0.6645  14.85$  5.5$  9.13$
|450>   Q  -1.3290  15.16$  6.18$  8.8$
|451>   Q  0.6645  5.71$  15$  3.07$
|452>   Q  0.6645  4.72$  15.05$  4.23$
|453>   Q  -1.3290  5.18$  14.65$  3.63$
|454>   Q  0.6645  13.72$  20.36$  4.83$
|455>   Q  0.6645  13.33$  20.6$  6.19$
|456>   Q  -1.3290  13.24$  20.23$  5.48$
|457>   Q  0.6645  18.9$  14.21$  12.75$
|458>   Q  0.6645  18.96$  13.09$  13.77$
|459>   Q  -1.3290  19.1$  13.86$  13.5$
|460>   Q  0.6645  3.65$  14.27$  8.78$
|461>   Q  0.6645  4.35$  13.45$  9.88$
|462>   Q  -1.3290  4.16$  14.16$  9.43$
|463>   Q  0.6645  15.68$  8.06$  1.25$
|464>   Q  0.6645  16.95$  8.25$  0.49$
|465>   Q  -1.3290  16.13$  8.11$  0.57$
|466>   Q  0.6645  11.9$  4.06$  5.75$
|467>   Q  0.6645  13.02$  4.94$  5.1$
|468>   Q  -1.3290  12.24$  4.73$  5.32$
|469>   Q  0.6645  8.69$  1.27$  5.5$
|470>   Q  0.6645  7.72$  1.61$  6.79$
|471>   Q  -1.3290  8.39$  1.71$  6.19$
|472>   Q  0.6645  8.41$  6.66$  18.78$
|473>   Q  0.6645  8.93$  8.04$  18.41$
|474>   Q  -1.3290  8.85$  7.21$  18.31$
|475>   Q  0.6645  15.47$  13.08$  8.78$
|476>   Q  0.6645  15.9$  13.99$  7.67$
|477>   Q  -1.3290  15.51$  13.79$  8.36$
|478>   Q  0.6645  16.15$  13.76$  5.78$
|479>   Q  0.6645  15.74$  15.32$  5.61$
|480>   Q  -1.3290  16.26$  14.64$  5.76$
|481>   Q  0.6645  6.29$  10.26$  0.97$
|482>   Q  0.6645  7.17$  9.46$  -0.05$
|483>   Q  -1.3290  6.47$  9.62$  0.42$
|484>   Q  0.6645  8.41$  14.58$  8.25$
|485>   Q  0.6645  7.31$  14.26$  7.21$
|486>   Q  -1.3290  7.88$  14.76$  7.6$
|487>   Q  0.6645  7.6$  17.2$  3.28$
|488>   Q  0.6645  7.77$  15.68$  3.61$
|489>   Q  -1.3290  7.42$  16.36$  3.27$
|490>   Q  0.6645  18.28$  4.18$  16.01$
|491>   Q  0.6645  18.28$  4.84$  14.64$
|492>   Q  -1.3290  18.65$  4.41$  15.28$
|493>   Q  0.6645  11.92$  20.61$  11.68$
|494>   Q  0.6645  12.62$  19.51$  10.95$
|495>   Q  -1.3290  12.2$  19.84$  11.59$
|496>   Q  0.6645  16.5$  6.3$  16.3$
|497>   Q  0.6645  17.86$  6.87$  16.46$
|498>   Q  -1.3290  17.09$  6.68$  16.72$
|499>   Q  0.6645  11.56$  16.33$  21.39$
|500>   Q  0.6645  11.43$  16.28$  19.93$
|501>   Q  -1.3290  11.8$  16.14$  20.63$
|502>   Q  0.6645  9.13$  1.91$  16.81$
|503>   Q  0.6645  10.51$  1.71$  17.28$
|504>   Q  -1.3290  9.7$  1.7$  17.37$
|505>   Q  0.6645  1.51$  14.02$  15.08$
|506>   Q  0.6645  2.78$  13.21$  14.85$
|507>   Q  -1.3290  2.3$  13.9$  14.84$
|508>   Q  0.6645  4.71$  1.82$  11.09$
|509>   Q  0.6645  4.44$  2.94$  10.11$
|510>   Q  -1.3290  4.9$  2.34$  10.46$
|511>   Q  0.6645  16.74$  6.15$  10.19$
|512>   Q  0.6645  18.09$  6.86$  10.47$
|513>   Q  -1.3290  17.52$  6.24$  10.54$
|514>   Q  0.6645  10.58$  17.41$  1.3$
|515>   Q  0.6645  9.5$  17.13$  0.31$
|516>   Q  -1.3290  10.23$  17.46$  0.55$
|517>   Q  0.6645  6.96$  9.37$  15.99$
|518>   Q  0.6645  8.33$  9.96$  16.39$
|519>   Q  -1.3290  7.53$  9.98$  16.1$
|520>   Q  0.6645  3.96$  14.5$  19.32$
|521>   Q  0.6645  3.9$  12.99$  19.03$
|522>   Q  -1.3290  3.95$  13.66$  19.5$
|523>   Q  0.6645  9.99$  20.62$  10.59$
|524>   Q  0.6645  10.88$  20.49$  9.41$
|525>   Q  -1.3290  10.28$  20.85$  9.88$
|526>   Q  0.6645  6.52$  6$  20.61$
|527>   Q  0.6645  6.57$  7.4$  20.18$
|528>   Q  -1.3290  6.92$  6.71$  20.42$
|529>   Q  0.6645  7.62$  20.2$  7.47$
|530>   Q  0.6645  8.42$  20.8$  8.72$
|531>   Q  -1.3290  7.73$  20.57$  8.28$
|532>   Q  0.6645  8.82$  1.65$  14.77$
|533>   Q  0.6645  9.28$  3.24$  14.89$
|534>   Q  -1.3290  8.79$  2.5$  15.01$
|535>   Q  0.6645  18.23$  13.8$  6.07$
|536>   Q  0.6645  18.96$  13.33$  7.33$
|537>   Q  -1.3290  18.83$  13.38$  6.48$
|538>   Q  0.6645  17.64$  6.65$  3.19$
|539>   Q  0.6645  18.46$  5.43$  3.32$
|540>   Q  -1.3290  17.76$  5.84$  3.15$
|541>   Q  0.6645  3.8$  4.99$  16.23$
|542>   Q  0.6645  2.73$  4.25$  15.36$
|543>   Q  -1.3290  3.29$  4.85$  15.53$
|544>   Q  0.6645  9.08$  16.53$  7.18$
|545>   Q  0.6645  10.03$  17.18$  8.23$
|546>   Q  -1.3290  9.63$  17.11$  7.47$
|547>   Q  0.6645  18.7$  5.49$  6.64$
|548>   Q  0.6645  19.46$  5.18$  5.39$
|549>   Q  -1.3290  19.18$  5.68$  5.98$
|550>   Q  0.6645  19.73$  7.07$  15.02$
|551>   Q  0.6645  19.65$  6.1$  16.13$
|552>   Q  -1.3290  19.64$  6.87$  15.83$
|553>   Q  0.6645  5.84$  15.3$  12.39$
|554>   Q  0.6645  6.59$  15.93$  11.1$
|555>   Q  -1.3290  6.51$  15.57$  11.92$
|556>   Q  0.6645  9.88$  17.17$  18.29$
|557>   Q  0.6645  9.15$  16.27$  19.37$
|558>   Q  -1.3290  9.74$  16.48$  18.81$
|559>   Q  0.6645  5.57$  15.67$  5.99$
|560>   Q  0.6645  4.02$  15.45$  6.33$
|561>   Q  -1.3290  4.72$  15.8$  5.94$
|562>   Q  0.6645  9.4$  -0.46$  13.5$
|563>   Q  0.6645  10.51$  0.5$  13.94$
|564>   Q  -1.3290  9.79$  0.07$  14.03$
|565>   Q  0.6645  1.62$  5.92$  14.52$
|566>   Q  0.6645  1.91$  6.18$  13.07$
|567>   Q  -1.3290  1.43$  5.91$  13.71$
|568>   Q  0.6645  15.76$  13.7$  0.45$
|569>   Q  0.6645  14.96$  12.34$  0.65$
|570>   Q  -1.3290  15.26$  13.02$  0.2$
|571>   Q  0.6645  3.77$  11.42$  13.4$
|572>   Q  0.6645  4.96$  12.05$  14.13$
|573>   Q  -1.3290  4.2$  11.64$  14.08$
|574>   Q  0.6645  4.02$  16.7$  15.11$
|575>   Q  0.6645  2.94$  15.75$  15.63$
|576>   Q  -1.3290  3.45$  16.41$  15.69$
|577>   Q  0.6645  13.84$  14.45$  2.11$
|578>   Q  0.6645  12.53$  13.62$  2.37$
|579>   Q  -1.3290  13.06$  14.29$  2.43$
|580>   Q  0.6645  6.78$  16.15$  8.7$
|581>   Q  0.6645  5.63$  15.79$  9.2$
|582>   Q  -1.3290  6.24$  16.23$  9.29$
|583>   Q  0.6645  14.79$  15.42$  9.59$
|584>   Q  0.6645  15.03$  16.63$  10.53$
|585>   Q  -1.3290  14.58$  16.08$  10.06$
|586>   Q  0.6645  17.62$  18.01$  9.42$
|587>   Q  0.6645  16.44$  18.18$  8.52$
|588>   Q  -1.3290  16.89$  18.32$  9.19$
|589>   Q  0.6645  16.38$  11.64$  5.97$
|590>   Q  0.6645  15.02$  11.88$  5.33$
|591>   Q  -1.3290  15.75$  12.1$  5.64$
|592>   Q  0.6645  14.46$  17.26$  4.76$
|593>   Q  0.6645  13.51$  16.36$  5.12$
|594>   Q  -1.3290  14.25$  16.62$  5.14$
|595>   Q  0.6645  14.96$  18.73$  2.88$
|596>   Q  0.6645  15.9$  19.34$  3.97$
|597>   Q  -1.3290  15.16$  19.07$  3.63$
|598>   Q  0.6645  19.93$  17.81$  4.19$
|599>   Q  0.6645  18.98$  16.67$  4.73$
|600>   Q  -1.3290  19.37$  17.42$  4.73$
|601>   Q  0.6645  11.4$  17.41$  6.24$
|602>   Q  0.6645  12.42$  18.46$  5.55$
|603>   Q  -1.3290  11.82$  17.79$  5.58$
|604>   Q  0.6645  8.74$  5.66$  1.67$
|605>   Q  0.6645  8.14$  4.28$  1.62$
|606>   Q  -1.3290  8.55$  4.89$  1.96$
|607>   Q  0.6645  3.79$  10.38$  4.17$
|608>   Q  0.6645  4.71$  10.05$  5.42$
|609>   Q  -1.3290  4.49$  10.09$  4.58$
|610>   Q  0.6645  6.66$  13.3$  17.07$
|611>   Q  0.6645  6.22$  11.97$  16.62$
|612>   Q  -1.3290  6.14$  12.66$  17.07$
|613>   Q  0.6645  8.16$  20.15$  11.82$
|614>   Q  0.6645  9.22$  19.31$  12.43$
|615>   Q  -1.3290  8.91$  20.01$  12.14$
|616>   Q  0.6645  17.29$  11.16$  19.82$
|617>   Q  0.6645  16.65$  12.12$  20.84$
|618>   Q  -1.3290  17.27$  11.83$  20.35$
|619>   Q  0.6645  7.13$  7.42$  5.7$
|620>   Q  0.6645  8.22$  6.28$  5.65$
|621>   Q  -1.3290  7.9$  7.06$  5.83$
|622>   Q  0.6645  19$  16.29$  16.09$
|623>   Q  0.6645  17.72$  15.82$  15.27$
|624>   Q  -1.3290  18.18$  16.29$  15.83$
|625>   Q  0.6645  16.44$  7.31$  20.12$
|626>   Q  0.6645  16.43$  6.46$  18.85$
|627>   Q  -1.3290  16.26$  6.62$  19.67$
|628>   Q  0.6645  10.19$  13.14$  19.06$
|629>   Q  0.6645  10.38$  14.57$  18.37$
|630>   Q  -1.3290  10.38$  13.69$  18.46$
|631>   Q  0.6645  8.3$  16.96$  16.7$
|632>   Q  0.6645  9.3$  17.63$  15.55$
|633>   Q  -1.3290  8.65$  17.58$  16.15$
|634>   Q  0.6645  12.8$  20.05$  14.61$
|635>   Q  0.6645  13$  19.3$  13.35$
|636>   Q  -1.3290  13.11$  19.45$  14.16$
|637>   Q  0.6645  8.71$  18.65$  6.44$
|638>   Q  0.6645  8.12$  18.98$  5.08$
|639>   Q  -1.3290  8.29$  19.13$  5.91$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.280000    9.830000   12.460000
  H      9.800000    8.870000   12.060000
  H      9.540000   10.570000   12.730000
  C     11.200000   10.450000   11.390000
  H     11.450000   11.420000   11.800000
  H     12.090000    9.860000   11.270000
  C     10.570000   10.500000    9.950000
  H      9.600000   10.950000   10.000000
  H     10.320000    9.510000    9.520000
  C     11.430000   11.240000    8.910000
  H     10.980000   11.270000    7.920000
  H     12.360000   10.740000    8.750000
  O     11.710000   12.580000    9.370000
  H     12.220000   13.040000    8.700000
  O     11.060000    9.430000   13.600000
  H     11.480000   10.200000   13.990000
  O      7.560000   10.430000    8.030000
  H      7.920000   10.100000    7.190000
  H      7.560000    9.690000    8.670000
  O     11.200000   11.420000    5.670000
  H     11.960000   11.200000    5.140000
  H     11.240000   12.340000    5.400000
  O     12.280000    7.760000    8.310000
  H     11.730000    8.200000    7.600000
  H     12.110000    6.810000    8.400000
  O     11.530000   11.910000   14.840000
  H     11.190000   11.500000   15.680000
  H     10.960000   12.670000   14.660000
  O     10.750000    7.400000   15.500000
  H     10.880000    7.950000   14.690000
  H     11.620000    7.260000   15.780000
  O     15.550000   10.950000    8.920000
  H     15.000000   10.340000    9.380000
  H     16.240000   11.130000    9.570000
  O      7.870000    9.960000    5.130000
  H      8.090000    9.270000    4.510000
  H      7.060000   10.300000    4.650000
  O      9.880000    4.820000   14.800000
  H      9.060000    5.130000   14.350000
  H     10.090000    5.520000   15.450000
  O     13.460000    6.830000   16.150000
  H     13.550000    6.920000   17.120000
  H     13.080000    5.930000   16.030000
  O      4.900000   10.950000    7.310000
  H      5.840000   10.830000    7.600000
  H      4.320000   11.150000    8.040000
  O      6.910000   11.380000   13.750000
  H      7.220000   11.090000   14.650000
  H      6.860000   10.630000   13.120000
  O      8.720000    6.370000   11.160000
  H      9.600000    6.550000   11.520000
  H      8.150000    6.140000   11.950000
  O     11.200000    6.030000   12.190000
  H     11.980000    6.610000   11.990000
  H     11.090000    6.140000   13.140000
  O      8.280000   13.290000   12.420000
  H      7.600000   13.990000   12.200000
  H      7.830000   12.570000   12.940000
  O     13.620000    4.380000    9.660000
  H     13.360000    4.200000   10.610000
  H     12.780000    4.670000    9.300000
  O     13.380000    8.070000    5.350000
  H     12.480000    8.050000    5.610000
  H     13.820000    7.710000    6.100000
  O      6.970000    8.170000    9.890000
  H      6.320000    7.650000    9.360000
  H      7.720000    7.580000   10.170000
  O     14.340000    8.560000    9.770000
  H     14.070000    8.300000   10.660000
  H     13.520000    8.390000    9.290000
  O     14.570000    8.980000   14.730000
  H     14.190000    9.880000   14.770000
  H     13.970000    8.350000   15.090000
  O     12.990000   14.650000   15.150000
  H     12.610000   13.930000   15.750000
  H     13.830000   14.710000   15.590000
  O     11.550000   12.200000    2.640000
  H     10.610000   12.040000    2.840000
  H     12.010000   11.570000    3.130000
  O     11.970000   14.110000    5.070000
  H     12.770000   14.030000    4.510000
  H     12.130000   14.110000    6.060000
  O      9.260000   13.690000    9.770000
  H     10.140000   13.240000    9.770000
  H      8.830000   13.260000   10.530000
  O     10.230000   14.110000   14.260000
  H      9.550000   13.840000   13.610000
  H     10.960000   14.540000   13.790000
  O     14.390000   11.760000   14.310000
  H     13.490000   12.040000   14.460000
  H     14.830000   11.980000   15.120000
  O     10.700000    8.430000    6.360000
  H     10.400000    9.340000    6.150000
  H      9.910000    7.910000    6.350000
  O     12.570000   14.640000    7.830000
  H     13.500000   14.570000    8.100000
  H     12.180000   15.210000    8.550000
  O     10.240000    9.750000   16.970000
  H     10.740000    9.910000   17.780000
  H     10.390000    8.830000   16.690000
  O     11.270000    5.250000    8.470000
  H     11.430000    4.670000    7.680000
  H     10.390000    5.040000    8.850000
  O     13.470000   10.750000    4.210000
  H     13.880000   10.730000    3.320000
  H     13.580000    9.840000    4.540000
  Q      1.770000    8.460000   15.430000
  Q      0.500000    8.050000   14.480000
  Q      0.900000    8.350000   15.190000
  Q     12.730000    9.410000   18.810000
  Q     12.250000   10.620000   19.510000
  Q     12.590000   10.240000   18.890000
  Q      2.260000    4.900000   10.310000
  Q      2.350000    3.720000   11.260000
  Q      2.660000    4.300000   10.740000
  Q     13.880000    3.140000   18.970000
  Q     14.860000    2.090000   18.470000
  Q     14.410000    2.810000   18.410000
  Q     20.340000    9.190000   13.310000
  Q     18.860000    8.630000   13.250000
  Q     19.710000    8.610000   13.220000
  Q      5.650000   11.750000    9.710000
  Q      4.900000   10.760000   10.560000
  Q      4.990000   11.470000   10.140000
  Q     18.030000   15.480000   11.280000
  Q     17.110000   14.270000   11.430000
  Q     17.850000   14.660000   11.340000
  Q     11.390000    8.610000   21.220000
  Q     10.320000    8.610000   20.200000
  Q     11.090000    8.470000   20.460000
  Q      7.210000   16.950000   13.060000
  Q      7.570000   17.490000   14.510000
  Q      7.320000   17.510000   13.710000
  Q      8.890000   11.490000    4.290000
  Q      8.650000   13.000000    3.990000
  Q      8.730000   12.160000    3.790000
  Q     12.550000   13.360000   17.750000
  Q     13.750000   13.820000   18.220000
  Q     13.340000   13.460000   17.660000
  Q     17.930000    9.930000    6.940000
  Q     16.330000   10.080000    7.180000
  Q     17.090000    9.930000    6.760000
  Q      1.830000   14.770000    6.660000
  Q      2.290000   15.650000    7.770000
  Q      2.400000   15.040000    7.240000
  Q     11.890000   18.020000   15.160000
  Q     11.810000   16.430000   15.270000
  Q     11.530000   17.240000   15.080000
  Q     14.450000   13.620000   11.940000
  Q     14.910000   12.670000   12.920000
  Q     15.040000   13.200000   12.320000
  Q     11.800000    4.320000   12.110000
  Q     11.510000    3.170000   11.170000
  Q     11.960000    3.600000   11.730000
  Q     13.290000    1.060000   10.540000
  Q     14.310000    0.610000    9.430000
  Q     13.540000    0.690000    9.800000
  Q     16.410000    9.430000   13.670000
  Q     17.260000    9.900000   12.480000
  Q     17.110000    9.510000   13.230000
  Q      6.450000    5.230000    7.030000
  Q      6.960000    4.890000    8.430000
  Q      6.370000    5.040000    7.850000
  Q     17.910000    9.220000   18.660000
  Q     16.270000    9.630000   18.630000
  Q     17.110000    9.470000   18.930000
  Q      2.630000   10.600000   11.030000
  Q      1.470000   10.880000   12.060000
  Q      2.190000   11.080000   11.600000
  Q     19.810000   10.320000    4.880000
  Q     19.620000   11.690000    5.710000
  Q     19.960000   10.910000    5.500000
  Q      4.070000    6.770000   12.880000
  Q      3.360000    7.990000   13.560000
  Q      3.640000    7.500000   12.900000
  Q     11.570000    2.170000    6.810000
  Q     10.070000    2.690000    6.650000
  Q     10.920000    2.740000    6.780000
  Q     13.980000    4.440000   13.280000
  Q     15.080000    4.290000   12.310000
  Q     14.620000    4.720000   12.840000
  Q     20.000000   11.630000    9.900000
  Q     19.890000   10.090000   10.200000
  Q     19.960000   10.910000   10.410000
  Q     16.290000   11.500000   16.980000
  Q     17.110000   11.890000   15.700000
  Q     16.610000   12.030000   16.400000
  Q     20.420000    9.070000    7.900000
  Q     19.790000   10.120000    7.140000
  Q     19.750000    9.520000    7.690000
  Q     14.000000   17.360000    7.260000
  Q     14.260000   17.310000    8.720000
  Q     14.230000   17.710000    7.960000
  Q      4.140000   12.450000   17.250000
  Q      3.110000   11.440000   17.750000
  Q      3.370000   12.190000   17.450000
  Q     10.680000    2.280000    9.080000
  Q      9.970000    1.500000   10.290000
  Q     10.300000    2.180000    9.890000
  Q     16.240000    5.110000    6.020000
  Q     16.520000    4.970000    7.380000
  Q     16.700000    4.820000    6.590000
  Q      2.620000   14.520000   11.780000
  Q      2.060000   13.180000   11.410000
  Q      2.050000   14.000000   11.440000
  Q     18.880000    9.160000    2.770000
  Q     18.310000    8.840000    4.040000
  Q     18.790000    9.260000    3.580000
  Q     19.160000   13.720000    9.910000
  Q     20.420000   13.990000    9.050000
  Q     19.710000   13.580000    9.280000
  Q     18.220000   12.900000   17.560000
  Q     18.260000   12.900000   19.090000
  Q     18.580000   13.050000   18.320000
  Q     21.100000   11.130000   13.440000
  Q     20.950000   10.650000   11.970000
  Q     21.340000   10.750000   12.740000
  Q     12.470000    0.660000   16.690000
  Q     13.010000    2.090000   17.240000
  Q     12.570000    1.540000   16.740000
  Q     16.860000   19.980000   12.030000
  Q     16.000000   19.090000   12.970000
  Q     16.150000   19.660000   12.360000
  Q      9.410000   20.700000    5.050000
  Q     10.950000   20.820000    4.820000
  Q     10.130000   20.860000    4.600000
  Q      6.430000    0.080000    8.380000
  Q      6.030000    1.350000    9.290000
  Q      6.210000    0.920000    8.550000
  Q      5.590000    4.550000   18.500000
  Q      5.290000    4.040000   17.080000
  Q      5.260000    4.570000   17.730000
  Q     15.100000    9.450000   16.700000
  Q     14.330000   10.400000   17.620000
  Q     14.990000   10.010000   17.330000
  Q     16.100000   15.560000    0.790000
  Q     16.690000   14.970000    2.150000
  Q     16.080000   15.230000    1.610000
  Q     12.540000    7.070000   19.400000
  Q     14.000000    6.710000   19.190000
  Q     13.250000    6.960000   18.940000
  Q      7.650000    9.800000   19.640000
  Q      8.900000   10.230000   20.340000
  Q      8.350000    9.640000   20.040000
  Q     12.430000   12.110000   21.250000
  Q     11.600000   11.120000   22.340000
  Q     12.090000   11.360000   21.580000
  Q     19.950000    6.230000    7.820000
  Q     19.460000    5.960000    9.230000
  Q     19.920000    5.800000    8.550000
  Q      6.640000    5.470000   13.770000
  Q      7.500000    6.690000   14.300000
  Q      7.320000    6.010000   13.800000
  Q     14.710000    3.050000    8.990000
  Q     15.540000    2.430000    7.870000
  Q     15.330000    2.580000    8.680000
  Q     19.960000   17.180000   10.060000
  Q     20.060000   18.520000    9.340000
  Q     19.840000   17.720000    9.430000
  Q     16.510000   21.950000   10.120000
  Q     16.360000   20.380000    9.600000
  Q     16.270000   21.260000    9.620000
  Q     11.680000   15.980000    2.820000
  Q     11.290000   17.110000    3.610000
  Q     11.130000   16.560000    3.060000
  Q      7.300000   13.260000    0.320000
  Q      8.570000   13.300000    1.360000
  Q      8.150000   13.270000    0.570000
  Q      4.640000    4.060000    7.820000
  Q      4.530000    2.550000    7.710000
  Q      4.260000    3.330000    7.640000
  Q     18.740000   14.380000    3.600000
  Q     17.400000   14.730000    4.370000
  Q     18.080000   14.860000    3.830000
  Q      0.510000    8.650000    8.720000
  Q      1.390000    8.620000    9.850000
  Q      0.700000    8.430000    9.450000
  Q      8.810000   14.120000   15.620000
  Q      8.980000   13.370000   16.840000
  Q      8.520000   13.680000   16.240000
  Q      4.770000    8.190000    4.820000
  Q      4.340000    6.770000    5.150000
  Q      4.740000    7.500000    5.320000
  Q     15.030000    6.170000    4.680000
  Q     14.980000    4.840000    4.020000
  Q     14.780000    5.390000    4.660000
  Q      5.930000   11.310000   18.890000
  Q      5.900000   10.650000   20.250000
  Q      5.830000   10.670000   19.420000
  Q      4.990000    7.850000    7.470000
  Q      5.130000    6.520000    8.210000
  Q      5.010000    7.350000    8.140000
  Q     19.420000   11.050000   14.940000
  Q     18.230000   10.820000   13.950000
  Q     18.710000   11.260000   14.510000
  Q      6.290000    8.960000   11.130000
  Q      5.300000    8.730000   12.300000
  Q      5.810000    9.190000   11.800000
  Q      7.070000   11.490000    2.750000
  Q      5.770000   10.830000    3.140000
  Q      6.300000   11.230000    2.620000
  Q     11.130000    6.320000   21.050000
  Q     11.930000    5.530000   22.120000
  Q     11.320000    5.640000   21.530000
  Q      3.620000    9.870000   15.150000
  Q      3.430000    8.950000   16.320000
  Q      3.450000    9.130000   15.500000
  Q     15.170000   10.050000    1.050000
  Q     13.710000   10.510000    0.900000
  Q     14.510000   10.520000    1.190000
  Q     10.490000    4.490000    2.650000
  Q     11.540000    4.030000    3.600000
  Q     11.190000    4.050000    2.850000
  Q     16.390000   14.210000   15.480000
  Q     15.960000   14.490000   13.970000
  Q     16.170000   14.660000   14.780000
  Q     13.840000    8.050000   13.070000
  Q     14.260000    6.660000   12.610000
  Q     13.880000    7.420000   12.540000
  Q      4.140000    7.950000   18.660000
  Q      5.150000    9.090000   18.400000
  Q      4.730000    8.370000   18.230000
  Q      3.150000   15.370000   13.610000
  Q      3.440000   16.390000   12.620000
  Q      3.510000   15.620000   12.890000
  Q     20.140000    7.730000   11.520000
  Q     20.850000    7.350000   10.290000
  Q     20.180000    7.460000   10.760000
  Q      9.310000   12.330000   21.300000
  Q     10.600000   11.540000   20.830000
  Q      9.800000   11.830000   20.800000
  Q     16.940000    8.290000    5.640000
  Q     17.810000    6.990000    5.400000
  Q     17.270000    7.640000    5.230000
  Q     13.300000    0.720000   13.400000
  Q     12.710000    1.840000   12.670000
  Q     12.770000    1.050000   12.850000
  Q      6.590000    7.290000    2.890000
  Q      6.580000    8.680000    2.180000
  Q      6.820000    8.110000    2.750000
  Q     10.290000   16.930000   10.610000
  Q     10.240000   15.510000   10.200000
  Q     10.450000   16.310000   10.100000
  Q     10.420000    8.750000    1.620000
  Q     11.850000    9.080000    2.150000
  Q     11.160000    9.170000    1.650000
  Q     18.270000   11.880000   11.310000
  Q     16.830000   12.180000   11.660000
  Q     17.520000   11.700000   11.530000
  Q      3.420000    8.380000   11.010000
  Q      3.770000    8.620000    9.510000
  Q      3.360000    8.730000   10.240000
  Q     17.610000    2.680000   17.540000
  Q     16.190000    3.190000   17.220000
  Q     17.000000    3.040000   17.060000
  Q     13.930000    7.920000    3.600000
  Q     13.860000    6.960000    2.440000
  Q     14.070000    7.690000    2.800000
  Q      6.120000   13.100000    5.350000
  Q      5.970000   12.470000    6.820000
  Q      6.310000   12.950000    6.180000
  Q     11.730000    4.120000   14.770000
  Q     12.830000    3.410000   15.450000
  Q     12.510000    4.040000   14.980000
  Q      6.700000    2.810000   15.550000
  Q      5.280000    2.770000   15.000000
  Q      5.850000    2.770000   15.590000
  Q     17.010000    4.410000   10.950000
  Q     16.280000    3.220000   10.300000
  Q     16.400000    3.780000   10.900000
  Q      8.360000    7.320000    0.140000
  Q      8.190000    7.490000    1.630000
  Q      8.630000    7.330000    0.930000
  Q      8.910000    3.740000    9.570000
  Q      8.560000    5.250000    9.960000
  Q      8.560000    4.520000    9.470000
  Q     16.250000    5.200000   13.650000
  Q     17.460000    5.920000   13.010000
  Q     17.000000    5.590000   13.650000
  Q     13.600000   16.440000   19.390000
  Q     14.980000   16.620000   18.730000
  Q     14.150000   16.810000   18.860000
  Q      2.180000   12.620000    7.740000
  Q      2.190000   11.730000    8.900000
  Q      2.030000   11.900000    8.110000
  Q      8.030000    4.630000    3.840000
  Q      8.150000    3.900000    5.180000
  Q      7.900000    4.500000    4.670000
  Q      5.630000    7.500000   16.230000
  Q      6.950000    6.970000   16.580000
  Q      6.440000    7.400000   16.100000
  Q     14.970000   18.360000   14.170000
  Q     15.480000   17.010000   14.720000
  Q     15.550000   17.740000   14.360000
  Q      9.680000   14.980000    4.550000
  Q      8.750000   14.320000    5.510000
  Q      8.960000   14.610000    4.780000
  Q     13.080000   20.670000    9.210000
  Q     13.270000   19.320000    8.530000
  Q     12.830000   19.950000    8.860000
  Q     14.000000   13.730000   20.700000
  Q     12.610000   14.530000   20.470000
  Q     13.180000   13.840000   20.400000
  Q     10.530000   17.030000   13.200000
  Q     10.960000   18.260000   12.230000
  Q     10.460000   17.590000   12.540000
  Q      4.780000    4.210000   12.600000
  Q      4.540000    4.730000   14.100000
  Q      4.880000    4.730000   13.330000
  Q      6.900000   19.770000   10.010000
  Q      6.390000   18.630000   10.840000
  Q      6.600000   19.400000   10.690000
  Q     16.900000   17.220000   13.010000
  Q     16.960000   17.850000   11.600000
  Q     17.000000   17.200000   12.160000
  Q     16.110000   14.320000   17.700000
  Q     16.960000   15.510000   17.280000
  Q     16.340000   15.100000   17.750000
  Q     12.900000   15.030000   13.180000
  Q     12.940000   15.760000   11.860000
  Q     12.730000   15.150000   12.360000
  Q     14.950000    7.010000    8.980000
  Q     14.850000    5.500000    9.130000
  Q     15.160000    6.180000    8.800000
  Q      5.710000   15.000000    3.070000
  Q      4.720000   15.050000    4.230000
  Q      5.180000   14.650000    3.630000
  Q     13.720000   20.360000    4.830000
  Q     13.330000   20.600000    6.190000
  Q     13.240000   20.230000    5.480000
  Q     18.900000   14.210000   12.750000
  Q     18.960000   13.090000   13.770000
  Q     19.100000   13.860000   13.500000
  Q      3.650000   14.270000    8.780000
  Q      4.350000   13.450000    9.880000
  Q      4.160000   14.160000    9.430000
  Q     15.680000    8.060000    1.250000
  Q     16.950000    8.250000    0.490000
  Q     16.130000    8.110000    0.570000
  Q     11.900000    4.060000    5.750000
  Q     13.020000    4.940000    5.100000
  Q     12.240000    4.730000    5.320000
  Q      8.690000    1.270000    5.500000
  Q      7.720000    1.610000    6.790000
  Q      8.390000    1.710000    6.190000
  Q      8.410000    6.660000   18.780000
  Q      8.930000    8.040000   18.410000
  Q      8.850000    7.210000   18.310000
  Q     15.470000   13.080000    8.780000
  Q     15.900000   13.990000    7.670000
  Q     15.510000   13.790000    8.360000
  Q     16.150000   13.760000    5.780000
  Q     15.740000   15.320000    5.610000
  Q     16.260000   14.640000    5.760000
  Q      6.290000   10.260000    0.970000
  Q      7.170000    9.460000   -0.050000
  Q      6.470000    9.620000    0.420000
  Q      8.410000   14.580000    8.250000
  Q      7.310000   14.260000    7.210000
  Q      7.880000   14.760000    7.600000
  Q      7.600000   17.200000    3.280000
  Q      7.770000   15.680000    3.610000
  Q      7.420000   16.360000    3.270000
  Q     18.280000    4.180000   16.010000
  Q     18.280000    4.840000   14.640000
  Q     18.650000    4.410000   15.280000
  Q     11.920000   20.610000   11.680000
  Q     12.620000   19.510000   10.950000
  Q     12.200000   19.840000   11.590000
  Q     16.500000    6.300000   16.300000
  Q     17.860000    6.870000   16.460000
  Q     17.090000    6.680000   16.720000
  Q     11.560000   16.330000   21.390000
  Q     11.430000   16.280000   19.930000
  Q     11.800000   16.140000   20.630000
  Q      9.130000    1.910000   16.810000
  Q     10.510000    1.710000   17.280000
  Q      9.700000    1.700000   17.370000
  Q      1.510000   14.020000   15.080000
  Q      2.780000   13.210000   14.850000
  Q      2.300000   13.900000   14.840000
  Q      4.710000    1.820000   11.090000
  Q      4.440000    2.940000   10.110000
  Q      4.900000    2.340000   10.460000
  Q     16.740000    6.150000   10.190000
  Q     18.090000    6.860000   10.470000
  Q     17.520000    6.240000   10.540000
  Q     10.580000   17.410000    1.300000
  Q      9.500000   17.130000    0.310000
  Q     10.230000   17.460000    0.550000
  Q      6.960000    9.370000   15.990000
  Q      8.330000    9.960000   16.390000
  Q      7.530000    9.980000   16.100000
  Q      3.960000   14.500000   19.320000
  Q      3.900000   12.990000   19.030000
  Q      3.950000   13.660000   19.500000
  Q      9.990000   20.620000   10.590000
  Q     10.880000   20.490000    9.410000
  Q     10.280000   20.850000    9.880000
  Q      6.520000    6.000000   20.610000
  Q      6.570000    7.400000   20.180000
  Q      6.920000    6.710000   20.420000
  Q      7.620000   20.200000    7.470000
  Q      8.420000   20.800000    8.720000
  Q      7.730000   20.570000    8.280000
  Q      8.820000    1.650000   14.770000
  Q      9.280000    3.240000   14.890000
  Q      8.790000    2.500000   15.010000
  Q     18.230000   13.800000    6.070000
  Q     18.960000   13.330000    7.330000
  Q     18.830000   13.380000    6.480000
  Q     17.640000    6.650000    3.190000
  Q     18.460000    5.430000    3.320000
  Q     17.760000    5.840000    3.150000
  Q      3.800000    4.990000   16.230000
  Q      2.730000    4.250000   15.360000
  Q      3.290000    4.850000   15.530000
  Q      9.080000   16.530000    7.180000
  Q     10.030000   17.180000    8.230000
  Q      9.630000   17.110000    7.470000
  Q     18.700000    5.490000    6.640000
  Q     19.460000    5.180000    5.390000
  Q     19.180000    5.680000    5.980000
  Q     19.730000    7.070000   15.020000
  Q     19.650000    6.100000   16.130000
  Q     19.640000    6.870000   15.830000
  Q      5.840000   15.300000   12.390000
  Q      6.590000   15.930000   11.100000
  Q      6.510000   15.570000   11.920000
  Q      9.880000   17.170000   18.290000
  Q      9.150000   16.270000   19.370000
  Q      9.740000   16.480000   18.810000
  Q      5.570000   15.670000    5.990000
  Q      4.020000   15.450000    6.330000
  Q      4.720000   15.800000    5.940000
  Q      9.400000   -0.460000   13.500000
  Q     10.510000    0.500000   13.940000
  Q      9.790000    0.070000   14.030000
  Q      1.620000    5.920000   14.520000
  Q      1.910000    6.180000   13.070000
  Q      1.430000    5.910000   13.710000
  Q     15.760000   13.700000    0.450000
  Q     14.960000   12.340000    0.650000
  Q     15.260000   13.020000    0.200000
  Q      3.770000   11.420000   13.400000
  Q      4.960000   12.050000   14.130000
  Q      4.200000   11.640000   14.080000
  Q      4.020000   16.700000   15.110000
  Q      2.940000   15.750000   15.630000
  Q      3.450000   16.410000   15.690000
  Q     13.840000   14.450000    2.110000
  Q     12.530000   13.620000    2.370000
  Q     13.060000   14.290000    2.430000
  Q      6.780000   16.150000    8.700000
  Q      5.630000   15.790000    9.200000
  Q      6.240000   16.230000    9.290000
  Q     14.790000   15.420000    9.590000
  Q     15.030000   16.630000   10.530000
  Q     14.580000   16.080000   10.060000
  Q     17.620000   18.010000    9.420000
  Q     16.440000   18.180000    8.520000
  Q     16.890000   18.320000    9.190000
  Q     16.380000   11.640000    5.970000
  Q     15.020000   11.880000    5.330000
  Q     15.750000   12.100000    5.640000
  Q     14.460000   17.260000    4.760000
  Q     13.510000   16.360000    5.120000
  Q     14.250000   16.620000    5.140000
  Q     14.960000   18.730000    2.880000
  Q     15.900000   19.340000    3.970000
  Q     15.160000   19.070000    3.630000
  Q     19.930000   17.810000    4.190000
  Q     18.980000   16.670000    4.730000
  Q     19.370000   17.420000    4.730000
  Q     11.400000   17.410000    6.240000
  Q     12.420000   18.460000    5.550000
  Q     11.820000   17.790000    5.580000
  Q      8.740000    5.660000    1.670000
  Q      8.140000    4.280000    1.620000
  Q      8.550000    4.890000    1.960000
  Q      3.790000   10.380000    4.170000
  Q      4.710000   10.050000    5.420000
  Q      4.490000   10.090000    4.580000
  Q      6.660000   13.300000   17.070000
  Q      6.220000   11.970000   16.620000
  Q      6.140000   12.660000   17.070000
  Q      8.160000   20.150000   11.820000
  Q      9.220000   19.310000   12.430000
  Q      8.910000   20.010000   12.140000
  Q     17.290000   11.160000   19.820000
  Q     16.650000   12.120000   20.840000
  Q     17.270000   11.830000   20.350000
  Q      7.130000    7.420000    5.700000
  Q      8.220000    6.280000    5.650000
  Q      7.900000    7.060000    5.830000
  Q     19.000000   16.290000   16.090000
  Q     17.720000   15.820000   15.270000
  Q     18.180000   16.290000   15.830000
  Q     16.440000    7.310000   20.120000
  Q     16.430000    6.460000   18.850000
  Q     16.260000    6.620000   19.670000
  Q     10.190000   13.140000   19.060000
  Q     10.380000   14.570000   18.370000
  Q     10.380000   13.690000   18.460000
  Q      8.300000   16.960000   16.700000
  Q      9.300000   17.630000   15.550000
  Q      8.650000   17.580000   16.150000
  Q     12.800000   20.050000   14.610000
  Q     13.000000   19.300000   13.350000
  Q     13.110000   19.450000   14.160000
  Q      8.710000   18.650000    6.440000
  Q      8.120000   18.980000    5.080000
  Q      8.290000   19.130000    5.910000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.426385   18.576008   23.545988
   1 H     1.0000    0     1.008   18.519316   16.761871   22.790097
   2 H     1.0000    0     1.008   18.027987   19.974405   24.056214
   3 C     6.0000    0    12.011   21.164933   19.747638   21.523981
   4 H     1.0000    0     1.008   21.637364   21.580672   22.298768
   5 H     1.0000    0     1.008   22.846789   18.632700   21.297214
   6 C     6.0000    0    12.011   19.974405   19.842124   18.802775
   7 H     1.0000    0     1.008   18.141371   20.692501   18.897261
   8 H     1.0000    0     1.008   19.501974   17.971296   17.990193
   9 C     6.0000    0    12.011   21.599570   21.240522   16.837460
  10 H     1.0000    0     1.008   20.749193   21.297214   14.966631
  11 H     1.0000    0     1.008   23.357015   20.295659   16.535104
  12 O     8.0000    0    15.999   22.128693   23.772755   17.706734
  13 H     1.0000    0     1.008   23.092453   24.642029   16.440617
  14 O     8.0000    0    15.999   20.900371   17.820117   25.700275
  15 H     1.0000    0     1.008   21.694056   19.275207   26.437269
  16 O     8.0000    0    15.999   14.286330   19.709844   15.174501
  17 H     1.0000    0     1.008   14.966631   19.086234   13.587131
  18 H     1.0000    0     1.008   14.286330   18.311446   16.383926
  19 O     8.0000    0    15.999   21.164933   21.580672   10.714747
  20 H     1.0000    0     1.008   22.601125   21.164933    9.713192
  21 H     1.0000    0     1.008   21.240522   23.319220   10.204521
  22 O     8.0000    0    15.999   23.205837   14.664275   15.703624
  23 H     1.0000    0     1.008   22.166488   15.495754   14.361919
  24 H     1.0000    0     1.008   22.884583   12.869035   15.873700
  25 O     8.0000    0    15.999   21.788542   22.506638   28.043536
  26 H     1.0000    0     1.008   21.146035   21.731851   29.630906
  27 H     1.0000    0     1.008   20.711398   23.942830   27.703385
  28 O     8.0000    0    15.999   20.314556   13.983973   29.290755
  29 H     1.0000    0     1.008   20.560220   15.023323   27.760077
  30 H     1.0000    0     1.008   21.958618   13.719412   29.819878
  31 O     8.0000    0    15.999   29.385241   20.692501   16.856357
  32 H     1.0000    0     1.008   28.345892   19.539768   17.725631
  33 H     1.0000    0     1.008   30.689152   21.032652   18.084679
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  37 O     8.0000    0    15.999   18.670494    9.108480   27.967947
  38 H     1.0000    0     1.008   17.120919    9.694295   27.117570
  39 H     1.0000    0     1.008   19.067337   10.431288   29.196269
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  52 O     8.0000    0    15.999   21.164933   11.395049   23.035762
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  58 O     8.0000    0    15.999   25.738070    8.277000   18.254754
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  61 O     8.0000    0    15.999   25.284536   15.250090   10.110035
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  63 H     1.0000    0     1.008   26.116015   14.569788   11.527329
  64 O     8.0000    0    15.999   13.171391   15.439063   18.689391
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  66 H     1.0000    0     1.008   14.588686   14.324124   19.218515
  67 O     8.0000    0    15.999   27.098673   16.176056   18.462624
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  69 H     1.0000    0     1.008   25.549097   15.854802   17.555556
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  72 H     1.0000    0     1.008   26.399474   15.779213   28.515967
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  81 H     1.0000    0     1.008   22.922378   26.664036   11.451740
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  85 O     8.0000    0    15.999   19.331898   26.664036   26.947495
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  87 H     1.0000    0     1.008   20.711398   27.476618   26.059323
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  90 H     1.0000    0     1.008   28.024639   22.638919   28.572659
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 497 Q     0.6645    0     0.000   20.560220   38.720488   17.782323
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 506 Q     0.6645    0     0.000   17.536659    6.122713   28.138022
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 515 Q     0.6645    0     0.000    5.158952    8.031336   29.026193
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 517 Q     0.6645    0     0.000   17.158713   31.237173   13.568234
 518 Q     0.6645    0     0.000   18.953953   32.465495   15.552446
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 520 Q     0.6645    0     0.000   35.337879   10.374596   12.547782
 521 Q     0.6645    0     0.000   36.774071    9.788781   10.185624
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 523 Q     0.6645    0     0.000   37.284297   13.360364   28.383687
 524 Q     0.6645    0     0.000   37.133119   11.527329   30.481283
 525 Q    -1.3290    0     0.000   37.114221   12.982419   29.914365
 526 Q     0.6645    0     0.000   11.036001   28.912810   23.413707
 527 Q     0.6645    0     0.000   12.453295   30.103337   20.975960
 528 Q    -1.3290    0     0.000   12.302117   29.423036   22.525536
 529 Q     0.6645    0     0.000   18.670494   32.446598   34.563091
 530 Q     0.6645    0     0.000   17.290994   30.745844   36.603995
 531 Q    -1.3290    0     0.000   18.405933   31.142687   35.545749
 532 Q     0.6645    0     0.000   10.525775   29.612009   11.319460
 533 Q     0.6645    0     0.000    7.596699   29.196269   11.961966
 534 Q    -1.3290    0     0.000    8.919507   29.857673   11.224973
 535 Q     0.6645    0     0.000   17.763426   -0.869274   25.511303
 536 Q     0.6645    0     0.000   19.861022    0.944863   26.342782
 537 Q    -1.3290    0     0.000   18.500419    0.132281   26.512858
 538 Q     0.6645    0     0.000    3.061356   11.187179   27.438823
 539 Q     0.6645    0     0.000    3.609377   11.678508   24.698721
 540 Q    -1.3290    0     0.000    2.702308   11.168281   25.908145
 541 Q     0.6645    0     0.000   29.782084   25.889248    0.850377
 542 Q     0.6645    0     0.000   28.270303   23.319220    1.228322
 543 Q    -1.3290    0     0.000   28.837221   24.604234    0.377945
 544 Q     0.6645    0     0.000    7.124268   21.580672   25.322330
 545 Q     0.6645    0     0.000    9.373042   22.771200   26.701830
 546 Q    -1.3290    0     0.000    7.936850   21.996412   26.607344
 547 Q     0.6645    0     0.000    7.596699   31.558426   28.553762
 548 Q     0.6645    0     0.000    5.555795   29.763187   29.536419
 549 Q    -1.3290    0     0.000    6.519555   31.010406   29.649803
 550 Q     0.6645    0     0.000   26.153810   27.306543    3.987322
 551 Q     0.6645    0     0.000   23.678268   25.738070    4.478651
 552 Q    -1.3290    0     0.000   24.679823   27.004186    4.592035
 553 Q     0.6645    0     0.000   12.812343   30.519077   16.440617
 554 Q     0.6645    0     0.000   10.639158   29.838776   17.385480
 555 Q    -1.3290    0     0.000   11.791891   30.670255   17.555556
 556 Q     0.6645    0     0.000   27.949050   29.139577   18.122474
 557 Q     0.6645    0     0.000   28.402584   31.426146   19.898816
 558 Q    -1.3290    0     0.000   27.552207   30.386796   19.010645
 559 Q     0.6645    0     0.000   33.296974   34.033968   17.801220
 560 Q     0.6645    0     0.000   31.067098   34.355221   16.100467
 561 Q    -1.3290    0     0.000   31.917474   34.619783   17.366583
 562 Q     0.6645    0     0.000   30.953714   21.996412   11.281665
 563 Q     0.6645    0     0.000   28.383687   22.449946   10.072240
 564 Q    -1.3290    0     0.000   29.763187   22.865686   10.658055
 565 Q     0.6645    0     0.000   27.325440   32.616673    8.995096
 566 Q     0.6645    0     0.000   25.530200   30.915920    9.675398
 567 Q    -1.3290    0     0.000   26.928597   31.407248    9.713192
 568 Q     0.6645    0     0.000   28.270303   35.394570    5.442411
 569 Q     0.6645    0     0.000   30.046646   36.547303    7.502213
 570 Q    -1.3290    0     0.000   28.648248   36.037077    6.859706
 571 Q     0.6645    0     0.000   37.662242   33.656022    7.917953
 572 Q     0.6645    0     0.000   35.867002   31.501735    8.938405
 573 Q    -1.3290    0     0.000   36.603995   32.919029    8.938405
 574 Q     0.6645    0     0.000   21.542878   32.900132   11.791891
 575 Q     0.6645    0     0.000   23.470399   34.884344   10.487980
 576 Q    -1.3290    0     0.000   22.336563   33.618228   10.544672
 577 Q     0.6645    0     0.000   16.516206   10.695850    3.155843
 578 Q     0.6645    0     0.000   15.382371    8.088028    3.061356
 579 Q    -1.3290    0     0.000   16.157158    9.240761    3.703863
 580 Q     0.6645    0     0.000    7.162062   19.615357    7.880158
 581 Q     0.6645    0     0.000    8.900610   18.991748   10.242316
 582 Q    -1.3290    0     0.000    8.484870   19.067337    8.654946
 583 Q     0.6645    0     0.000   12.585576   25.133358   32.257625
 584 Q     0.6645    0     0.000   11.754097   22.620022   31.407248
 585 Q    -1.3290    0     0.000   11.602918   23.923933   32.257625
 586 Q     0.6645    0     0.000   15.420165   38.077982   22.336563
 587 Q     0.6645    0     0.000   17.423275   36.490612   23.489296
 588 Q    -1.3290    0     0.000   16.837460   37.813420   22.941275
 589 Q     0.6645    0     0.000   32.673365   21.089344   37.454372
 590 Q     0.6645    0     0.000   31.463940   22.903481   39.381893
 591 Q    -1.3290    0     0.000   32.635570   22.355460   38.455927
 592 Q     0.6645    0     0.000   13.473747   14.021768   10.771439
 593 Q     0.6645    0     0.000   15.533549   11.867480   10.676953
 594 Q    -1.3290    0     0.000   14.928836   13.341467   11.017103
 595 Q     0.6645    0     0.000   35.904797   30.783639   30.405693
 596 Q     0.6645    0     0.000   33.485947   29.895467   28.856118
 597 Q    -1.3290    0     0.000   34.355221   30.783639   29.914365
 598 Q     0.6645    0     0.000   31.067098   13.813898   38.021290
 599 Q     0.6645    0     0.000   31.048200   12.207631   35.621338
 600 Q    -1.3290    0     0.000   30.726947   12.509987   37.170913
 601 Q     0.6645    0     0.000   19.256309   24.831001   36.018180
 602 Q     0.6645    0     0.000   19.615357   27.533310   34.714269
 603 Q    -1.3290    0     0.000   19.615357   25.870351   34.884344
 604 Q     0.6645    0     0.000   15.684727   32.049755   31.558426
 605 Q     0.6645    0     0.000   17.574453   33.315872   29.385241
 606 Q    -1.3290    0     0.000   16.346131   33.221385   30.519077
 607 Q     0.6645    0     0.000   24.188495   37.889009   27.608899
 608 Q     0.6645    0     0.000   24.566440   36.471714   25.227844
 609 Q    -1.3290    0     0.000   24.774310   36.755173   26.758522
 610 Q     0.6645    0     0.000   16.459515   35.243392   12.169836
 611 Q     0.6645    0     0.000   15.344576   35.867002    9.599809
 612 Q    -1.3290    0     0.000   15.665830   36.150461   11.168281

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.145425685062     0.00000000     0.00000000
 H      1   2   0     1.080786750474   111.97263221     0.00000000
 C      1   2   3     1.541330594000   110.17175238   239.96391806
 H      4   1   2     1.082358535791   103.61480307   170.21552765
 H      4   1   2     1.074523150053   110.55127796   288.10613900
 C      4   1   2     1.572577502065   114.16380639    45.32198271
 H      7   4   1     1.070467187727   109.48815728    51.04504108
 H      7   4   1     1.107925990308   114.66925137   298.49429801
 C      7   4   1     1.539090640606   114.21679724   174.39234994
 H     10   7   4     1.087887861868   113.39374508   180.22929263
 H     10   7   4     1.067941945988   111.26777779    63.79078801
 O     10   7   4     1.444160655883   109.82984416   303.93929902
 H     13  10   7     0.959479025305   108.99471449   181.95980326
 O      1   2   3     1.438054240980   105.72425344   121.40746652
 H     15   1   2     0.959895827681   109.65061553   180.84620550
 O      8   7   4     2.883210016631   122.23599483   204.52968971
 H     17   8   7     0.971648084442   112.94180559   338.91594782
 H     17   8   7     0.978365984691    71.90783852    81.29018867
 O     11  10   7     2.265700774595   149.92551346   205.95726747
 H     20  11  10     0.952312973764   127.94321250    23.60795155
 H     20  11  10     0.959635347411   110.29933569   274.26866610
 O      9   7   4     2.892784126063   123.36819253   280.41665262
 H     23   9   7     1.000099995000    70.01242088   255.65133633
 H     23   9   7     0.969278081873   115.80113914   148.33063173
 O     16  15   1     1.910261762168   155.54882878    61.13514896
 H     26  16  15     0.994635611669    89.87636258    70.94406273
 H     26  16  15     0.966902270139   127.25389520   320.47083983
 O     15   1   2     2.797677608303   132.85171853   328.50471810
 H     29  15   1     0.987674035297    12.68024828    64.16954304
 H     29  15   1     0.924608025057   102.19670257   154.89265220
 O     12  10   7     3.201421559245   146.00229590   241.11453596
 H     32  12  10     0.941381962861    53.22168969   119.09289151
 H     32  12  10     0.964883412646   139.51448407    57.30828103
 O     18  17   8     2.065357111978   151.20163027   213.65652317
 H     35  18  17     0.953362470417   133.79784662   214.36740422
 H     35  18  17     1.001049449328   118.34756696   349.38803425
 O     29  15   1     2.811280846874   122.07953222    40.66636152
 H     38  29  15     0.985393322486    94.73346471   305.47264888
 H     38  29  15     0.978059302906    27.28370306   191.76613458
 O     31  29  15     1.925460983765   172.38596413   280.11573726
 H     41  31  29     0.978314877736   104.94523799   203.64759181
 H     41  31  29     0.984276383949    79.15451988   305.32055564
 O     17   8   7     2.804353757998   144.40049405   177.06663187
 H     44  17   8     0.991009586230     4.22190251    26.56036352
 H     44  17   8     0.953572231139   114.78868528   333.13740810
 O      3   1   2     2.934859451490   152.79246592    32.99728290
 H     47   3   1     0.995087935813    87.40549955    71.27399801
 H     47   3   1     0.980765007532    67.13148584   316.09624101
 O      2   1   3     2.868170148370   176.29244373   222.81284781
 H     50   2   1     0.967677632272    51.58876088   337.77495594
 H     50   2   1     1.000949549178    99.61669249    79.96971545
 O     51  50   2     1.810883762145   152.58829284   168.14047533
 H     53  51  50     0.992370898404   116.87654620   147.72600532
 H     53  51  50     0.962652585308   103.37651981   259.82760734
 O     47   3   1     2.700722125655    64.49787136   195.94925555
 H     56  47   3     1.000399920032   104.97194684   163.73666702
 H     56  47   3     0.995640497368     3.71434395   316.89282754
 O     25  23   9     3.126115800798   135.60794127   239.68447076
 H     59  25  23     1.001249219725   113.37444726    92.35141597
 H     59  25  23     0.958801335001    35.94096600   167.50149861
 O     24  23   9     2.793188142607   103.09277595   157.03156803
 H     62  24  23     0.937016542010    37.82299142   146.97423691
 H     62  24  23     0.941116358374    69.63712354   357.61625270
 O     19  17   8     2.036393871529   163.03123015   145.01735921
 H     65  19  17     0.986813052204   105.21241965    43.65916758
 H     65  19  17     0.994484791236   113.14163727   163.27321603
 O     33  32  12     1.938066046346   153.17998242   113.72885490
 H     68  33  32     0.965712172441   121.86637862   145.81692892
 H     68  33  32     0.965246082613   110.54785588   262.62531457
 O     41  31  29     2.805530252911    96.29703285    87.49854136
 H     71  41  31     0.977752524926   122.06827160    41.85954999
 H     71  41  31     0.941541289589    16.57954248   352.11582117
 O     28  26  16     2.877742170522    95.35127308   214.42728876
 H     74  28  26     1.011335750382    49.16596174   300.96143321
 H     74  28  26     0.950157881618   138.23893377   341.08247374
 O     21  20  11     2.723618916075   107.81175349   192.45824752
 H     77  21  20     0.974268956705    84.06014057   329.34725821
 H     77  21  20     0.921194876234    35.46075976   202.68161190
 O     22  20  11     1.942858718487   159.52939402    79.54110518
 H     80  22  20     0.979795897113   109.23722381    54.42293976
 H     80  22  20     1.002845950283    83.81551875   299.30403421
 O     13  10   7     2.719301380870   104.53211110   302.68079637
 H     83  13  10     0.988382517045     8.87924602    89.26665488
 H     83  13  10     0.973344748792   109.42364101    68.78852593
 O     28  26  16     1.663279892261   169.73741640   244.59515710
 H     86  28  26     0.978672570373   103.05141819   122.86545081
 H     86  28  26     0.968865315717    99.80030235    10.69764264
 O     72  71  41     1.945764631193   147.11348244   171.37237281
 H     89  72  71     0.954410813015    98.59076609   164.56708914
 H     89  72  71     0.947681381056    94.01157185   268.99931811
 O     24  23   9     1.628312009413   161.92368999   243.64663240
 H     92  24  23     0.980917937444   119.17825604   167.86844895
 H     92  24  23     0.945832966226   117.30538798    40.02533801
 O     14  13  10     1.854561942886   147.30027029   144.09942180
 H     95  14  13     0.970927391724    89.31904481   122.51701870
 H     95  14  13     0.997697348899    94.62201391    20.11999162
 O     27  26  16     2.372572443573   154.17140863   348.46177974
 H     98  27  26     0.965246082613    97.27243884   143.93725403
 H     98  27  26     0.973293378175   118.62544931    28.14080091
 O     25  23   9     1.773161019197   161.62959249    39.69461380
 H    101  25  23     0.993025679426   113.96155079   107.14555536
 H    101  25  23     0.981274681218   128.93261542   322.07589298
 O     21  20  11     1.829617446353   176.71186644     0.18193128
 H    104  21  20     0.980102035504   144.27603823   183.31493698
 H    104  21  20     0.974217634823    98.67027327    54.25961316
 Q     49  47   3     5.996090392914    94.16096397   153.56962368
 Q    107  49  47     1.638139188225   121.68691385   131.76790394
 Q    108 107  49     0.868389313615    23.40456526   213.76300716
 Q     99  98  27     2.295865849739   142.12652722   273.99484740
 Q    110  99  98     1.478005412710    75.68156865   160.32858439
 Q    111 110  99     0.802745289616    27.01544929   282.68061013
 Q     66  65  19     4.994857355321   136.33369200   211.08532941
 Q    113  66  65     1.517563837208   119.93100662   303.06633910
 Q    114 113  66     0.838391316749    25.27632115   340.22434470
 Q     43  41  31     4.131307299149   117.12842713   230.29371589
 Q    116  43  41     1.520822146078   110.92070538   251.79029143
 Q    116  43  41     0.838689453850    85.00472292   254.50117868
 Q     34  32  12     5.878877443866   149.96628809    98.60311709
 Q    119  34  32     1.583540337345    55.99831139   311.64322644
 Q    120 119  34     0.850764362206    22.46315211   121.46105281
 Q     46  44  17     2.217611327532   105.57265876    19.45400421
 Q    122  46  44     1.505024916737    87.04597355   230.54479686
 Q    123 122  46     0.829819257429    25.48268329   287.76970426
 Q     34  32  12     5.005067432113   130.39424092   277.12919101
 Q    125  34  32     1.527416118810    29.49867911    97.92084467
 Q    126 125  34     0.841308504652    24.83395476    58.20278313
 Q    111 110  99     2.775572013117    78.43684089    97.01724494
 Q    128 111 110     1.478276022940    78.41475512   277.90384882
 Q    129 128 111     0.824681756801    26.70162669    69.86382949
 Q     57  56  47     3.106976021794   133.71495507   115.01342743
 Q    131  57  56     1.588615749639   123.23250083   325.06656101
 Q    132 131  57     0.838391316749    21.50071432   176.31382812
 Q     35  18  17     2.021608270660   110.54343009    87.66174656
 Q    134  35  18     1.558107826821   137.36990543   281.65380813
 Q    134  35  18     0.851175657547   138.15639890   243.81302389
 Q     75  74  28     2.080504746450   140.91422572   194.23897117
 Q    137  75  74     1.368393218340   102.28585858   329.39392662
 Q    138 137  75     0.781856764376    30.61021694   317.04176710
 Q     32  12  10     3.259631881057   132.43530625   220.47325517
 Q    140  32  12     1.624838453509    33.11332250     4.15300518
 Q    140  32  12     0.859069263797    54.07951052     9.44487911
 Q     46  44  17     4.605312150115   105.32708275   135.51960564
 Q    143  46  44     1.489328707841    94.25086228   239.57657294
 Q    144 143  46     0.815536633144    27.79129302    30.51761042
 Q     74  28  26     3.544996473905   115.82777928   187.26936414
 Q    146  74  28     1.595807005875    21.34174422    22.16444329
 Q    146  74  28     0.862786184405    43.09603385     3.19905865
 Q    126 125  34     2.785354555528   141.08383011   230.82431492
 Q    149 126 125     1.440312466099    88.48165829   228.31963194
 Q    150 149 126     0.811048703840    27.97148629   352.10755551
 Q     53  51  50     1.813973538947   123.13565862    12.61258941
 Q    152  53  51     1.513340675459   132.87186607    25.73634270
 Q    152  53  51     0.829698740508   154.42605173    47.76990934
 Q    153 152  53     2.831501368532   125.73311232   151.51320170
 Q    155 153 152     1.573213272255   141.05235501   261.30077415
 Q    156 155 153     0.858020978765    24.10927136   274.39992801
 Q     71  41  31     2.170645065413   137.85241735   208.05990547
 Q    158  71  41     1.536066404815   155.61866243   127.91815305
 Q    158  71  41     0.830662386292   173.20281693    39.94758229
 Q     66  65  19     3.361874477133   136.55874995    83.10619676
 Q    161  66  65     1.528299708827    62.49424328    64.84534707
 Q    162 161  66     0.840832920383    25.07859074    75.24078728
 Q     71  41  31     5.163148264383    84.62381249   140.56806789
 Q    164  71  41     1.690739483185    50.97108207   288.69933433
 Q    164  71  41     0.880567998510    70.05491700   290.58351352
 Q    123 122  46     2.323660904693   130.26709287   303.34729614
 Q    167 123 122     1.576356558650   147.01489124   259.35638016
 Q    167 123 122     0.865390085453   126.28008462   281.43552534
 Q    140  32  12     2.816043323530   152.68023643    96.09531081
 Q    170 140  32     1.613040607052    70.28015517    32.45863696
 Q    170 140  32     0.868907359849    71.77895603    56.27318375
 Q    115 114 113     3.559297683533   104.69334847   102.53494530
 Q    173 115 114     1.566812049992   128.44607989   274.22228707
 Q    173 115 114     0.847466813510   114.26485757   250.84016280
 Q    102 101  25     2.650754609540   145.13200614   151.37366906
 Q    176 102 101     1.595619002143    71.08910775    90.41025576
 Q    177 176 102     0.861336171306    22.49423694    13.72608173
 Q    152  53  51     2.477034517321   102.97949419   181.58947070
 Q    179 152  53     1.474245569775   109.93532113   251.20418603
 Q    180 179 152     0.823043133742    26.63560889   109.74319926
 Q     34  32  12     3.807426952681   142.10059819   185.36100376
 Q    182  34  32     1.572800050865    79.56504283   266.32332759
 Q    183 182  34     0.849352694703    25.32302210   260.98851176
 Q     91  89  72     2.412799204244   153.33618021    33.15305993
 Q    185  91  89     1.569362928070    68.77585262    79.90546274
 Q    185  91  89     0.848351342310    64.97090056   106.26671748
 Q    183 182  34     2.571244834706   101.73497590    96.60582177
 Q    188 183 182     1.441180072024    95.31256361   325.37423068
 Q    189 188 183     0.814923309275    29.43954176   299.51817806
 Q     96  95  14     2.956298361127    90.85636928   191.54288489
 Q    191  96  95     1.483812656638    73.63562909   117.84438224
 Q    191  96  95     0.815720540381   102.05145595   119.03901479
 Q     48  47   3     4.253939350767   103.53641140   171.31042566
 Q    194  48  47     1.526761278000   118.49772332   101.28095866
 Q    194  48  47     0.836958780347   135.46702006    77.56688442
 Q    178 177 176     2.357795580622    92.03173618   274.94397103
 Q    197 178 177     1.605179117731   151.06378423    37.82018940
 Q    198 197 178     0.855160803592    24.53935942   223.64411063
 Q     64  62  24     3.552858004480   125.48170999   149.31687776
 Q    200  64  62     1.395564401954   100.84374267   181.16647416
 Q    200  64  62     0.787781695649   130.60440386   172.29995613
 Q    169 167 123     3.471440623142   121.38678993    44.96196077
 Q    203 169 167     1.498699436178    19.07422898    94.86530425
 Q    204 203 169     0.820609529557    26.11445691   170.75816707
 Q    170 140  32     2.581201270726   107.17000696   255.22599446
 Q    206 170 140     1.428355697997    61.16035461   344.23872443
 Q    207 206 170     0.786384130054    27.95201856     6.61908772
 Q    127 126 125     2.155133406544   113.79375176   223.14718162
 Q    209 127 126     1.549225613008   141.87750318   162.30895178
 Q    209 127 126     0.847938677028   163.59217590   136.16952803
 Q    187 185  91     2.166702563805    99.50385146   162.50612979
 Q    212 187 185     1.530522786501   123.68404715   338.80292770
 Q    213 212 187     0.847230783199    26.01729609   174.95313102
 Q    119  34  32     2.087606284719    89.24647845   166.69604464
 Q    215 119  34     1.553640885147    67.59350399   308.25127493
 Q    215 119  34     0.831865373723    68.16873098   281.70259742
 Q    117 116  43     3.305359284556    90.56192637   284.54557283
 Q    218 117 116     1.624499923053    36.53325205    33.39478471
 Q    219 218 117     0.863770802933    22.20837736   160.14070373
 Q    125  34  32     4.709713367074   142.74797673    27.75901933
 Q    221 125  34     1.554123547212    71.73677122    65.37381034
 Q    221 125  34     0.845813218152    84.78899915    45.37810496
 Q    191  96  95     6.091617190862   119.54432297     1.64349392
 Q    224 191  96     1.561697794069    49.64930376   205.09769409
 Q    225 224 191     0.849941174435    24.54557639   144.49011769
 Q    198 197 178     4.265688690001   101.02893077   343.26502953
 Q    227 198 197     1.612761606686    72.00345416   256.90547157
 Q    228 227 198     0.874585616163    23.70407759   103.43450747
 Q     39  38  29     5.440569823098    98.56137001   264.58505090
 Q    230  39  38     1.538343264684    57.01744004   227.48383253
 Q    230  39  38     0.837973746605    63.10950595   201.21316729
 Q     71  41  31     2.093489909219    78.22468161   113.95019919
 Q    233  71  41     1.530294089383   125.28999481   263.51327629
 Q    234 233  71     0.819634064690    24.03847730   208.68105643
 Q     81  80  22     5.221896207318   154.67796729   144.73356293
 Q    236  81  80     1.595556329310    61.33088717   137.93613886
 Q    237 236  81     0.855160803592    23.87515633   357.05045108
 Q    130 129 128     2.277301034119   123.51227560   160.67345122
 Q    239 130 129     1.518321441593   145.32600526   158.19977185
 Q    240 239 130     0.829156197589    25.89753536   241.42083938
 Q    129 128 111     2.976340034337   141.18188588   267.29606286
 Q    242 129 128     1.495794103478    43.71571706    32.67856726
 Q    242 129 128     0.821948903521    21.03334539     0.03295603
 Q    111 110  99     2.297846818219   149.77398310   169.81413708
 Q    245 111 110     1.690295832096    94.01719822   278.60561871
 Q    245 111 110     0.887130204649    72.74990679   286.33920712
 Q    188 183 182     2.879739571559   112.48420969   188.82237495
 Q    248 188 183     1.516937704720   101.67919825     0.33312738
 Q    249 248 188     0.836420946653    25.93693817   224.87742866
 Q     52  50   2     2.457925954947   175.47758132   154.28156043
 Q    251  52  50     1.583950756810    72.79785149   195.04046496
 Q    252 251  52     0.863017960416    23.93773317   336.85147747
 Q     59  25  23     1.845508060129   134.35903626   262.01918125
 Q    254  59  25     1.525680176184   151.72488281    10.55780525
 Q    254  59  25     0.837496268648   167.43694371    75.93749374
 Q    125  34  32     2.846629586019   127.95825767   278.72273943
 Q    257 125  34     1.524467120013   140.51792078   107.56688661
 Q    258 257 125     0.834565755348    24.38186768   291.08268607
 Q    221 125  34     2.766134486969   127.00954999   287.00039842
 Q    260 221 125     1.660662518394    63.53429934    22.07013921
 Q    261 260 221     0.884816365129    20.25685683   158.04808195
 Q     81  80  22     2.801196173066    88.29628223   129.49718867
 Q    263  81  80     1.432864264332   108.80016974    51.25798266
 Q    264 263  81     0.794103267844    29.16360324   230.16050022
 Q    136 134  35     3.910984530780   144.22417557   302.12006822
 Q    266 136 134     1.641980511456    33.07922660   235.32490905
 Q    266 136 134     0.886058688801    53.27911517   251.59995397
 Q    163 162 161     1.988517035381   122.20507129   143.47447302
 Q    269 163 162     1.517992094841   123.66744000   301.89410710
 Q    270 269 163     0.828371897157    24.91875582   202.67717248
 Q    237 236  81     2.579360385832   149.05181104   182.50904092
 Q    272 237 236     1.584613517549    63.29210316   151.90695719
 Q    272 237 236     0.847879708449    53.44033220   126.36066212
 Q    167 123 122     3.692289262775   118.08178076    87.95099545
 Q    275 167 123     1.432550173641    33.36920412    84.56262350
 Q    275 167 123     0.785748051223    55.09554059   109.39914851
 Q     86  28  26     1.966240066726    98.91833603   212.50866310
 Q    278  86  28     1.442151170994   119.82498716    24.07175815
 Q    278  86  28     0.813695274658   141.41317954     0.25865233
 Q     37  35  18     3.118509259246   109.76945660   280.52830799
 Q    281  37  35     1.519934209102   148.39711385   347.03919335
 Q    282 281  37     0.849588135510    26.81103900    48.68421007
 Q    200  64  62     2.093633205698    41.43041795   358.97336656
 Q    284 200  64     1.485597522884    81.40371172   215.87342173
 Q    284 200  64     0.819328993750    73.14059810   244.56874857
 Q    242 129 128     2.408526520510   161.78301956    87.56346165
 Q    287 242 129     1.511985449665    57.34429960   224.85526875
 Q    288 287 242     0.833186653758    25.19684274   286.69980253
 Q    283 282 281     2.192601194928   112.77107183   155.00670456
 Q    290 283 282     1.528430567608   110.26055394    30.96673894
 Q    290 283 282     0.836241591886   133.86171952    23.35051576
 Q    215 119  34     2.253619311241    74.75599609    84.75411932
 Q    293 215 119     1.564960063388    98.68569665   295.66596316
 Q    293 215 119     0.856212590424   105.97332620   272.03136111
 Q     65  19  17     1.619907404761   102.48604548   285.24300755
 Q    296  65  19     1.549806439527   140.68346181   159.87826878
 Q    297 296  65     0.849529281426    24.74653911   185.18538041
 Q    136 134  35     2.070289834782   101.01524164   332.93402827
 Q    299 136 134     1.509205088780   134.61876327    47.91083041
 Q    299 136 134     0.823043133742   158.70519074    63.68274631
 Q    130 129 128     2.229843043804   105.29873950    95.31696162
 Q    302 130 129     1.552095357895   133.03287812   210.90545545
 Q    302 130 129     0.853756405540   157.03048509   222.54429861
 Q    107  49  47     2.342861498254    20.90815205   359.86636246
 Q    305 107  49     1.500466594097    55.79289972   249.23748727
 Q    305 107  49     0.836062198643    41.98931884   279.67488029
 Q    105 104  21     2.698036322958   165.73358229   227.36944366
 Q    308 105 104     1.538083222716    63.43724803   122.60006546
 Q    308 105 104     0.822253002427    47.84847408   144.28894647
 Q    177 176 102     4.406404429918    97.73248974    87.63483142
 Q    311 177 176     1.488825040090    50.34028729   346.50724021
 Q    312 311 177     0.827888881433    27.91125718   129.23903644
 Q    187 185  91     2.376383807385   143.40539781    68.57842772
 Q    314 187 185     1.594804063200   123.54411154   244.78723843
 Q    315 314 187     0.853873526935    21.63806594   175.21315599
 Q     71  41  31     2.037989205074    85.45980040   293.06736652
 Q    317  71  41     1.523187447427   124.30849372   298.48926281
 Q    317  71  41     0.824257241400   148.77602275   289.60514733
 Q    306 305 107     2.641912186277   152.71045038   184.17052602
 Q    320 306 305     1.545088994201    75.36583116     5.10950101
 Q    320 306 305     0.842258867570    63.08400138   342.66065640
 Q    203 169 167     2.086216671393   118.73099812   235.47761766
 Q    323 203 169     1.450723957202    74.84946904   163.54456116
 Q    324 323 203     0.818962758616    29.66215933   308.79323008
 Q    121 120 119     1.961963302409   105.07419296   232.03858971
 Q    326 121 120     1.470170058191   161.21024837   150.94448830
 Q    326 121 120     0.807527089329   167.50277958    38.56685129
 Q    243 242 129     2.345143918825   126.51929394   176.39123864
 Q    329 243 242     1.584013888828    64.80612959   206.34876807
 Q    330 329 243     0.851469318296    22.39682287    39.17617317
 Q    142 140  32     1.991607391029   101.03887358   214.30176626
 Q    332 142 140     1.582561215246   136.08001995    19.01096846
 Q    332 142 140     0.836361166004   152.36645778   353.98493734
 Q    155 153 152     2.880156245762    82.48485491    55.88408298
 Q    335 155 153     1.461300790392    53.98915653   350.38935951
 Q    336 335 155     0.812465383878    27.65731784    60.35500890
 Q    281  37  35     2.801303268124    72.70641760   283.11765905
 Q    338 281  37     1.560865144719    91.32491184   310.17193703
 Q    339 338 281     0.841070746133    23.98933836    83.97436836
 Q     97  95  14     3.282392420172   167.78551893   278.11127264
 Q    341  97  95     1.478850905264    48.87666576    54.45809992
 Q    341  97  95     0.818596359630    25.78606074    31.25140376
 Q     78  77  21     3.514057483878    97.73850423   270.17453476
 Q    344  78  77     1.560352524271    68.56274419    29.84499502
 Q    344  78  77     0.851410594249    58.59577575     5.25098971
 Q    184 183 182     2.146392322014   118.36485210   108.91169230
 Q    347 184 183     1.511985449665   159.49015504   332.98785390
 Q    347 184 183     0.802059848141   138.57773347   359.61708091
 Q    175 173 115     2.096401679068   113.17581498   302.80435666
 Q    350 175 173     1.558877801497   155.30689642   340.30495443
 Q    351 350 175     0.844452485342    22.96108868   182.19492309
 Q    117 116  43     2.962347042465   124.32618711    60.52945926
 Q    353 117 116     1.542368308803    43.64113673   307.28512877
 Q    354 353 117     0.839166252896    24.74078119   204.38844198
 Q     62  24  23     1.840516231931   161.12623926   145.76055084
 Q    356  62  24     1.507348665704   140.33088844   300.96364701
 Q    357 356  62     0.840595027347    26.58543596   176.12317922
 Q    135 134  35     2.874108557449    94.48519931     5.60528652
 Q    359 135 134     1.606331223627   120.10487898    47.63855823
 Q    359 135 134     0.864580823290   104.76048743    65.04378943
 Q     38  29  15     1.978231533466    92.24135843    98.28910635
 Q    362  38  29     1.475296580353   149.38238513    97.05409772
 Q    362  38  29     0.811726554943   158.36906892    33.34758600
 Q    231 230  39     2.417002275547   129.73699798    45.43177713
 Q    365 231 230     1.523318745371    72.42914054   167.87547772
 Q    366 365 231     0.820365772080    24.85787423   323.90926568
 Q    180 179 152     2.364085446848   169.26076881   130.70117323
 Q    368 180 181     1.539967532125    79.43195686   199.02532003
 Q    369 368 180     0.829457654133    26.41276272   348.17768836
 Q    344  78  77     2.911855078811   132.41479264   219.05817411
 Q    371 344  78     1.509271347373    61.48379166   280.66914561
 Q    371 344  78     0.834925146345    44.30940004   255.92035518
 Q    103 101  25     2.097331638058   153.95109982   195.86109888
 Q    374 103 101     1.598342891873    69.67843657   166.66312155
 Q    374 103 101     0.860755482120    71.66146448   191.54331286
 Q    181 180 179     1.882392095181    85.77653438   127.34273483
 Q    377 181 180     1.546641522784   128.17682911    58.03946944
 Q    377 181 180     0.845340168216   152.36258109    65.80648672
 Q    138 137  75     2.873290796282   113.61607872    93.70699101
 Q    380 138 137     1.540259718359    83.41391191   217.32994954
 Q    380 138 137     0.848704895709    96.28119714   239.91597479
 Q    143  46  44     2.431337080703    25.03736667   138.67540005
 Q    383 143  46     1.462121745957   153.08359337   117.33546148
 Q    383 143  46     0.823286098510   161.21825321   189.98762580
 Q    311 177 176     2.736293112954    62.64028236   179.70891901
 Q    386 311 177     1.530653455228   106.60923169   358.24225187
 Q    387 386 311     0.826196102629    24.42945238   139.41754058
 Q    322 320 306     2.359427896758   121.07036112   291.11117226
 Q    389 322 320     1.464854941624   105.93855911   256.86915250
 Q    390 389 322     0.821827232452    27.36930713   225.59539673
 Q    222 221 125     1.741780698021   169.72131530   166.14994061
 Q    392 222 223     1.544376897004   114.60981301   166.96492418
 Q    393 392 222     0.816945530620    24.52982171    22.01966183
 Q    135 134  35     2.301064970834   135.89762360   121.69162220
 Q    395 135 134     1.490670989857    59.76760702   279.13050293
 Q    396 395 135     0.813080561814    26.20097344   310.50289551
 Q    262 261 260     3.269908255594    85.23581894   230.37581828
 Q    398 262 261     1.523482851889    95.40445241   334.60583645
 Q    399 398 262     0.836301381082    24.59453035   176.36386318
 Q    245 111 110     2.322024978332   109.02589339    84.90326755
 Q    401 245 111     1.620185174602    78.34833714   103.19281792
 Q    401 245 111     0.880056816348    62.48070754    83.18804691
 Q    148 146  74     2.139742975219   111.41953900   240.21915000
 Q    404 148 146     1.624407584321   109.06426382    12.53173252
 Q    404 148 146     0.868389313615   129.95240199     1.46371383
 Q    251  52  50     2.533002171337   104.16329379   353.92108535
 Q    407 251  52     1.605615146914    61.12771191   196.65659394
 Q    408 407 251     0.841724420461    23.79524106    26.61461708
 Q    131  57  56     4.165453156621   116.84891272   125.36089825
 Q    410 131  57     1.499533260718    26.53638118    71.82786203
 Q    411 410 131     0.812096053432    24.35425736    71.93389462
 Q    394 393 392     1.978736970898    97.13913767   217.88901277
 Q    413 394 393     1.545509624687   122.80604558   147.35799802
 Q    413 394 393     0.856095789033   139.74963663   121.16768701
 Q    314 187 185     2.240290159778    70.91183451    40.02675882
 Q    416 314 187     1.521512405470    72.24416460   138.38880014
 Q    416 314 187     0.814739222083    94.15976999   154.69310136
 Q     74  28  26     2.008332641770    86.07507733   111.50528102
 Q    419  74  28     1.508940025316   161.52082163   147.78274529
 Q    420 419  74     0.816210757096    25.27602930   200.38069089
 Q     68  33  32     1.843556345762   124.97943312     1.70967765
 Q    422  68  33     1.520723512017   140.42680171   168.95535726
 Q    423 422  68     0.816945530620    26.96344890   188.27875295
 Q    359 135 134     2.996080773277    77.43371143   214.78212657
 Q    425 359 135     1.525844028726    62.03283629   195.67880948
 Q    425 359 135     0.846758525201    47.17578130   168.55775803
 Q    225 224 191     2.807952991060   163.67147798     6.02685345
 Q    428 225 224     1.435026132166    73.01498224   295.17593100
 Q    429 428 225     0.805667425182    28.16036888    49.07891256
 Q    127 126 125     1.814690056180   108.11128805   121.12746961
 Q    431 127 126     1.516047492660   136.79067189    21.32187369
 Q    432 431 127     0.827888881433    25.86360046   205.46323666
 Q    145 144 143     2.127674787180    83.08207384   210.08230093
 Q    434 145 144     1.540259718359   167.57374423   121.93964436
 Q    434 145 144     0.833486652563   166.33632426   332.77716086
 Q    308 105 104     2.064025193645   106.23696883     4.28676027
 Q    437 308 105     1.492179613854    92.18826263   214.28769285
 Q    437 308 105     0.816945530620    89.79612372   188.62396064
 Q    178 177 176     1.940025773025   117.24946419   130.99638245
 Q    440 178 177     1.565662798945   164.62355634   186.02837019
 Q    441 440 178     0.837197706638    23.57161120   193.90229324
 Q    177 176 102     2.289825320849   114.50758195   171.94933030
 Q    443 177 176     1.649424141936    80.43335021   132.87884105
 Q    443 177 176     0.871607709925    59.78810796   141.74145052
 Q    390 389 322     2.658514622867   137.28902262     3.83628463
 Q    446 390 389     1.520427571442    83.14286970   269.20197552
 Q    447 446 390     0.839821409587    25.75933913   289.37395340
 Q     32  12  10     2.136094567195    91.41022126   335.84667130
 Q    449  32  12     1.498365776438   130.04584559   249.29137223
 Q    450 449  32     0.817435012707    24.37966680   164.56838523
 Q    450 449  32     1.920286436967   133.92711228    23.36080248
 Q    452 450 449     1.621912451398    87.42365745   149.57756746
 Q    453 452 450     0.869079973305    22.79288146    84.11175691
 Q    301 299 136     1.914027168041   107.52631785   202.18751525
 Q    455 301 299     1.566780137735   144.78996011    22.65595543
 Q    456 455 301     0.858195781859    24.51414142   139.18565557
 Q     83  13  10     1.955760721561   117.58117555   271.72001058
 Q    458  83  13     1.547255634987   137.49868888   101.15779451
 Q    459 458  83     0.852642949892    25.31187521   174.06595687
 Q    425 359 135     2.907954607624   109.62575630   298.49167660
 Q    461 425 359     1.564672489692    49.52626592    36.84359155
 Q    462 461 425     0.836958780347    23.01815623    17.37427279
 Q    355 354 353     2.010099500025   127.79757913   216.37633090
 Q    464 355 354     1.520690632575   135.78631775   308.77450455
 Q    464 355 354     0.850117638918   151.53929296   270.50710950
 Q    405 404 148     2.597421798630   155.41585357   341.32075548
 Q    467 405 404     1.494289128649    67.08087214   123.67185217
 Q    467 405 404     0.824257241400    45.85191195   105.77292342
 Q    464 355 354     2.783325349290    88.29872487    17.05092807
 Q    470 464 355     1.483273407029    73.59461300   140.23661526
 Q    470 464 355     0.817863069224    86.90765962   116.99326984
 Q    402 401 245     2.277915713981   136.74413486   115.70110531
 Q    473 402 401     1.466628787390    67.16156067   139.91870223
 Q    474 473 402     0.804052237109    25.64298203   330.75386497
 Q    365 231 230     2.881405906845   111.96986208     9.32486024
 Q    476 365 231     1.471495837575   166.66153021   256.47190909
 Q    477 476 365     0.815046010971    26.48154911   145.65187480
 Q    323 203 169     2.583215051056    97.17814878   316.11717264
 Q    479 323 203     1.523778199083    70.29211670    84.15570980
 Q    479 323 203     0.834326075345    46.39626134    91.26002212
 Q    228 227 198     2.281074308303   138.67941928   242.46027075
 Q    482 228 227     1.512514462741    75.20220194   224.71815384
 Q    483 482 228     0.833126641034    25.30520976   332.71763447
 Q    368 180 181     1.917837323654    99.15404044   315.84684367
 Q    485 368 180     1.550806241927   102.78363860   128.15803456
 Q    486 485 368     0.845103543952    24.76096659   350.24913351
 Q    265 264 263     2.030418676037   111.40711825   237.36219432
 Q    488 265 264     1.491609868565   133.85717723   224.02575542
 Q    488 265 264     0.829156197589   157.46597952   201.20146158
 Q    391 390 389     2.040441128776   112.24069315   118.58178877
 Q    491 391 390     1.544344521148   125.51834553    16.64924083
 Q    491 391 390     0.842080756222   149.86562891    16.87197310
 Q    194  48  47     2.918869644229   134.63876801   248.54281368
 Q    494 194  48     1.538765739156    34.87048158   244.39782979
 Q    495 494 194     0.819939022123    24.17966878   167.00491478
 Q    467 405 404     2.216551375448    77.66622089   230.07919042
 Q    497 467 405     1.483711562265    82.43786856   253.02575774
 Q    497 467 405     0.800687204843    97.00685124   231.19943910
 Q    446 390 389     2.712305292551   101.77272377    37.24778347
 Q    500 446 390     1.465400969018    62.98442457   286.16532609
 Q    501 500 446     0.810061726043    27.62930882   315.83047910
 Q    410 131  57     2.674864482549   141.63701858   333.97873856
 Q    503 410 131     1.600781059358    56.85748378   261.87154651
 Q    504 503 410     0.850058821494    24.32038982   321.18188018
 Q    476 365 231     2.079735560113    58.96315858   185.84824038
 Q    506 476 365     1.659548131269    76.58395204    79.38667834
 Q    506 476 365     0.883742043811    67.56925278    59.07491197
 Q    452 450 449     2.100499940490    89.47015485   253.88659743
 Q    509 452 450     1.530163389969   125.46842961    29.87341559
 Q    509 452 450     0.839344982710   139.97623717    60.08706460
 Q    333 332 142     2.242454012906   103.43432859   219.92018004
 Q    512 333 332     1.475703222196    89.79396170   181.95429745
 Q    512 333 332     0.819817052762   100.76566613   206.37062960
 Q    231 230  39     1.960892653870   112.81131520   246.08951901
 Q    515 231 230     1.565055909544   122.09972171   220.11301408
 Q    516 515 231     0.838152730712    24.76691188   228.80770259
 Q    460 459 458     2.179288874840   139.13330113   155.09388400
 Q    518 460 459     1.558043645088   123.00438266   178.77830881
 Q    518 460 459     0.850294066779   147.61325269   176.50997034
 Q    248 188 183     1.871496727221   121.09606806   119.17213874
 Q    521 248 188     1.495392924953   105.63815387    90.38183196
 Q    522 521 248     0.822496200599    26.01872091   301.86946924
 Q    471 470 464     2.368649404196   133.68838545    63.56268054
 Q    524 471 470     1.476279106402    56.26401238   254.31870212
 Q    525 524 471     0.826438140456    27.81369014   301.26825243
 Q     57  56  47     2.202226146425   160.13401116    34.61455161
 Q    527  57  56     1.619722198403    78.02988360   170.24060169
 Q    527  57  56     0.861800440937    61.18313174   152.47238185
 Q    474 473 402     2.425737001408   135.82030631   156.66880879
 Q    530 474 473     1.584077018330    67.97983434   302.75964063
 Q    531 530 474     0.840119039184    23.05723694   313.81137339
 Q    426 425 359     2.050487746854   113.17139826    65.73896325
 Q    533 426 425     1.602029962267    74.90437930   178.00382354
 Q    533 426 425     0.861336171306    65.58960548   155.82143972
 Q    506 476 365     2.530098812300   124.22571533   222.26243793
 Q    536 506 476     1.532090075681    59.95851113   285.09930283
 Q    537 536 506     0.843445315358    24.86979028    40.14643716
 Q    516 515 231     2.174074515742   101.57460588   188.41588042
 Q    539 516 515     1.501399347276   114.05090720   105.63813189
 Q    539 516 515     0.832045671823   118.91361672   134.96008424
 Q    236  81  80     1.921145491627    74.30871913   227.12452931
 Q    542 236  81     1.590471628166   153.46235091    13.11158968
 Q    543 542 236     0.868849814410    24.76443326   117.07611041
 Q    305 107  49     2.342541355024   122.55157584    74.77579608
 Q    545 305 107     1.531633115338    88.04340419   167.50415843
 Q    545 305 107     0.834086326467    66.32748769   152.44658842
 Q    323 203 169     2.185360382180   162.02460849   148.50577238
 Q    548 323 203     1.529477034806    64.80094003   165.83879904
 Q    549 548 323     0.836241591886    26.30173699   192.98081757
 Q    238 237 236     2.424046204180   115.53590526   161.97705882
 Q    551 238 237     1.572450317180   166.85387974   296.13988329
 Q    552 551 238     0.856387762640    23.51472580   157.35071319
 Q    460 459 458     2.086168737183   106.22491057   250.76687063
 Q    554 460 459     1.304645545733   118.88185030    32.28840544
 Q    555 554 460     0.757495874576    34.45431460   148.71172322
 Q     96  95  14     2.146322436168   137.74763807   258.13597325
 Q    557  96  95     1.550902962793   145.36045764   335.74628622
 Q    557  96  95     0.837018518314   123.45559972   348.16976044
 Q    259 258 257     2.238883650394    97.85930678   115.40914415
 Q    560 259 258     1.493753661083   143.19947167    82.70784320
 Q    561 560 259     0.819145896651    24.86227527   217.32397325
 Q    141 140  32     1.974892402132    87.56379267   101.39872343
 Q    563 141 140     1.522103807235   111.07247775   155.38660225
 Q    564 563 141     0.823043133742    24.67153389   147.79005135
 Q    453 452 450     2.474772716837   157.03356302   235.95812057
 Q    566 453 452     1.357239846158    75.58792793    46.63416421
 Q    566 453 452     0.773369252039    47.38705782    57.22716196
 Q    566 453 452     2.438298587130   129.15084458   264.78070120
 Q    569 566 453     1.563265812330    79.68536331   279.92899824
 Q    569 566 453     0.847407812095    66.91386688   259.00699833
 Q    274 272 237     3.500657081178    95.37040660   244.77491381
 Q    572 274 272     1.579145338466    26.98687737   238.54435696
 Q    573 572 274     0.845340168216    23.35937490   195.48083454
 Q    520 518 460     2.176189329999   115.30056975   129.47569151
 Q    575 520 518     1.618332475111   147.46506889   135.12149002
 Q    575 520 518     0.869712596206   151.87651187    86.59301628
 Q    373 371 344     1.829918030951   113.02540614   221.69933380
 Q    578 373 371     1.505622794726   143.04239767   330.97271909
 Q    579 578 373     0.809814793641    25.02655967   201.37725483
 Q    300 299 136     2.276795994375   162.25673808    51.52254606
 Q    581 300 299     1.586757700470    83.87292806   289.92243653
 Q    581 300 299     0.861510301738    64.86322350   275.22613567
 Q    280 278  86     2.071931466048   136.41496190   213.57274786
 Q    584 280 278     1.471393896956   108.16255815   102.03003785
 Q    584 280 278     0.824621125124   135.10760084   105.65052869
 Q    412 411 410     2.067123605400   115.98880099   242.82746307
 Q    587 412 411     1.483677862610   123.95237203    25.54423658
 Q    588 587 412     0.818657437516    25.80527913   157.50834388
 Q    166 164  71     1.918488988762   107.88446201   231.28624643
 Q    590 166 164     1.540000000000   144.82582674   202.47043094
 Q    591 590 166     0.841783820229    24.98843671   166.35247718
 Q     36  35  18     2.400041666305    98.22907909    41.90403005
 Q    593  36  35     1.578036754959   105.35834280   225.83372715
 Q    593  36  35     0.859883713068    92.26326124   245.78150459
 Q    417 416 314     2.487187166258   146.67424621   305.84766833
 Q    596 417 416     1.591131672741    59.61006108    75.89564860
 Q    596 417 416     0.860232526704    50.41412391   101.35354556
 Q    166 164  71     2.555503864212    98.10593250   102.01033928
 Q    599 166 164     1.528234275234    94.86778335   295.11869298
 Q    599 166 164     0.843208159353   119.94134837   288.51319637
 Q    331 330 329     2.212645475443    93.65493270   111.69118165
 Q    602 331 330     1.599093493202   152.83697263   250.58761504
 Q    602 331 330     0.835822947759   173.81068791   284.83324648
 Q    530 474 473     2.251355147461   153.08653871   245.87140384
 Q    605 530 474     1.664752233817    91.64819152   243.02715196
 Q    606 605 530     0.886002257333    21.37692240   259.14046001
 Q    146  74  28     2.291615150936   135.90718422   211.17969853
 Q    608 146  74     1.479898645178    78.99314386    55.28430435
 Q    608 146  74     0.811541742611    68.27457643    30.47855024
 Q    520 518 460     2.068550216939    92.88412520   219.42352359
 Q    611 520 518     1.518749485597   141.29977707   315.80885614
 Q    611 520 518     0.829276793357   167.00964253   332.85868220

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.164540851527     0.00000000     0.00000000
 H      1   2   0     2.042390967566   111.97263221     0.00000000
 C      1   2   3     2.912692704494   110.17175238   239.96391806
 H      4   1   2     2.045361211357   103.61480307   170.21552765
 H      4   1   2     2.030554478159   110.55127796   288.10613900
 C      4   1   2     2.971740803268   114.16380639    45.32198271
 H      7   4   1     2.022889820153   109.48815728    51.04504108
 H      7   4   1     2.093676698336   114.66925137   298.49429801
 C      7   4   1     2.908459806026   114.21679724   174.39234994
 H     10   7   4     2.055810123348   113.39374508   180.22929263
 H     10   7   4     2.018117804844   111.26777779    63.79078801
 O     10   7   4     2.729068133003   109.82984416   303.93929902
 H     13  10   7     1.813152589068   108.99471449   181.95980326
 O      1   2   3     2.717528681176   105.72425344   121.40746652
 H     15   1   2     1.813940231411   109.65061553   180.84620550
 O      8   7   4     5.448477318011   122.23599483   204.52968971
 H     17   8   7     1.836148778145   112.94180559   338.91594782
 H     17   8   7     1.848843769810    71.90783852    81.29018867
 O     11  10   7     4.281553965398   149.92551346   205.95726747
 H     20  11  10     1.799610714195   127.94321250    23.60795155
 H     20  11  10     1.813447995037   110.29933569   274.26866610
 O      9   7   4     5.466569762813   123.36819253   280.41665262
 H     23   9   7     1.889915097087    70.01242088   255.65133633
 H     23   9   7     1.831670122353   115.80113914   148.33063173
 O     16  15   1     3.609871574599   155.54882878    61.13514896
 H     26  16  15     1.879588909100    89.87636258    70.94406273
 H     26  16  15     1.827180488829   127.25389520   320.47083983
 O     15   1   2     5.286844490696   132.85171853   328.50471810
 H     29  15   1     1.866433436296    12.68024828    64.16954304
 H     29  15   1     1.747255948584   102.19670257   154.89265220
 O     12  10   7     6.049809986205   146.00229590   241.11453596
 H     32  12  10     1.778954097220    53.22168969   119.09289151
 H     32  12  10     1.823365401065   139.51448407    57.30828103
 O     18  17   8     3.902959310386   151.20163027   213.65652317
 H     35  18  17     1.801593975447   133.79784662   214.36740422
 H     35  18  17     1.891709305743   118.34756696   349.38803425
 O     29  15   1     5.312550886130   122.07953222    40.66636152
 H     38  29  15     1.862123513693    94.73346471   305.47264888
 H     38  29  15     1.848264225225    27.28370306   191.76613458
 O     31  29  15     3.638593940866   172.38596413   280.11573726
 H     41  31  29     1.848747191662   104.94523799   203.64759181
 H     41  31  29     1.860012805750    79.15451988   305.32055564
 O     17   8   7     5.299460585250   144.40049405   177.06663187
 H     44  17   8     1.872736714066     4.22190251    26.56036352
 H     44  17   8     1.801990365766   114.78868528   333.13740810
 O      3   1   2     5.546080604866   152.79246592    32.99728290
 H     47   3   1     1.880443677855    87.40549955    71.27399801
 H     47   3   1     1.853377265969    67.13148584   316.09624101
 O      2   1   3     5.420056085907   176.29244373   222.81284781
 H     50   2   1     1.828645710916    51.58876088   337.77495594
 H     50   2   1     1.891520521819    99.61669249    79.96971545
 O     51  50   2     3.422074370819   152.58829284   168.14047533
 H     53  51  50     1.875309221258   116.87654620   147.72600532
 H     53  51  50     1.819149748343   103.37651981   259.82760734
 O     47   3   1     5.103625181309    64.49787136   195.94925555
 H     56  47   3     1.890481873257   104.97194684   163.73666702
 H     56  47   3     1.881487867867     3.71434395   316.89282754
 O     25  23   9     5.907502726432   135.60794127   239.68447076
 H     59  25  23     1.892086817083   113.37444726    92.35141597
 H     59  25  23     1.811871939990    35.94096600   167.50149861
 O     24  23   9     5.278360630043   103.09277595   157.03156803
 H     62  24  23     1.770704647352    37.82299142   146.97423691
 H     62  24  23     1.778452177481    69.63712354   357.61625270
 O     19  17   8     3.848226717985   163.03123015   145.01735921
 H     65  19  17     1.864806414044   105.21241965    43.65916758
 H     65  19  17     1.879303899786   113.14163727   163.27321603
 O     33  32  12     3.662414057046   153.17998242   113.72885490
 H     68  33  32     1.824931530107   121.86637862   145.81692892
 H     68  33  32     1.824050747979   110.54785588   262.62531457
 O     41  31  29     5.301683838433    96.29703285    87.49854136
 H     71  41  31     1.847684498861   122.06827160    41.85954999
 H     71  41  31     1.779255181101    16.57954248   352.11582117
 O     28  26  16     5.438144586322    95.35127308   214.42728876
 H     74  28  26     1.911147597665    49.16596174   300.96143321
 H     74  28  26     1.795538180244   138.23893377   341.08247374
 O     21  20  11     5.146893844549   107.81175349   192.45824752
 H     77  21  20     1.841101508955    84.06014057   329.34725821
 H     77  21  20     1.740806032054    35.46075976   202.68161190
 O     22  20  11     3.671470894841   159.52939402    79.54110518
 H     80  22  20     1.851545912684   109.23722381    54.42293976
 H     80  22  20     1.895104200548    83.81551875   299.30403421
 O     13  10   7     5.138734885438   104.53211110   302.68079637
 H     83  13  10     1.867772272771     8.87924602    89.26665488
 H     83  13  10     1.839355009106   109.42364101    68.78852593
 O     28  26  16     3.143143480431   169.73741640   244.59515710
 H     86  28  26     1.849423132785   103.05141819   122.86545081
 H     86  28  26     1.830890107361    99.80030235    10.69764264
 O     72  71  41     3.676962274024   147.11348244   171.37237281
 H     89  72  71     1.803575055852    98.59076609   164.56708914
 H     89  72  71     1.790858272412    94.01157185   268.99931811
 O     24  23   9     3.077063758366   161.92368999   243.64663240
 H     92  24  23     1.853666261621   119.17825604   167.86844895
 H     92  24  23     1.787365274602   117.30538798    40.02533801
 O     14  13  10     3.504614170447   147.30027029   144.09942180
 H     95  14  13     1.834786866281    89.31904481   122.51701870
 H     95  14  13     1.885374753958    94.62201391    20.11999162
 O     27  26  16     4.483512151241   154.17140863   348.46177974
 H     98  27  26     1.824050747979    97.27243884   143.93725403
 H     98  27  26     1.839257932710   118.62544931    28.14080091
 O     25  23   9     3.350788717627   161.62959249    39.69461380
 H    101  25  23     1.876546578067   113.96155079   107.14555536
 H    101  25  23     1.854340409653   128.93261542   322.07589298
 O     21  20  11     3.457475903452   176.71186644     0.18193128
 H    104  21  20     1.852124430402   144.27603823   183.31493698
 H    104  21  20     1.841004524652    98.67027327    54.25961316
 Q     49  47   3    11.330968716844    94.16096397   153.56962368
 Q    107  49  47     3.095634434990   121.68691385   131.76790394
 Q    108 107  49     1.641017980355    23.40456526   213.76300716
 Q     99  98  27     4.338557696230   142.12652722   273.99484740
 Q    110  99  98     2.793025454475    75.68156865   160.32858439
 Q    111 110  99     1.516968752669    27.01544929   282.68061013
 Q     66  65  19     9.438912479558   136.33369200   211.08532941
 Q    113  66  65     2.867780043065   119.93100662   303.06633910
 Q    114 113  66     1.584329981713    25.27632115   340.22434470
 Q     43  41  31     7.807039370461   117.12842713   230.29371589
 Q    116  43  41     2.873937354489   110.92070538   251.79029143
 Q    116  43  41     1.584893379185    85.00472292   254.50117868
 Q     34  32  12    11.109468343794   149.96628809    98.60311709
 Q    119  34  32     2.992457559600    55.99831139   311.64322644
 Q    120 119  34     1.607711649070    22.46315211   121.46105281
 Q     46  44  17     4.190678080518   105.57265876    19.45400421
 Q    122  46  44     2.844084917361    87.04597355   230.54479686
 Q    123 122  46     1.568131137195    25.48268329   287.76970426
 Q     34  32  12     9.458206728502   130.39424092   277.12919101
 Q    125  34  32     2.886398157087    29.49867911    97.92084467
 Q    126 125  34     1.589842667931    24.83395476    58.20278313
 Q    111 110  99     5.245070969768    78.43684089    97.01724494
 Q    128 111 110     2.793536833699    78.41475512   277.90384882
 Q    129 128 111     1.558422667994    26.70162669    69.86382949
 Q     57  56  47     5.871333785850   133.71495507   115.01342743
 Q    131  57  56     3.002048698851   123.23250083   325.06656101
 Q    132 131  57     1.584329981713    21.50071432   176.31382812
 Q     35  18  17     3.820285981617   110.54343009    87.66174656
 Q    134  35  18     2.944397079810   137.36990543   281.65380813
 Q    134  35  18     1.608488884624   138.15639890   243.81302389
 Q     75  74  28     3.931584191113   140.91422572   194.23897117
 Q    137  75  74     2.585888426178   102.28585858   329.39392662
 Q    138 137  75     1.477495160624    30.61021694   317.04176710
 Q     32  12  10     6.159811552595   132.43530625   220.47325517
 Q    140  32  12     3.070499688995    33.11332250     4.15300518
 Q    140  32  12     1.623405638645    54.07951052     9.44487911
 Q     46  44  17     8.702778724938   105.32708275   135.51960564
 Q    143  46  44     2.814423381207    94.25086228   239.57657294
 Q    144 143  46     1.541140888823    27.79129302    30.51761042
 Q     74  28  26     6.699072481397   115.82777928   187.26936414
 Q    146  74  28     3.015638203697    21.34174422    22.16444329
 Q    146  74  28     1.630429600656    43.09603385     3.19905865
 Q    126 125  34     5.263557295818   141.08383011   230.82431492
 Q    149 126 125     2.721796108200    88.48165829   228.31963194
 Q    150 149 126     1.532659931529    27.97148629   352.10755551
 Q     53  51  50     3.427913202790   123.13565862    12.61258941
 Q    152  53  51     2.859799423942   132.87186607    25.73634270
 Q    152  53  51     1.567903393219   154.42605173    47.76990934
 Q    153 152  53     5.350762134349   125.73311232   151.51320170
 Q    155 153 152     2.972942234812   141.05235501   261.30077415
 Q    156 155 153     1.621424667024    24.10927136   274.39992801
 Q     71  41  31     4.101924707577   137.85241735   208.05990547
 Q    158  71  41     2.902744828617   155.61866243   127.91815305
 Q    158  71  41     1.569724419841   173.20281693    39.94758229
 Q     66  65  19     6.353022058402   136.55874995    83.10619676
 Q    161  66  65     2.888067900234    62.49424328    64.84534707
 Q    162 161  66     1.588943943909    25.07859074    75.24078728
 Q     71  41  31     9.756936208514    84.62381249   140.56806789
 Q    164  71  41     3.195034587027    50.97108207   288.69933433
 Q    164  71  41     1.664032359479    70.05491700   290.58351352
 Q    123 122  46     4.391082737970   130.26709287   303.34729614
 Q    167 123 122     2.978882185260   147.01489124   259.35638016
 Q    167 123 122     1.635350260516   126.28008462   281.43552534
 Q    140  32  12     5.321550662730   152.68023643    96.09531081
 Q    170 140  32     3.048204990223    70.28015517    32.45863696
 Q    170 140  32     1.641996945863    71.77895603    56.27318375
 Q    115 114 113     6.726097850977   104.69334847   102.53494530
 Q    173 115 114     2.960845677813   128.44607989   274.22228707
 Q    173 115 114     1.601480185120   114.26485757   250.84016280
 Q    102 101  25     5.009200260261   145.13200614   151.37366906
 Q    176 102 101     3.015282928131    71.08910775    90.41025576
 Q    177 176 102     1.627689473009    22.49423694    13.72608173
 Q    152  53  51     4.680916862007   102.97949419   181.58947070
 Q    179 152  53     2.785920381021   109.93532113   251.20418603
 Q    180 179 152     1.555326119177    26.63560889   109.74319926
 Q     34  32  12     7.194994215477   142.10059819   185.36100376
 Q    182  34  32     2.972161359552    79.56504283   266.32332759
 Q    183 182  34     1.605043984098    25.32302210   260.98851176
 Q     91  89  72     4.559529712164   153.33618021    33.15305993
 Q    185  91  89     2.965666138781    68.77585262    79.90546274
 Q    185  91  89     1.603151702311    64.97090056   106.26671748
 Q    183 182  34     4.858948560853   101.73497590    96.60582177
 Q    188 183 182     2.723435645791    95.31256361   325.37423068
 Q    189 188 183     1.539981874679    29.43954176   299.51817806
 Q     96  95  14     5.586594272690    90.85636928   191.54288489
 Q    191  96  95     2.803999555093    73.63562909   117.84438224
 Q    191  96  95     1.541488423135   102.05145595   119.03901479
 Q     48  47   3     8.038780363260   103.53641140   171.31042566
 Q    194  48  47     2.885160687295   118.49772332   101.28095866
 Q    194  48  47     1.581622880237   135.46702006    77.56688442
 Q    178 177 176     4.455587927145    92.03173618   274.94397103
 Q    197 178 177     3.033348928401   151.06378423    37.82018940
 Q    198 197 178     1.616019719253    24.53935942   223.64411063
 Q     64  62  24     6.713928621178   125.48170999   149.31687776
 Q    200  64  62     2.637234521942   100.84374267   181.16647416
 Q    200  64  62     1.488691658093   130.60440386   172.29995613
 Q    169 167 123     6.560072067907   121.38678993    44.96196077
 Q    203 169 167     2.832131491438    19.07422898    94.86530425
 Q    204 203 169     1.550727273749    26.11445691   170.75816707
 Q    170 140  32     4.877763498203   107.17000696   255.22599446
 Q    206 170 140     2.699201091040    61.16035461   344.23872443
 Q    207 206 170     1.486050641863    27.95201856     6.61908772
 Q    127 126 125     4.072611920432   113.79375176   223.14718162
 Q    209 127 126     2.927612128241   141.87750318   162.30895178
 Q    209 127 126     1.602371877942   163.59217590   136.16952803
 Q    187 185  91     4.094474459257    99.50385146   162.50612979
 Q    212 187 185     2.892268908214   123.68404715   338.80292770
 Q    213 212 187     1.601034152474    26.01729609   174.95313102
 Q    119  34  32     3.945004153573    89.24647845   166.69604464
 Q    215 119  34     2.935955783391    67.59350399   308.25127493
 Q    215 119  34     1.571997736629    68.16873098   281.70259742
 Q    117 116  43     6.246223822025    90.56192637   284.54557283
 Q    218 117 116     3.069859959147    36.53325205    33.39478471
 Q    219 218 117     1.632290260021    22.20837736   160.14070373
 Q    125  34  32     8.900068433039   142.74797673    27.75901933
 Q    221 125  34     2.936867882510    71.73677122    65.37381034
 Q    221 125  34     1.598355342757    84.78899915    45.37810496
 Q    191  96  95    11.511488203415   119.54432297     1.64349392
 Q    224 191  96     2.951181134739    49.64930376   205.09769409
 Q    225 224 191     1.606156049626    24.54557639   144.49011769
 Q    198 197 178     8.060983396667   101.02893077   343.26502953
 Q    227 198 197     3.047677755939    72.00345416   256.90547157
 Q    228 227 198     1.652727295216    23.70407759   103.43450747
 Q     39  38  29    10.281186978131    98.56137001   264.58505090
 Q    230  39  38     2.907047470216    57.01744004   227.48383253
 Q    230  39  38     1.583540888500    63.10950595   201.21316729
 Q     71  41  31     3.956122592551    78.22468161   113.95019919
 Q    233  71  41     2.891836733292   125.28999481   263.51327629
 Q    234 233  71     1.548883912297    24.03847730   208.68105643
 Q     81  80  22     9.867953731593   154.67796729   144.73356293
 Q    236  81  80     3.015164493640    61.33088717   137.93613886
 Q    237 236  81     1.616019719253    23.87515633   357.05045108
 Q    130 129 128     4.303475278981   123.51227560   160.67345122
 Q    239 130 129     2.869211707871   145.32600526   158.19977185
 Q    240 239 130     1.566878135686    25.89753536   241.42083938
 Q    129 128 111     5.624467546324   141.18188588   267.29606286
 Q    242 129 128     2.826641208308    43.71571706    32.67856726
 Q    242 129 128     1.553258323732    21.03334539     0.03295603
 Q    111 110  99     4.342301184137   149.77398310   169.81413708
 Q    245 111 110     3.194196207969    94.01719822   278.60561871
 Q    245 111 110     1.676433131916    72.74990679   286.33920712
 Q    188 183 182     5.441919127261   112.48420969   188.82237495
 Q    248 188 183     2.866596824139   101.67919825     0.33312738
 Q    249 248 188     1.580606521849    25.93693817   224.87742866
 Q     52  50   2     4.644806912306   175.47758132   154.28156043
 Q    251  52  50     2.993233139989    72.79785149   195.04046496
 Q    252 251  52     1.630867593841    23.93773317   336.85147747
 Q     59  25  23     3.487504811588   134.35903626   262.01918125
 Q    254  59  25     2.883117700940   151.72488281    10.55780525
 Q    254  59  25     1.582638585926   167.43694371    75.93749374
 Q    125  34  32     5.379350322294   127.95825767   278.72273943
 Q    257 125  34     2.880825356992   140.51792078   107.56688661
 Q    258 257 125     1.577100718357    24.38186768   291.08268607
 Q    221 125  34     5.227236629966   127.00954999   287.00039842
 Q    260 221 125     3.138197360633    63.53429934    22.07013921
 Q    261 260 221     1.672060608905    20.25685683   158.04808195
 Q     81  80  22     5.293493614483    88.29628223   129.49718867
 Q    263  81  80     2.707721046670   108.80016974    51.25798266
 Q    264 263  81     1.500637698276    29.16360324   230.16050022
 Q    136 134  35     7.390689677177   144.22417557   302.12006822
 Q    266 136 134     3.102893483887    33.07922660   235.32490905
 Q    266 136 134     1.674408260416    53.27911517   251.59995397
 Q    163 162 161     3.757752609507   122.20507129   143.47447302
 Q    269 163 162     2.868589332707   123.66744000   301.89410710
 Q    270 269 163     1.565396022664    24.91875582   202.67717248
 Q    237 236  81     4.874284729908   149.05181104   182.50904092
 Q    272 237 236     2.994485576278    63.29210316   151.90695719
 Q    272 237 236     1.602260443478    53.44033220   126.36066212
 Q    167 123 122     6.977415513862   118.08178076    87.95099545
 Q    275 167 123     2.707127501284    33.36920412    84.56262350
 Q    275 167 123     1.484848627073    55.09554059   109.39914851
 Q     86  28  26     3.715655239656    98.91833603   212.50866310
 Q    278  86  28     2.725270756893   119.82498716    24.07175815
 Q    278  86  28     1.537661225569   141.41317954     0.25865233
 Q     37  35  18     5.893128446072   109.76945660   280.52830799
 Q    281  37  35     2.872259396782   148.39711385   347.03919335
 Q    282 281  37     1.605488902743    26.81103900    48.68421007
 Q    200  64  62     3.956393383652    41.43041795   358.97336656
 Q    284 200  64     2.807372463483    81.40371172   215.87342173
 Q    284 200  64     1.548307411769    73.14059810   244.56874857
 Q    242 129 128     4.551455510050   161.78301956    87.56346165
 Q    287 242 129     2.857238418341    57.34429960   224.85526875
 Q    288 287 242     1.574494594040    25.19684274   286.69980253
 Q    283 282 281     4.143415779323   112.77107183   155.00670456
 Q    290 283 282     2.888315187494   110.26055394    30.96673894
 Q    290 283 282     1.580267590459   133.86171952    23.35051576
 Q    215 119  34     4.258723308362    74.75599609    84.75411932
 Q    293 215 119     2.957345930328    98.68569665   295.66596316
 Q    293 215 119     1.618007308316   105.97332620   272.03136111
 Q     65  19  17     3.061181357310   102.48604548   285.24300755
 Q    296  65  19     2.928709731294   140.68346181   159.87826878
 Q    297 296  65     1.605377684642    24.74653911   185.18538041
 Q    136 134  35     3.912280805578   101.01524164   332.93402827
 Q    299 136 134     2.851984297715   134.61876327    47.91083041
 Q    299 136 134     1.555326119177   158.70519074    63.68274631
 Q    130 129 128     4.213792674418   105.29873950    95.31696162
 Q    302 130 129     2.933035160153   133.03287812   210.90545545
 Q    302 130 129     1.613365791551   157.03048509   222.54429861
 Q    107  49  47     4.427366601408    20.90815205   359.86636246
 Q    305 107  49     2.835470935940    55.79289972   249.23748727
 Q    305 107  49     1.579928586360    41.98931884   279.67488029
 Q    105 104  21     5.098549749762   165.73358229   227.36944366
 Q    308 105 104     2.906556062112    63.43724803   122.60006546
 Q    308 105 104     1.553832987381    47.84847408   144.28894647
 Q    177 176 102     8.326897607842    97.73248974    87.63483142
 Q    311 177 176     2.813471587095    50.34028729   346.50724021
 Q    312 311 177     1.564483255226    27.91125718   129.23903644
 Q    187 185  91     4.490714585042   143.40539781    68.57842772
 Q    314 187 185     3.013742916713   123.54411154   244.78723843
 Q    315 314 187     1.613587118912    21.63806594   175.21315599
 Q     71  41  31     3.851241461479    85.45980040   293.06736652
 Q    317  71  41     2.878407126264   124.30849372   298.48926281
 Q    317  71  41     1.557620450147   148.77602275   289.60514733
 Q    306 305 107     4.992490501933   152.71045038   184.17052602
 Q    320 306 305     2.919795051575    75.36583116     5.10950101
 Q    320 306 305     1.591638593574    63.08400138   342.66065640
 Q    203 169 167     3.942378164954   118.73099812   235.47761766
 Q    323 203 169     2.741470975030    74.84946904   163.54456116
 Q    324 323 203     1.547615327665    29.66215933   308.79323008
 Q    121 120 119     3.707573326357   105.07419296   232.03858971
 Q    326 121 120     2.778218780271   161.21024837   150.94448830
 Q    326 121 120     1.526005044554   167.50277958    38.56685129
 Q    243 242 129     4.431679751209   126.51929394   176.39123864
 Q    329 243 242     2.993352442213    64.80612959   206.34876807
 Q    330 329 243     1.609043823017    22.39682287    39.17617317
 Q    142 140  32     3.763592535338   101.03887358   214.30176626
 Q    332 142 140     2.990607286980   136.08001995    19.01096846
 Q    332 142 140     1.580493552795   152.36645778   353.98493734
 Q    155 153 152     5.442706527392    82.48485491    55.88408298
 Q    335 155 153     2.761458293123    53.98915653   350.38935951
 Q    336 335 155     1.535337068821    27.65731784    60.35500890
 Q    281  37  35     5.293695994812    72.70641760   283.11765905
 Q    338 281  37     2.949607655503    91.32491184   310.17193703
 Q    339 338 281     1.589393369443    23.98933836    83.97436836
 Q     97  95  14     6.202822738183   167.78551893   278.11127264
 Q    341  97  95     2.794623203850    48.87666576    54.45809992
 Q    341  97  95     1.546922933926    25.78606074    31.25140376
 Q     78  77  21     6.640606263386    97.73850423   270.17453476
 Q    344  78  77     2.948638943246    68.56274419    29.84499502
 Q    344  78  77     1.608932850650    58.59577575     5.25098971
 Q    184 183 182     4.056093664557   118.36485210   108.91169230
 Q    347 184 183     2.857238418341   159.49015504   332.98785390
 Q    347 184 183     1.515673456001   138.57773347   359.61708091
 Q    175 173 115     3.961625040132   113.17581498   302.80435666
 Q    350 175 173     2.945852121079   155.30689642   340.30495443
 Q    351 350 175     1.595783930405    22.96108868   182.19492309
 Q    117 116  43     5.598024623890   124.32618711    60.52945926
 Q    353 117 116     2.914653701277    43.64113673   307.28512877
 Q    354 353 117     1.585794398803    24.74078119   204.38844198
 Q     62  24  23     3.478071623386   161.12623926   145.76055084
 Q    356  62  24     2.848476166512   140.33088844   300.96364701
 Q    357 356  62     1.588494391221    26.58543596   176.12317922
 Q    135 134  35     5.431278052738    94.48519931     5.60528652
 Q    359 135 134     3.035526093022   120.10487898    47.63855823
 Q    359 135 134     1.633820976657   104.76048743    65.04378943
 Q     38  29  15     3.738315827738    92.24135843    98.28910635
 Q    362  38  29     2.787906503177   149.38238513    97.05409772
 Q    362  38  29     1.533940884474   158.36906892    33.34758600
 Q    231 230  39     4.567472365849   129.73699798    45.43177713
 Q    365 231 230     2.878655243421    72.42914054   167.87547772
 Q    366 365 231     1.550266638874    24.85787423   323.90926568
 Q    180 179 152     4.467474051732   169.26076881   130.70117323
 Q    368 180 181     2.910116890847    79.43195686   199.02532003
 Q    369 368 180     1.567447805996    26.41276272   348.17768836
 Q    344  78  77     5.502608640621   132.41479264   219.05817411
 Q    371 344  78     2.852109508309    61.48379166   280.66914561
 Q    371 344  78     1.577779868917    44.30940004   255.92035518
 Q    103 101  25     3.963382407938   153.95109982   195.86109888
 Q    374 103 101     3.020430333739    69.67843657   166.66312155
 Q    374 103 101     1.626592129479    71.66146448   191.54331286
 Q    181 180 179     3.557205536550    85.77653438   127.34273483
 Q    377 181 180     2.922728905413   128.17682911    58.03946944
 Q    377 181 180     1.597461407932   152.36258109    65.80648672
 Q    138 137  75     5.429732708090   113.61607872    93.70699101
 Q    380 138 137     2.910669042810    83.41391191   217.32994954
 Q    380 138 137     1.603819821408    96.28119714   239.91597479
 Q    143  46  44     4.594561221776    25.03736667   138.67540005
 Q    383 143  46     2.763009674309   153.08359337   117.33546148
 Q    383 143  46     1.555785256049   161.21825321   189.98762580
 Q    311 177 176     5.170844605618    62.64028236   179.70891901
 Q    386 311 177     2.892515836320   106.60923169   358.24225187
 Q    387 386 311     1.561284366883    24.42945238   139.41754058
 Q    322 320 306     4.458672557606   121.07036112   291.11117226
 Q    389 322 320     2.768174665590   105.93855911   256.86915250
 Q    390 389 322     1.553028398733    27.36930713   225.59539673
 Q    222 221 125     3.291488504611   169.72131530   166.14994061
 Q    392 222 223     2.918449382893   114.60981301   166.96492418
 Q    393 392 222     1.543803319203    24.52982171    22.01966183
 Q    135 134  35     4.348382611236   135.89762360   121.69162220
 Q    395 135 134     2.816959926610    59.76760702   279.13050293
 Q    396 395 135     1.536499586644    26.20097344   310.50289551
 Q    262 261 260     6.179231086120    85.23581894   230.37581828
 Q    398 262 261     2.878965359796    95.40445241   334.60583645
 Q    399 398 262     1.580380575665    24.59453035   176.36386318
 Q    245 111 110     4.387991285173   109.02589339    84.90326755
 Q    401 245 111     3.061706266237    78.34833714   103.19281792
 Q    401 245 111     1.663066365188    62.48070754    83.18804691
 Q    148 146  74     4.043528220146   111.41953900   240.21915000
 Q    404 148 146     3.069685464232   109.06426382    12.53173252
 Q    404 148 146     1.641017980355   129.95240199     1.46371383
 Q    251  52  50     4.786680400456   104.16329379   353.92108535
 Q    407 251  52     3.034172904143    61.12771191   196.65659394
 Q    408 407 251     1.590628634904    23.79524106    26.61461708
 Q    131  57  56     7.871565689691   116.84891272   125.36089825
 Q    410 131  57     2.833707191463    26.53638118    71.82786203
 Q    411 410 131     1.534639135425    24.35425736    71.93389462
 Q    394 393 392     3.739270966063    97.13913767   217.88901277
 Q    413 394 393     2.920589927998   122.80604558   147.35799802
 Q    413 394 393     1.617786585676   139.74963663   121.16768701
 Q    314 187 185     4.233534862500    70.91183451    40.02675882
 Q    416 314 187     2.875241755703    72.24416460   138.38880014
 Q    416 314 187     1.539634000300    94.15976999   154.69310136
 Q     74  28  26     3.795198678760    86.07507733   111.50528102
 Q    419  74  28     2.851483400359   161.52082163   147.78274529
 Q    420 419  74     1.542414798473    25.27602930   200.38069089
 Q     68  33  32     3.483816605943   124.97943312     1.70967765
 Q    422  68  33     2.873750963126   140.42680171   168.95535726
 Q    423 422  68     1.543803319203    26.96344890   188.27875295
 Q    359 135 134     5.661772136601    77.43371143   214.78212657
 Q    425 359 135     2.883427337372    62.03283629   195.67880948
 Q    425 359 135     1.600141714192    47.17578130   168.55775803
 Q    225 224 191     5.306262150027   163.67147798     6.02685345
 Q    428 225 224     2.711806384814    73.01498224   295.17593100
 Q    429 428 225     1.522490788616    28.16036888    49.07891256
 Q    127 126 125     3.429267224131   108.11128805   121.12746961
 Q    431 127 126     2.864914567145   136.79067189    21.32187369
 Q    432 431 127     1.564483255226    25.86360046   205.46323666
 Q    145 144 143     4.020722649819    83.08207384   210.08230093
 Q    434 145 144     2.910669042810   167.57374423   121.93964436
 Q    434 145 144     1.575061509622   166.33632426   332.77716086
 Q    308 105 104     3.900442349502   106.23696883     4.28676027
 Q    437 308 105     2.819810812803    92.18826263   214.28769285
 Q    437 308 105     1.543803319203    89.79612372   188.62396064
 Q    178 177 176     3.666117403766   117.24946419   130.99638245
 Q    440 178 177     2.958673908074   164.62355634   186.02837019
 Q    441 440 178     1.582074385493    23.57161120   193.90229324
 Q    177 176 102     4.327142750922   114.50758195   171.94933030
 Q    443 177 176     3.116959906936    80.43335021   132.87884105
 Q    443 177 176     1.647099867972    59.78810796   141.74145052
 Q    390 389 322     5.023864560244   137.28902262     3.83628463
 Q    446 390 389     2.873191716488    83.14286970   269.20197552
 Q    447 446 390     1.587032465522    25.75933913   289.37395340
 Q     32  12  10     4.036633728156    91.41022126   335.84667130
 Q    449  32  12     2.831500965908   130.04584559   249.29137223
 Q    450 449  32     1.544728306295    24.37966680   164.56838523
 Q    450 449  32     3.628815464551   133.92711228    23.36080248
 Q    452 450 449     3.064970346339    87.42365745   149.57756746
 Q    453 452 450     1.642323138022    22.79288146    84.11175691
 Q    301 299 136     3.616987160483   107.52631785   202.18751525
 Q    455 301 299     2.960785372386   144.78996011    22.65595543
 Q    456 455 301     1.621754996999    24.51414142   139.18565557
 Q     83  13  10     3.695852147230   117.58117555   271.72001058
 Q    458  83  13     2.923889409292   137.49868888   101.15779451
 Q    459 458  83     1.611261665314    25.31187521   174.06595687
 Q    425 359 135     5.495237818283   109.62575630   298.49167660
 Q    461 425 359     2.956802494799    49.52626592    36.84359155
 Q    462 461 425     1.581622880237    23.01815623    17.37427279
 Q    355 354 353     3.798537556979   127.79757913   216.37633090
 Q    464 355 354     2.873688829985   135.78631775   308.77450455
 Q    464 355 354     1.606489519171   151.53929296   270.50710950
 Q    405 404 148     4.908415853688   155.41585357   341.32075548
 Q    467 405 404     2.823797218043    67.08087214   123.67185217
 Q    467 405 404     1.557620450147    45.85191195   105.77292342
 Q    464 355 354     5.259722651759    88.29872487    17.05092807
 Q    470 464 355     2.802980521013    73.59461300   140.23661526
 Q    470 464 355     1.545537215881    86.90765962   116.99326984
 Q    402 401 245     4.304636855579   136.74413486   115.70110531
 Q    473 402 401     2.771526748291    67.16156067   139.91870223
 Q    474 473 402     1.519438525503    25.64298203   330.75386497
 Q    365 231 230     5.445068044600   111.96986208     9.32486024
 Q    476 365 231     2.780724140221   166.66153021   256.47190909
 Q    477 476 365     1.540213747280    26.48154911   145.65187480
 Q    323 203 169     4.881568991518    97.17814878   316.11717264
 Q    479 323 203     2.879523485106    70.29211670    84.15570980
 Q    479 323 203     1.576647788791    46.39626134    91.26002212
 Q    228 227 198     4.310605733817   138.67941928   242.46027075
 Q    482 228 227     2.858238108175    75.20220194   224.71815384
 Q    483 482 228     1.574381186427    25.30520976   332.71763447
 Q    368 180 181     3.624187311118    99.15404044   315.84684367
 Q    485 368 180     2.930599084018   102.78363860   128.15803456
 Q    486 485 368     1.597014252875    24.76096659   350.24913351
 Q    265 264 263     3.836935234909   111.40711825   237.36219432
 Q    488 265 264     2.818734150242   133.85717723   224.02575542
 Q    488 265 264     1.566878135686   157.46597952   201.20146158
 Q    391 390 389     3.855874925775   112.24069315   118.58178877
 Q    491 391 390     2.918388201392   125.51834553    16.64924083
 Q    491 391 390     1.591302011906   149.86562891    16.87197310
 Q    194  48  47     5.515864248208   134.63876801   248.54281368
 Q    494 194  48     2.907845831266    34.87048158   244.39782979
 Q    495 494 194     1.549460198328    24.17966878   167.00491478
 Q    467 405 404     4.188675061363    77.66622089   230.07919042
 Q    497 467 405     2.803808514414    82.43786856   253.02575774
 Q    497 467 405     1.513079536089    97.00685124   231.19943910
 Q    446 390 389     5.125514194506   101.77272377    37.24778347
 Q    500 446 390     2.769206507828    62.98442457   286.16532609
 Q    501 500 446     1.530794813793    27.62930882   315.83047910
 Q    410 131  57     5.054761317370   141.63701858   333.97873856
 Q    503 410 131     3.025037802555    56.85748378   261.87154651
 Q    504 503 410     1.606378370348    24.32038982   321.18188018
 Q    476 365 231     3.930130639592    58.96315858   185.84824038
 Q    506 476 365     3.136091474160    76.58395204    79.38667834
 Q    506 476 365     1.670030435835    67.56925278    59.07491197
 Q    452 450 449     3.969369631845    89.47015485   253.88659743
 Q    509 452 450     2.891589747193   125.46842961    29.87341559
 Q    509 452 450     1.586132149202   139.97623717    60.08706460
 Q    333 332 142     4.237623952306   103.43432859   219.92018004
 Q    512 333 332     2.788674944896    89.79396170   181.95429745
 Q    512 333 332     1.549229709639   100.76566613   206.37062960
 Q    231 230  39     3.705550093832   112.81131520   246.08951901
 Q    515 231 230     2.957527053314   122.09972171   220.11301408
 Q    516 515 231     1.583879119444    24.76691188   228.80770259
 Q    460 459 458     4.118259140148   139.13330113   155.09388400
 Q    518 460 459     2.944275793913   123.00438266   178.77830881
 Q    518 460 459     1.606822919511   147.61325269   176.50997034
 Q    248 188 183     3.536616274978   121.09606806   119.17213874
 Q    521 248 188     2.825883090765   105.63815387    90.38183196
 Q    522 521 248     1.554292565323    26.01872091   301.86946924
 Q    471 470 464     4.476098681207   133.68838545    63.56268054
 Q    524 471 470     2.789763208330    56.26401238   254.31870212
 Q    525 524 471     1.561741752089    27.81369014   301.26825243
 Q     57  56  47     4.161604301705   160.13401116    34.61455161
 Q    527  57  56     3.060831368015    78.02988360   170.24060169
 Q    527  57  56     1.628566815464    61.18313174   152.47238185
 Q    474 473 402     4.583978605581   135.82030631   156.66880879
 Q    530 474 473     2.993471739682    67.97983434   302.75964063
 Q    531 530 474     1.587594903951    23.05723694   313.81137339
 Q    426 425 359     3.874860282516   113.17139826    65.73896325
 Q    533 426 425     3.027397887020    74.90437930   178.00382354
 Q    533 426 425     1.627689473009    65.58960548   155.82143972
 Q    506 476 365     4.781193847006   124.22571533   222.26243793
 Q    536 506 476     2.895230655536    59.95851113   285.09930283
 Q    537 536 506     1.593880654966    24.86979028    40.14643716
 Q    516 515 231     4.108405429490   101.57460588   188.41588042
 Q    539 516 515     2.837233583999   114.05090720   105.63813189
 Q    539 516 515     1.572338450661   118.91361672   134.96008424
 Q    236  81  80     3.630438842593    74.30871913   227.12452931
 Q    542 236  81     3.005555801005   153.46235091    13.11158968
 Q    543 542 236     1.641888200743    24.76443326   117.07611041
 Q    305 107  49     4.426761618381   122.55157584    74.77579608
 Q    545 305 107     2.894367125633    88.04340419   167.50415843
 Q    545 305 107     1.576194729072    66.32748769   152.44658842
 Q    323 203 169     4.129732626241   162.02460849   148.50577238
 Q    548 323 203     2.890292723906    64.80094003   165.83879904
 Q    549 548 323     1.580267590459    26.30173699   192.98081757
 Q    238 237 236     4.580783461872   115.53590526   161.97705882
 Q    551 238 237     2.971500458668   166.85387974   296.13988329
 Q    552 551 238     1.618338335832    23.51472580   157.35071319
 Q    460 459 458     3.942287582424   106.22491057   250.76687063
 Q    554 460 459     2.465422783275   118.88185030    32.28840544
 Q    555 554 460     1.431459750524    34.45431460   148.71172322
 Q     96  95  14     4.055961599449   137.74763807   258.13597325
 Q    557  96  95     2.930781859966   145.36045764   335.74628622
 Q    557  96  95     1.581735768633   123.45559972   348.16976044
 Q    259 258 257     4.230876944958    97.85930678   115.40914415
 Q    560 259 258     2.822785330990   143.19947167    82.70784320
 Q    561 560 259     1.547961408396    24.86227527   217.32397325
 Q    141 140  32     3.732005783992    87.56379267   101.39872343
 Q    563 141 140     2.876359343073   111.07247775   155.38660225
 Q    564 563 141     1.555326119177    24.67153389   147.79005135
 Q    453 452 450     4.676642678522   157.03356302   235.95812057
 Q    566 453 452     2.564811607285    75.58792793    46.63416421
 Q    566 453 452     1.461456086750    47.38705782    57.22716196
 Q    566 453 452     4.607716562403   129.15084458   264.78070120
 Q    569 566 453     2.954144259826    79.68536331   279.92899824
 Q    569 566 453     1.601368688605    66.91386688   259.00699833
 Q    274 272 237     6.615283172198    95.37040660   244.77491381
 Q    572 274 272     2.984152215360    26.98687737   238.54435696
 Q    573 572 274     1.597461407932    23.35937490   195.48083454
 Q    520 518 460     4.112401849259   115.30056975   129.47569151
 Q    575 520 518     3.058205171591   147.46506889   135.12149002
 Q    575 520 518     1.643518622052   151.87651187    86.59301628
 Q    373 371 344     3.458043926022   113.02540614   221.69933380
 Q    578 373 371     2.845214743022   143.04239767   330.97271909
 Q    579 578 373     1.530328179180    25.02655967   201.37725483
 Q    300 299 136     4.302520892177   162.25673808    51.52254606
 Q    581 300 299     2.998537494778    83.87292806   289.92243653
 Q    581 300 299     1.628018531836    64.86322350   275.22613567
 Q    280 278  86     3.915383039085   136.41496190   213.57274786
 Q    584 280 278     2.780531500370   108.16255815   102.03003785
 Q    584 280 278     1.558308090729   135.10760084   105.65052869
 Q    412 411 410     3.906297499169   115.98880099   242.82746307
 Q    587 412 411     2.803744831295   123.95237203    25.54423658
 Q    588 587 412     1.547038354403    25.80527913   157.50834388
 Q    166 164  71     3.625418779703   107.88446201   231.28624643
 Q    590 166 164     2.910178246239   144.82582674   202.47043094
 Q    591 590 166     1.590740884200    24.98843671   166.35247718
 Q     36  35  18     4.535421459316    98.22907909    41.90403005
 Q    593  36  35     2.982057296133   105.35834280   225.83372715
 Q    593  36  35     1.624944724718    92.26326124   245.78150459
 Q    417 416 314     4.700102588032   146.67424621   305.84766833
 Q    596 417 416     3.006803104489    59.61006108    75.89564860
 Q    596 417 416     1.625603886962    50.41412391   101.35354556
 Q    166 164  71     4.829202437537    98.10593250   102.01033928
 Q    599 166 164     2.887944248664    94.86778335   295.11869298
 Q    599 166 164     1.593432495066   119.94134837   288.51319637
 Q    331 330 329     4.181293980048    93.65493270   111.69118165
 Q    602 331 330     3.021848764687   152.83697263   250.58761504
 Q    602 331 330     1.579476467711   173.81068791   284.83324648
 Q    530 474 473     4.254444658896   153.08653871   245.87140384
 Q    605 530 474     3.145925802749    91.64819152   243.02715196
 Q    606 605 530     1.674301620396    21.37692240   259.14046001
 Q    146  74  28     4.330525039614   135.90718422   211.17969853
 Q    608 146  74     2.796603145348    78.99314386    55.28430435
 Q    608 146  74     1.533591639780    68.27457643    30.47855024
 Q    520 518 460     3.908993404279    92.88412520   219.42352359
 Q    611 520 518     2.870020593811   141.29977707   315.80885614
 Q    611 520 518     1.567106028661   167.00964253   332.85868220

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final093.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2852
Number of shells                            ...   1140
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    249991
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    295955
          la=0 lb=0:  66140 shell pairs
          la=1 lb=0:  72123 shell pairs
          la=1 lb=1:  19648 shell pairs
          la=2 lb=0:  37138 shell pairs
          la=2 lb=1:  21176 shell pairs
          la=2 lb=2:   5542 shell pairs
          la=3 lb=0:  14491 shell pairs
          la=3 lb=1:   8491 shell pairs
          la=3 lb=2:   4343 shell pairs
          la=3 lb=3:    899 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5389.873411416967 Eh

SHARK setup successfully completed in   8.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 354.8 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final093.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5389.8734114170 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                        ... 2.707e-06
Time for diagonalization                   ...    1.096 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.271 sec
Total time needed                          ...    2.412 sec

Time for model grid setup =    2.045 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.963663907
     EX              =   -303.497531481
     EC              =    -11.944607208
     EX+EC           =   -315.442138689
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.6 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                  ...   451828
Total number of batches                      ...     7234
Average number of points per batch           ...       62
Average number of grid points per atom       ...      737
Time for grid setup =    6.988 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                  ...    57500
Total number of batches                      ...     1123
Average number of points per batch           ...       51
Average number of grid points per atom       ...       94
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                  ...   125336
Total number of batches                      ...     2142
Average number of points per batch           ...       58
Average number of grid points per atom       ...      204
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                  ...   267707
Total number of batches                      ...     4365
Average number of points per batch           ...       61
Average number of grid points per atom       ...      437
UseSFitting                                  ... on

Time for X-Grid setup             =   13.255 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.200 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2763.1004191191   0.000000000000 1.58587170  0.00138291  0.4003905 0.7000
  1  -2764.6775795340  -1.577160414864 1.13995398  0.00102230  0.1550024 0.7000
                               ***Turning on DIIS***
  2  -2765.1808318646  -0.503252330675 0.57572696  0.00074406  0.0352346 0.0000
  3  -2766.0882360258  -0.907404161178 1.06425486  0.00091185  0.0904697 0.0000
  4  -2766.2590825864  -0.170846560615 0.27228090  0.00023211  0.0161300 0.0000
  5  -2766.2647043861  -0.005621799698 0.07186407  0.00006200  0.0048860 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  -2766.26506636  -0.0003619705  0.000212  0.000212  0.011533  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2766.26513702  -0.0000706619  0.000092  0.000197  0.019160  0.000038
  8  -2766.26513913  -0.0000021116  0.000103  0.000119  0.002716  0.000008
  9  -2766.26514542  -0.0000062874  0.000019  0.000044  0.007745  0.000010
 10  -2766.26514549  -0.0000000760  0.000013  0.000011  0.000502  0.000001
 11  -2766.26514573  -0.0000002398  0.000003  0.000011  0.004302  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.679393459 Eh
New exchange energy                            =    -61.679363728 Eh
Exchange energy change after final integration =      0.000029732 Eh
Total energy after final integration           =  -2766.265116012 Eh
Final COS-X integration done in                =    84.906 sec

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

Total Energy       :        -2766.26511601 Eh          -75273.90066 eV

Components:
Nuclear Repulsion  :         5389.87341142 Eh          146665.91188 eV
Electronic Energy  :        -8156.13852743 Eh         -221939.81253 eV
One Electron Energy:       -14656.82189598 Eh         -398832.40004 eV
Two Electron Energy:         6500.68336855 Eh          176892.58750 eV
Max COSX asymmetry :            0.00001643 Eh               0.00045 eV

Virial components:
Potential Energy   :        -5353.42370308 Eh         -145674.06489 eV
Kinetic Energy     :         2587.15858707 Eh           70400.16423 eV
Virial Ratio       :            2.06922905


DFT components:
N(Alpha)           :      174.999873959018 electrons
N(Beta)            :      174.999873959018 electrons
N(Total)           :      349.999747918036 electrons
E(X)               :     -245.685728612575 Eh       
E(C)               :      -14.180005044333 Eh       
E(XC)              :     -259.865733656909 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.0593e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.9936e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0970e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8848e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5286e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final093.orca.gbw) ****
             **** DENSITY final093.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final093.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final093.orca.gbw) ****
             **** DENSITY final093.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.198770      -522.4251 
   1   2.0000     -19.188618      -522.1488 
   2   2.0000     -19.187562      -522.1201 
   3   2.0000     -19.182428      -521.9804 
   4   2.0000     -19.177567      -521.8481 
   5   2.0000     -19.176524      -521.8197 
   6   2.0000     -19.172740      -521.7168 
   7   2.0000     -19.171793      -521.6910 
   8   2.0000     -19.169515      -521.6290 
   9   2.0000     -19.167467      -521.5733 
  10   2.0000     -19.164699      -521.4980 
  11   2.0000     -19.164282      -521.4866 
  12   2.0000     -19.163545      -521.4666 
  13   2.0000     -19.161728      -521.4171 
  14   2.0000     -19.160547      -521.3850 
  15   2.0000     -19.160056      -521.3716 
  16   2.0000     -19.159701      -521.3620 
  17   2.0000     -19.157745      -521.3088 
  18   2.0000     -19.157654      -521.3063 
  19   2.0000     -19.157529      -521.3029 
  20   2.0000     -19.152949      -521.1782 
  21   2.0000     -19.145938      -520.9874 
  22   2.0000     -19.143475      -520.9204 
  23   2.0000     -19.139343      -520.8080 
  24   2.0000     -19.137124      -520.7476 
  25   2.0000     -19.132776      -520.6293 
  26   2.0000     -19.122007      -520.3363 
  27   2.0000     -19.121373      -520.3190 
  28   2.0000     -19.109391      -519.9930 
  29   2.0000     -19.107783      -519.9492 
  30   2.0000     -19.106397      -519.9115 
  31   2.0000     -19.098747      -519.7033 
  32   2.0000     -10.241204      -278.6773 
  33   2.0000     -10.206874      -277.7432 
  34   2.0000     -10.175426      -276.8874 
  35   2.0000     -10.174921      -276.8737 
  36   2.0000      -1.077495       -29.3201 
  37   2.0000      -1.069890       -29.1132 
  38   2.0000      -1.068234       -29.0681 
  39   2.0000      -1.067731       -29.0544 
  40   2.0000      -1.060841       -28.8670 
  41   2.0000      -1.059936       -28.8423 
  42   2.0000      -1.057186       -28.7675 
  43   2.0000      -1.055234       -28.7144 
  44   2.0000      -1.053759       -28.6742 
  45   2.0000      -1.050978       -28.5986 
  46   2.0000      -1.046272       -28.4705 
  47   2.0000      -1.046001       -28.4631 
  48   2.0000      -1.043694       -28.4004 
  49   2.0000      -1.041198       -28.3324 
  50   2.0000      -1.041153       -28.3312 
  51   2.0000      -1.040847       -28.3229 
  52   2.0000      -1.036747       -28.2113 
  53   2.0000      -1.034321       -28.1453 
  54   2.0000      -1.031944       -28.0806 
  55   2.0000      -1.030756       -28.0483 
  56   2.0000      -1.028738       -27.9934 
  57   2.0000      -1.027800       -27.9679 
  58   2.0000      -1.024828       -27.8870 
  59   2.0000      -1.023953       -27.8632 
  60   2.0000      -1.014534       -27.6069 
  61   2.0000      -1.011801       -27.5325 
  62   2.0000      -1.007551       -27.4169 
  63   2.0000      -0.999600       -27.2005 
  64   2.0000      -0.997259       -27.1368 
  65   2.0000      -0.991222       -26.9725 
  66   2.0000      -0.981807       -26.7163 
  67   2.0000      -0.973107       -26.4796 
  68   2.0000      -0.791514       -21.5382 
  69   2.0000      -0.722454       -19.6590 
  70   2.0000      -0.641786       -17.4639 
  71   2.0000      -0.595851       -16.2139 
  72   2.0000      -0.585471       -15.9315 
  73   2.0000      -0.584692       -15.9103 
  74   2.0000      -0.584062       -15.8931 
  75   2.0000      -0.581593       -15.8260 
  76   2.0000      -0.580748       -15.8030 
  77   2.0000      -0.578525       -15.7425 
  78   2.0000      -0.577246       -15.7077 
  79   2.0000      -0.575482       -15.6597 
  80   2.0000      -0.572093       -15.5674 
  81   2.0000      -0.571407       -15.5488 
  82   2.0000      -0.569122       -15.4866 
  83   2.0000      -0.563882       -15.3440 
  84   2.0000      -0.560864       -15.2619 
  85   2.0000      -0.558576       -15.1996 
  86   2.0000      -0.556920       -15.1546 
  87   2.0000      -0.556425       -15.1411 
  88   2.0000      -0.556312       -15.1380 
  89   2.0000      -0.554959       -15.1012 
  90   2.0000      -0.548007       -14.9120 
  91   2.0000      -0.545052       -14.8316 
  92   2.0000      -0.540443       -14.7062 
  93   2.0000      -0.538706       -14.6589 
  94   2.0000      -0.537518       -14.6266 
  95   2.0000      -0.535489       -14.5714 
  96   2.0000      -0.535043       -14.5593 
  97   2.0000      -0.533343       -14.5130 
  98   2.0000      -0.530393       -14.4327 
  99   2.0000      -0.524618       -14.2756 
 100   2.0000      -0.521646       -14.1947 
 101   2.0000      -0.513011       -13.9597 
 102   2.0000      -0.497030       -13.5249 
 103   2.0000      -0.493165       -13.4197 
 104   2.0000      -0.476630       -12.9698 
 105   2.0000      -0.474605       -12.9147 
 106   2.0000      -0.473009       -12.8712 
 107   2.0000      -0.469617       -12.7789 
 108   2.0000      -0.461696       -12.5634 
 109   2.0000      -0.458650       -12.4805 
 110   2.0000      -0.457480       -12.4487 
 111   2.0000      -0.455764       -12.4020 
 112   2.0000      -0.454173       -12.3587 
 113   2.0000      -0.453161       -12.3311 
 114   2.0000      -0.447630       -12.1806 
 115   2.0000      -0.445931       -12.1344 
 116   2.0000      -0.442014       -12.0278 
 117   2.0000      -0.440979       -11.9997 
 118   2.0000      -0.436886       -11.8883 
 119   2.0000      -0.435598       -11.8532 
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 1019   0.0000       1.800867        49.0041 
 1020   0.0000       1.802980        49.0616 
 1021   0.0000       1.807511        49.1849 
 1022   0.0000       1.808659        49.2161 
 1023   0.0000       1.813038        49.3353 
 1024   0.0000       1.815986        49.4155 
 1025   0.0000       1.819733        49.5175 
 1026   0.0000       1.823196        49.6117 
 1027   0.0000       1.826200        49.6934 
 1028   0.0000       1.827749        49.7356 
 1029   0.0000       1.831382        49.8344 
 1030   0.0000       1.833094        49.8810 
 1031   0.0000       1.836703        49.9792 
 1032   0.0000       1.839126        50.0452 
 1033   0.0000       1.841030        50.0970 
 1034   0.0000       1.844102        50.1806 
 1035   0.0000       1.844710        50.1971 
 1036   0.0000       1.845434        50.2168 
 1037   0.0000       1.850906        50.3657 
 1038   0.0000       1.853056        50.4242 
 1039   0.0000       1.855437        50.4890 
 1040   0.0000       1.857163        50.5360 
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 1043   0.0000       1.864662        50.7400 
 1044   0.0000       1.865584        50.7651 
 1045   0.0000       1.868994        50.8579 
 1046   0.0000       1.870512        50.8992 
 1047   0.0000       1.872549        50.9547 
 1048   0.0000       1.874101        50.9969 
 1049   0.0000       1.876746        51.0689 
 1050   0.0000       1.879140        51.1340 
 1051   0.0000       1.882075        51.2139 
 1052   0.0000       1.885181        51.2984 
 1053   0.0000       1.886286        51.3284 
 1054   0.0000       1.886773        51.3417 
 1055   0.0000       1.889500        51.4159 
 1056   0.0000       1.891920        51.4818 
 1057   0.0000       1.893140        51.5150 
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 1063   0.0000       1.906885        51.8890 
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 1080   0.0000       1.939951        52.7887 
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 1090   0.0000       1.958832        53.3025 
 1091   0.0000       1.960551        53.3493 
 1092   0.0000       1.962018        53.3892 
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 1096   0.0000       1.969822        53.6016 
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 1116   0.0000       2.006354        54.5957 
 1117   0.0000       2.008077        54.6426 
 1118   0.0000       2.010459        54.7074 
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 1120   0.0000       2.013766        54.7974 
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 1125   0.0000       2.021603        55.0106 
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 1127   0.0000       2.027264        55.1647 
 1128   0.0000       2.028436        55.1965 
 1129   0.0000       2.029835        55.2346 
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 1133   0.0000       2.038588        55.4728 
 1134   0.0000       2.041026        55.5391 
 1135   0.0000       2.041224        55.5445 
 1136   0.0000       2.044325        55.6289 
 1137   0.0000       2.045589        55.6633 
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 1146   0.0000       2.062030        56.1107 
 1147   0.0000       2.062656        56.1277 
 1148   0.0000       2.066278        56.2263 
 1149   0.0000       2.068302        56.2814 
 1150   0.0000       2.068739        56.2933 
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 1235   0.0000       2.227270        60.6071 
 1236   0.0000       2.228492        60.6404 
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 1455   0.0000       3.254114        88.5489 
 1456   0.0000       3.259326        88.6908 
 1457   0.0000       3.263323        88.7995 
 1458   0.0000       3.269195        88.9593 
 1459   0.0000       3.275853        89.1405 
 1460   0.0000       3.277076        89.1738 
 1461   0.0000       3.285544        89.4042 
 1462   0.0000       3.287510        89.4577 
 1463   0.0000       3.289532        89.5127 
 1464   0.0000       3.294166        89.6388 
 1465   0.0000       3.298257        89.7501 
 1466   0.0000       3.303462        89.8918 
 1467   0.0000       3.310036        90.0707 
 1468   0.0000       3.310705        90.0889 
 1469   0.0000       3.313345        90.1607 
 1470   0.0000       3.316174        90.2377 
 1471   0.0000       3.321326        90.3779 
 1472   0.0000       3.326038        90.5061 
 1473   0.0000       3.329827        90.6092 
 1474   0.0000       3.331247        90.6478 
 1475   0.0000       3.333876        90.7194 
 1476   0.0000       3.337347        90.8138 
 1477   0.0000       3.340009        90.8863 
 1478   0.0000       3.346001        91.0493 
 1479   0.0000       3.348396        91.1145 
 1480   0.0000       3.353139        91.2435 
 1481   0.0000       3.354690        91.2858 
 1482   0.0000       3.356925        91.3466 
 1483   0.0000       3.362205        91.4903 
 1484   0.0000       3.366179        91.5984 
 1485   0.0000       3.368130        91.6515 
 1486   0.0000       3.372587        91.7728 
 1487   0.0000       3.372719        91.7764 
 1488   0.0000       3.373668        91.8022 
 1489   0.0000       3.379016        91.9477 
 1490   0.0000       3.381584        92.0176 
 1491   0.0000       3.384353        92.0929 
 1492   0.0000       3.387819        92.1872 
 1493   0.0000       3.388993        92.2192 
 1494   0.0000       3.390841        92.2695 
 1495   0.0000       3.396929        92.4351 
 1496   0.0000       3.399242        92.4981 
 1497   0.0000       3.403222        92.6064 
 1498   0.0000       3.404999        92.6547 
 1499   0.0000       3.407279        92.7168 
 1500   0.0000       3.411413        92.8293 
 1501   0.0000       3.411659        92.8360 
 1502   0.0000       3.416543        92.9689 
 1503   0.0000       3.419007        93.0359 
 1504   0.0000       3.419997        93.0628 
 1505   0.0000       3.424781        93.1930 
 1506   0.0000       3.426620        93.2431 
 1507   0.0000       3.428866        93.3042 
 1508   0.0000       3.431502        93.3759 
 1509   0.0000       3.436112        93.5014 
 1510   0.0000       3.438577        93.5684 
 1511   0.0000       3.440106        93.6100 
 1512   0.0000       3.442820        93.6839 
 1513   0.0000       3.447013        93.7980 
 1514   0.0000       3.448451        93.8371 
 1515   0.0000       3.452307        93.9420 
 1516   0.0000       3.455601        94.0317 
 1517   0.0000       3.458436        94.1088 
 1518   0.0000       3.461306        94.1869 
 1519   0.0000       3.463775        94.2541 
 1520   0.0000       3.464412        94.2715 
 1521   0.0000       3.468895        94.3934 
 1522   0.0000       3.472497        94.4915 
 1523   0.0000       3.476483        94.5999 
 1524   0.0000       3.479163        94.6728 
 1525   0.0000       3.481467        94.7355 
 1526   0.0000       3.484383        94.8149 
 1527   0.0000       3.486373        94.8690 
 1528   0.0000       3.489166        94.9450 
 1529   0.0000       3.490682        94.9863 
 1530   0.0000       3.494777        95.0977 
 1531   0.0000       3.496273        95.1384 
 1532   0.0000       3.497442        95.1702 
 1533   0.0000       3.503933        95.3469 
 1534   0.0000       3.505404        95.3869 
 1535   0.0000       3.506495        95.4166 
 1536   0.0000       3.512028        95.5671 
 1537   0.0000       3.514867        95.6444 
 1538   0.0000       3.518582        95.7455 
 1539   0.0000       3.519796        95.7785 
 1540   0.0000       3.524591        95.9090 
 1541   0.0000       3.527440        95.9865 
 1542   0.0000       3.529118        96.0322 
 1543   0.0000       3.533038        96.1388 
 1544   0.0000       3.537531        96.2611 
 1545   0.0000       3.538258        96.2809 
 1546   0.0000       3.542880        96.4067 
 1547   0.0000       3.548345        96.5554 
 1548   0.0000       3.554414        96.7205 
 1549   0.0000       3.555751        96.7569 
 1550   0.0000       3.559651        96.8630 
 1551   0.0000       3.562604        96.9434 
 1552   0.0000       3.564372        96.9915 
 1553   0.0000       3.566557        97.0510 
 1554   0.0000       3.571656        97.1897 
 1555   0.0000       3.576819        97.3302 
 1556   0.0000       3.578098        97.3650 
 1557   0.0000       3.580580        97.4325 
 1558   0.0000       3.587077        97.6093 
 1559   0.0000       3.590177        97.6937 
 1560   0.0000       3.592810        97.7653 
 1561   0.0000       3.595079        97.8271 
 1562   0.0000       3.597807        97.9013 
 1563   0.0000       3.598684        97.9252 
 1564   0.0000       3.604889        98.0940 
 1565   0.0000       3.610257        98.2401 
 1566   0.0000       3.611804        98.2822 
 1567   0.0000       3.616707        98.4156 
 1568   0.0000       3.618391        98.4614 
 1569   0.0000       3.620781        98.5265 
 1570   0.0000       3.622066        98.5614 
 1571   0.0000       3.623579        98.6026 
 1572   0.0000       3.625835        98.6640 
 1573   0.0000       3.628609        98.7395 
 1574   0.0000       3.630210        98.7830 
 1575   0.0000       3.635216        98.9193 
 1576   0.0000       3.637919        98.9928 
 1577   0.0000       3.640103        99.0522 
 1578   0.0000       3.643151        99.1352 
 1579   0.0000       3.646856        99.2360 
 1580   0.0000       3.650978        99.3482 
 1581   0.0000       3.656914        99.5097 
 1582   0.0000       3.657312        99.5205 
 1583   0.0000       3.660515        99.6077 
 1584   0.0000       3.662353        99.6577 
 1585   0.0000       3.667839        99.8070 
 1586   0.0000       3.668585        99.8273 
 1587   0.0000       3.671049        99.8943 
 1588   0.0000       3.673159        99.9517 
 1589   0.0000       3.675296       100.0099 
 1590   0.0000       3.678701       100.1025 
 1591   0.0000       3.679177       100.1155 
 1592   0.0000       3.681251       100.1719 
 1593   0.0000       3.684594       100.2629 
 1594   0.0000       3.690143       100.4139 
 1595   0.0000       3.692760       100.4851 
 1596   0.0000       3.694368       100.5289 
 1597   0.0000       3.696229       100.5795 
 1598   0.0000       3.697926       100.6257 
 1599   0.0000       3.701206       100.7149 
 1600   0.0000       3.706251       100.8522 
 1601   0.0000       3.710009       100.9545 
 1602   0.0000       3.712157       101.0129 
 1603   0.0000       3.713924       101.0610 
 1604   0.0000       3.716938       101.1430 
 1605   0.0000       3.719048       101.2004 
 1606   0.0000       3.721487       101.2668 
 1607   0.0000       3.723265       101.3152 
 1608   0.0000       3.727013       101.4172 
 1609   0.0000       3.730727       101.5182 
 1610   0.0000       3.734478       101.6203 
 1611   0.0000       3.735616       101.6513 
 1612   0.0000       3.738856       101.7395 
 1613   0.0000       3.740969       101.7969 
 1614   0.0000       3.744271       101.8868 
 1615   0.0000       3.745155       101.9108 
 1616   0.0000       3.747958       101.9871 
 1617   0.0000       3.752880       102.1210 
 1618   0.0000       3.754334       102.1606 
 1619   0.0000       3.759454       102.3000 
 1620   0.0000       3.760594       102.3310 
 1621   0.0000       3.761717       102.3615 
 1622   0.0000       3.764601       102.4400 
 1623   0.0000       3.766587       102.4940 
 1624   0.0000       3.770561       102.6022 
 1625   0.0000       3.774272       102.7032 
 1626   0.0000       3.777369       102.7874 
 1627   0.0000       3.779126       102.8352 
 1628   0.0000       3.779892       102.8561 
 1629   0.0000       3.785410       103.0062 
 1630   0.0000       3.788753       103.0972 
 1631   0.0000       3.792733       103.2055 
 1632   0.0000       3.794500       103.2536 
 1633   0.0000       3.798499       103.3624 
 1634   0.0000       3.799432       103.3878 
 1635   0.0000       3.802542       103.4724 
 1636   0.0000       3.806316       103.5751 
 1637   0.0000       3.809218       103.6541 
 1638   0.0000       3.811814       103.7247 
 1639   0.0000       3.815726       103.8312 
 1640   0.0000       3.817097       103.8685 
 1641   0.0000       3.821036       103.9757 
 1642   0.0000       3.823558       104.0443 
 1643   0.0000       3.826667       104.1289 
 1644   0.0000       3.828591       104.1812 
 1645   0.0000       3.829970       104.2188 
 1646   0.0000       3.831557       104.2620 
 1647   0.0000       3.833839       104.3241 
 1648   0.0000       3.835901       104.3802 
 1649   0.0000       3.837788       104.4315 
 1650   0.0000       3.841122       104.5223 
 1651   0.0000       3.842737       104.5662 
 1652   0.0000       3.845639       104.6452 
 1653   0.0000       3.847708       104.7015 
 1654   0.0000       3.850843       104.7868 
 1655   0.0000       3.852661       104.8362 
 1656   0.0000       3.856846       104.9501 
 1657   0.0000       3.857937       104.9798 
 1658   0.0000       3.858461       104.9941 
 1659   0.0000       3.860006       105.0361 
 1660   0.0000       3.863387       105.1281 
 1661   0.0000       3.867862       105.2499 
 1662   0.0000       3.869581       105.2967 
 1663   0.0000       3.873974       105.4162 
 1664   0.0000       3.874524       105.4312 
 1665   0.0000       3.876054       105.4728 
 1666   0.0000       3.877554       105.5136 
 1667   0.0000       3.879143       105.5568 
 1668   0.0000       3.885416       105.7275 
 1669   0.0000       3.886207       105.7491 
 1670   0.0000       3.889109       105.8280 
 1671   0.0000       3.890246       105.8590 
 1672   0.0000       3.893658       105.9518 
 1673   0.0000       3.897367       106.0528 
 1674   0.0000       3.898202       106.0755 
 1675   0.0000       3.901155       106.1558 
 1676   0.0000       3.903632       106.2232 
 1677   0.0000       3.903990       106.2330 
 1678   0.0000       3.905599       106.2767 
 1679   0.0000       3.908604       106.3585 
 1680   0.0000       3.913906       106.5028 
 1681   0.0000       3.914166       106.5099 
 1682   0.0000       3.916486       106.5730 
 1683   0.0000       3.918185       106.6192 
 1684   0.0000       3.920506       106.6824 
 1685   0.0000       3.922425       106.7346 
 1686   0.0000       3.924833       106.8001 
 1687   0.0000       3.927227       106.8653 
 1688   0.0000       3.929036       106.9145 
 1689   0.0000       3.931178       106.9728 
 1690   0.0000       3.933562       107.0377 
 1691   0.0000       3.935235       107.0832 
 1692   0.0000       3.937123       107.1346 
 1693   0.0000       3.939508       107.1995 
 1694   0.0000       3.940244       107.2195 
 1695   0.0000       3.943159       107.2988 
 1696   0.0000       3.943846       107.3175 
 1697   0.0000       3.949997       107.4849 
 1698   0.0000       3.951263       107.5193 
 1699   0.0000       3.954847       107.6169 
 1700   0.0000       3.959061       107.7315 
 1701   0.0000       3.961390       107.7949 
 1702   0.0000       3.962601       107.8278 
 1703   0.0000       3.963679       107.8572 
 1704   0.0000       3.965386       107.9036 
 1705   0.0000       3.969935       108.0274 
 1706   0.0000       3.971659       108.0743 
 1707   0.0000       3.973053       108.1123 
 1708   0.0000       3.974972       108.1645 
 1709   0.0000       3.975588       108.1813 
 1710   0.0000       3.980347       108.3108 
 1711   0.0000       3.981689       108.3473 
 1712   0.0000       3.983017       108.3834 
 1713   0.0000       3.987351       108.5013 
 1714   0.0000       3.988290       108.5269 
 1715   0.0000       3.989243       108.5528 
 1716   0.0000       3.992544       108.6426 
 1717   0.0000       3.993853       108.6783 
 1718   0.0000       3.995859       108.7329 
 1719   0.0000       3.997583       108.7798 
 1720   0.0000       4.000164       108.8500 
 1721   0.0000       4.002080       108.9021 
 1722   0.0000       4.003753       108.9476 
 1723   0.0000       4.008568       109.0787 
 1724   0.0000       4.010595       109.1338 
 1725   0.0000       4.010640       109.1351 
 1726   0.0000       4.014690       109.2453 
 1727   0.0000       4.017324       109.3169 
 1728   0.0000       4.018747       109.3557 
 1729   0.0000       4.020488       109.4030 
 1730   0.0000       4.022065       109.4459 
 1731   0.0000       4.026291       109.5609 
 1732   0.0000       4.027456       109.5926 
 1733   0.0000       4.029386       109.6452 
 1734   0.0000       4.032101       109.7190 
 1735   0.0000       4.033871       109.7672 
 1736   0.0000       4.036012       109.8255 
 1737   0.0000       4.038360       109.8894 
 1738   0.0000       4.039517       109.9208 
 1739   0.0000       4.042613       110.0051 
 1740   0.0000       4.044671       110.0611 
 1741   0.0000       4.046205       110.1028 
 1742   0.0000       4.047662       110.1425 
 1743   0.0000       4.048215       110.1575 
 1744   0.0000       4.050763       110.2269 
 1745   0.0000       4.052273       110.2680 
 1746   0.0000       4.054167       110.3195 
 1747   0.0000       4.055247       110.3489 
 1748   0.0000       4.059149       110.4551 
 1749   0.0000       4.060854       110.5014 
 1750   0.0000       4.061845       110.5284 
 1751   0.0000       4.063350       110.5694 
 1752   0.0000       4.069102       110.7259 
 1753   0.0000       4.069728       110.7429 
 1754   0.0000       4.070838       110.7731 
 1755   0.0000       4.071680       110.7961 
 1756   0.0000       4.075051       110.8878 
 1757   0.0000       4.077531       110.9553 
 1758   0.0000       4.079832       111.0179 
 1759   0.0000       4.080185       111.0275 
 1760   0.0000       4.081351       111.0592 
 1761   0.0000       4.082992       111.1039 
 1762   0.0000       4.084391       111.1419 
 1763   0.0000       4.086916       111.2106 
 1764   0.0000       4.087911       111.2377 
 1765   0.0000       4.089982       111.2941 
 1766   0.0000       4.094352       111.4130 
 1767   0.0000       4.095173       111.4353 
 1768   0.0000       4.098481       111.5253 
 1769   0.0000       4.099602       111.5558 
 1770   0.0000       4.102762       111.6418 
 1771   0.0000       4.105867       111.7263 
 1772   0.0000       4.107525       111.7714 
 1773   0.0000       4.109499       111.8251 
 1774   0.0000       4.111057       111.8675 
 1775   0.0000       4.113033       111.9213 
 1776   0.0000       4.116213       112.0079 
 1777   0.0000       4.117459       112.0418 
 1778   0.0000       4.117877       112.0531 
 1779   0.0000       4.121568       112.1536 
 1780   0.0000       4.123273       112.2000 
 1781   0.0000       4.125421       112.2584 
 1782   0.0000       4.126274       112.2816 
 1783   0.0000       4.128684       112.3472 
 1784   0.0000       4.132400       112.4483 
 1785   0.0000       4.133758       112.4853 
 1786   0.0000       4.136050       112.5476 
 1787   0.0000       4.140217       112.6610 
 1788   0.0000       4.142873       112.7333 
 1789   0.0000       4.145631       112.8084 
 1790   0.0000       4.145969       112.8176 
 1791   0.0000       4.149710       112.9193 
 1792   0.0000       4.152648       112.9993 
 1793   0.0000       4.153801       113.0307 
 1794   0.0000       4.156119       113.0938 
 1795   0.0000       4.160093       113.2019 
 1796   0.0000       4.162612       113.2704 
 1797   0.0000       4.164362       113.3181 
 1798   0.0000       4.166797       113.3843 
 1799   0.0000       4.169255       113.4512 
 1800   0.0000       4.173792       113.5747 
 1801   0.0000       4.174678       113.5988 
 1802   0.0000       4.176491       113.6481 
 1803   0.0000       4.181595       113.7870 
 1804   0.0000       4.182639       113.8154 
 1805   0.0000       4.185994       113.9067 
 1806   0.0000       4.189551       114.0035 
 1807   0.0000       4.191888       114.0671 
 1808   0.0000       4.193325       114.1062 
 1809   0.0000       4.196732       114.1989 
 1810   0.0000       4.198614       114.2501 
 1811   0.0000       4.200313       114.2963 
 1812   0.0000       4.205116       114.4270 
 1813   0.0000       4.207059       114.4799 
 1814   0.0000       4.208625       114.5225 
 1815   0.0000       4.211907       114.6118 
 1816   0.0000       4.215429       114.7077 
 1817   0.0000       4.217347       114.7599 
 1818   0.0000       4.219704       114.8240 
 1819   0.0000       4.221655       114.8771 
 1820   0.0000       4.223307       114.9220 
 1821   0.0000       4.227346       115.0319 
 1822   0.0000       4.228166       115.0543 
 1823   0.0000       4.231229       115.1376 
 1824   0.0000       4.234574       115.2286 
 1825   0.0000       4.237710       115.3139 
 1826   0.0000       4.238927       115.3471 
 1827   0.0000       4.240878       115.4002 
 1828   0.0000       4.244529       115.4995 
 1829   0.0000       4.256462       115.8242 
 1830   0.0000       4.257502       115.8525 
 1831   0.0000       4.260672       115.9388 
 1832   0.0000       4.262734       115.9949 
 1833   0.0000       4.264491       116.0427 
 1834   0.0000       4.270597       116.2088 
 1835   0.0000       4.271689       116.2386 
 1836   0.0000       4.277025       116.3838 
 1837   0.0000       4.279251       116.4443 
 1838   0.0000       4.284672       116.5918 
 1839   0.0000       4.287604       116.6716 
 1840   0.0000       4.288909       116.7071 
 1841   0.0000       4.290118       116.7400 
 1842   0.0000       4.293847       116.8415 
 1843   0.0000       4.295778       116.8941 
 1844   0.0000       4.300573       117.0245 
 1845   0.0000       4.303750       117.1110 
 1846   0.0000       4.305972       117.1715 
 1847   0.0000       4.311478       117.3213 
 1848   0.0000       4.313533       117.3772 
 1849   0.0000       4.315467       117.4298 
 1850   0.0000       4.317763       117.4923 
 1851   0.0000       4.323637       117.6522 
 1852   0.0000       4.326784       117.7378 
 1853   0.0000       4.327726       117.7634 
 1854   0.0000       4.333729       117.9268 
 1855   0.0000       4.338775       118.0641 
 1856   0.0000       4.346584       118.2766 
 1857   0.0000       4.349651       118.3600 
 1858   0.0000       4.350896       118.3939 
 1859   0.0000       4.357382       118.5704 
 1860   0.0000       4.361381       118.6792 
 1861   0.0000       4.368145       118.8633 
 1862   0.0000       4.372573       118.9838 
 1863   0.0000       4.375252       119.0567 
 1864   0.0000       4.377174       119.1090 
 1865   0.0000       4.381831       119.2357 
 1866   0.0000       4.384699       119.3137 
 1867   0.0000       4.394177       119.5716 
 1868   0.0000       4.396209       119.6269 
 1869   0.0000       4.401664       119.7754 
 1870   0.0000       4.403646       119.8293 
 1871   0.0000       4.408707       119.9670 
 1872   0.0000       4.416043       120.1666 
 1873   0.0000       4.419949       120.2729 
 1874   0.0000       4.421697       120.3205 
 1875   0.0000       4.430184       120.5514 
 1876   0.0000       4.430905       120.5710 
 1877   0.0000       4.440515       120.8326 
 1878   0.0000       4.443904       120.9248 
 1879   0.0000       4.446847       121.0048 
 1880   0.0000       4.451373       121.1280 
 1881   0.0000       4.456495       121.2674 
 1882   0.0000       4.461740       121.4101 
 1883   0.0000       4.462399       121.4281 
 1884   0.0000       4.470293       121.6429 
 1885   0.0000       4.471905       121.6867 
 1886   0.0000       4.474981       121.7704 
 1887   0.0000       4.477859       121.8488 
 1888   0.0000       4.485184       122.0481 
 1889   0.0000       4.489438       122.1638 
 1890   0.0000       4.493409       122.2719 
 1891   0.0000       4.496199       122.3478 
 1892   0.0000       4.497642       122.3871 
 1893   0.0000       4.501230       122.4847 
 1894   0.0000       4.506715       122.6339 
 1895   0.0000       4.512791       122.7993 
 1896   0.0000       4.518611       122.9577 
 1897   0.0000       4.525559       123.1467 
 1898   0.0000       4.527677       123.2044 
 1899   0.0000       4.537874       123.4818 
 1900   0.0000       4.544791       123.6700 
 1901   0.0000       4.551463       123.8516 
 1902   0.0000       4.554975       123.9472 
 1903   0.0000       4.565312       124.2285 
 1904   0.0000       4.572168       124.4150 
 1905   0.0000       4.577186       124.5516 
 1906   0.0000       4.584192       124.7422 
 1907   0.0000       4.594070       125.0110 
 1908   0.0000       4.595835       125.0590 
 1909   0.0000       4.603301       125.2622 
 1910   0.0000       4.613087       125.5285 
 1911   0.0000       4.619058       125.6910 
 1912   0.0000       4.626408       125.8910 
 1913   0.0000       4.628031       125.9351 
 1914   0.0000       4.636111       126.1550 
 1915   0.0000       4.639788       126.2551 
 1916   0.0000       4.642324       126.3241 
 1917   0.0000       4.644787       126.3911 
 1918   0.0000       4.651948       126.5860 
 1919   0.0000       4.652253       126.5943 
 1920   0.0000       4.655773       126.6900 
 1921   0.0000       4.658342       126.7599 
 1922   0.0000       4.664489       126.9272 
 1923   0.0000       4.665686       126.9598 
 1924   0.0000       4.668682       127.0413 
 1925   0.0000       4.669618       127.0668 
 1926   0.0000       4.675840       127.2361 
 1927   0.0000       4.678998       127.3220 
 1928   0.0000       4.680662       127.3673 
 1929   0.0000       4.684339       127.4673 
 1930   0.0000       4.686068       127.5144 
 1931   0.0000       4.689944       127.6199 
 1932   0.0000       4.692747       127.6961 
 1933   0.0000       4.697386       127.8224 
 1934   0.0000       4.698378       127.8494 
 1935   0.0000       4.701400       127.9316 
 1936   0.0000       4.703791       127.9967 
 1937   0.0000       4.704275       128.0098 
 1938   0.0000       4.710248       128.1724 
 1939   0.0000       4.712207       128.2257 
 1940   0.0000       4.715424       128.3132 
 1941   0.0000       4.715589       128.3177 
 1942   0.0000       4.721164       128.4694 
 1943   0.0000       4.722975       128.5187 
 1944   0.0000       4.727343       128.6375 
 1945   0.0000       4.729257       128.6896 
 1946   0.0000       4.731144       128.7410 
 1947   0.0000       4.735632       128.8631 
 1948   0.0000       4.738273       128.9350 
 1949   0.0000       4.740375       128.9922 
 1950   0.0000       4.741550       129.0241 
 1951   0.0000       4.743286       129.0714 
 1952   0.0000       4.745163       129.1224 
 1953   0.0000       4.746850       129.1684 
 1954   0.0000       4.748836       129.2224 
 1955   0.0000       4.753206       129.3413 
 1956   0.0000       4.754569       129.3784 
 1957   0.0000       4.756562       129.4326 
 1958   0.0000       4.763022       129.6084 
 1959   0.0000       4.763975       129.6343 
 1960   0.0000       4.769178       129.7759 
 1961   0.0000       4.769831       129.7937 
 1962   0.0000       4.772267       129.8600 
 1963   0.0000       4.774032       129.9080 
 1964   0.0000       4.775570       129.9499 
 1965   0.0000       4.778710       130.0353 
 1966   0.0000       4.781575       130.1133 
 1967   0.0000       4.783597       130.1683 
 1968   0.0000       4.784501       130.1929 
 1969   0.0000       4.785860       130.2299 
 1970   0.0000       4.789196       130.3206 
 1971   0.0000       4.792087       130.3993 
 1972   0.0000       4.795898       130.5030 
 1973   0.0000       4.800044       130.6158 
 1974   0.0000       4.800600       130.6310 
 1975   0.0000       4.802536       130.6836 
 1976   0.0000       4.806584       130.7938 
 1977   0.0000       4.808047       130.8336 
 1978   0.0000       4.813076       130.9705 
 1979   0.0000       4.815746       131.0431 
 1980   0.0000       4.817517       131.0913 
 1981   0.0000       4.819102       131.1344 
 1982   0.0000       4.823871       131.2642 
 1983   0.0000       4.826703       131.3413 
 1984   0.0000       4.830677       131.4494 
 1985   0.0000       4.831639       131.4756 
 1986   0.0000       4.837036       131.6224 
 1987   0.0000       4.840736       131.7231 
 1988   0.0000       4.841519       131.7444 
 1989   0.0000       4.843116       131.7879 
 1990   0.0000       4.845591       131.8552 
 1991   0.0000       4.846846       131.8894 
 1992   0.0000       4.850043       131.9764 
 1993   0.0000       4.853801       132.0786 
 1994   0.0000       4.855024       132.1119 
 1995   0.0000       4.856567       132.1539 
 1996   0.0000       4.858840       132.2158 
 1997   0.0000       4.863175       132.3337 
 1998   0.0000       4.866385       132.4211 
 1999   0.0000       4.869802       132.5140 
 2000   0.0000       4.870826       132.5419 
 2001   0.0000       4.873089       132.6035 
 2002   0.0000       4.877624       132.7269 
 2003   0.0000       4.881578       132.8345 
 2004   0.0000       4.886341       132.9641 
 2005   0.0000       4.887151       132.9861 
 2006   0.0000       4.892739       133.1382 
 2007   0.0000       4.896626       133.2440 
 2008   0.0000       4.897266       133.2614 
 2009   0.0000       4.897870       133.2778 
 2010   0.0000       4.901356       133.3727 
 2011   0.0000       4.904457       133.4571 
 2012   0.0000       4.907680       133.5448 
 2013   0.0000       4.910802       133.6297 
 2014   0.0000       4.913597       133.7058 
 2015   0.0000       4.918987       133.8524 
 2016   0.0000       4.922869       133.9581 
 2017   0.0000       4.924766       134.0097 
 2018   0.0000       4.927014       134.0709 
 2019   0.0000       4.931397       134.1901 
 2020   0.0000       4.933087       134.2361 
 2021   0.0000       4.936456       134.3278 
 2022   0.0000       4.939747       134.4174 
 2023   0.0000       4.944464       134.5457 
 2024   0.0000       4.951795       134.7452 
 2025   0.0000       4.954187       134.8103 
 2026   0.0000       4.958278       134.9216 
 2027   0.0000       4.958909       134.9388 
 2028   0.0000       4.962527       135.0372 
 2029   0.0000       4.967968       135.1853 
 2030   0.0000       4.971486       135.2810 
 2031   0.0000       4.973693       135.3411 
 2032   0.0000       4.977331       135.4401 
 2033   0.0000       4.984222       135.6276 
 2034   0.0000       4.985792       135.6703 
 2035   0.0000       4.992689       135.8580 
 2036   0.0000       4.997936       136.0008 
 2037   0.0000       4.998867       136.0261 
 2038   0.0000       5.001526       136.0985 
 2039   0.0000       5.011860       136.3796 
 2040   0.0000       5.021107       136.6313 
 2041   0.0000       5.022331       136.6646 
 2042   0.0000       5.027010       136.7919 
 2043   0.0000       5.033834       136.9776 
 2044   0.0000       5.040621       137.1623 
 2045   0.0000       5.046309       137.3171 
 2046   0.0000       5.050713       137.4369 
 2047   0.0000       5.055879       137.5775 
 2048   0.0000       5.058496       137.6487 
 2049   0.0000       5.060612       137.7062 
 2050   0.0000       5.064289       137.8063 
 2051   0.0000       5.065726       137.8454 
 2052   0.0000       5.070889       137.9859 
 2053   0.0000       5.075597       138.1140 
 2054   0.0000       5.076542       138.1397 
 2055   0.0000       5.078723       138.1991 
 2056   0.0000       5.084512       138.3566 
 2057   0.0000       5.087209       138.4300 
 2058   0.0000       5.090802       138.5278 
 2059   0.0000       5.097671       138.7147 
 2060   0.0000       5.099758       138.7715 
 2061   0.0000       5.106640       138.9587 
 2062   0.0000       5.107543       138.9833 
 2063   0.0000       5.110008       139.0504 
 2064   0.0000       5.115536       139.2008 
 2065   0.0000       5.120518       139.3364 
 2066   0.0000       5.126662       139.5036 
 2067   0.0000       5.132734       139.6688 
 2068   0.0000       5.143270       139.9555 
 2069   0.0000       5.146916       140.0547 
 2070   0.0000       5.151921       140.1909 
 2071   0.0000       5.154272       140.2549 
 2072   0.0000       5.155166       140.2792 
 2073   0.0000       5.164850       140.5427 
 2074   0.0000       5.169603       140.6720 
 2075   0.0000       5.178839       140.9234 
 2076   0.0000       5.184929       141.0891 
 2077   0.0000       5.186593       141.1344 
 2078   0.0000       5.190411       141.2383 
 2079   0.0000       5.196499       141.4039 
 2080   0.0000       5.200743       141.5194 
 2081   0.0000       5.201584       141.5423 
 2082   0.0000       5.205119       141.6385 
 2083   0.0000       5.206533       141.6770 
 2084   0.0000       5.213901       141.8775 
 2085   0.0000       5.225166       142.1840 
 2086   0.0000       5.238093       142.5358 
 2087   0.0000       5.244321       142.7052 
 2088   0.0000       5.248757       142.8259 
 2089   0.0000       5.250024       142.8604 
 2090   0.0000       5.260440       143.1439 
 2091   0.0000       5.266102       143.2979 
 2092   0.0000       5.267800       143.3441 
 2093   0.0000       5.271045       143.4324 
 2094   0.0000       5.277111       143.5975 
 2095   0.0000       5.282689       143.7493 
 2096   0.0000       5.285128       143.8156 
 2097   0.0000       5.293593       144.0460 
 2098   0.0000       5.298946       144.1917 
 2099   0.0000       5.307359       144.4206 
 2100   0.0000       5.318210       144.7159 
 2101   0.0000       5.320070       144.7665 
 2102   0.0000       5.322505       144.8327 
 2103   0.0000       5.330231       145.0430 
 2104   0.0000       5.337880       145.2511 
 2105   0.0000       5.340998       145.3360 
 2106   0.0000       5.344490       145.4310 
 2107   0.0000       5.353697       145.6815 
 2108   0.0000       5.358297       145.8067 
 2109   0.0000       5.365519       146.0032 
 2110   0.0000       5.366941       146.0419 
 2111   0.0000       5.371324       146.1612 
 2112   0.0000       5.379145       146.3740 
 2113   0.0000       5.384415       146.5174 
 2114   0.0000       5.385435       146.5451 
 2115   0.0000       5.389672       146.6604 
 2116   0.0000       5.404816       147.0725 
 2117   0.0000       5.411907       147.2655 
 2118   0.0000       5.429827       147.7531 
 2119   0.0000       5.436210       147.9268 
 2120   0.0000       5.450853       148.3253 
 2121   0.0000       5.454710       148.4302 
 2122   0.0000       5.460810       148.5962 
 2123   0.0000       5.470370       148.8563 
 2124   0.0000       5.482491       149.1862 
 2125   0.0000       5.485537       149.2690 
 2126   0.0000       5.492720       149.4645 
 2127   0.0000       5.495064       149.5283 
 2128   0.0000       5.507333       149.8622 
 2129   0.0000       5.517017       150.1257 
 2130   0.0000       5.522134       150.2649 
 2131   0.0000       5.539362       150.7337 
 2132   0.0000       5.560204       151.3008 
 2133   0.0000       5.581970       151.8931 
 2134   0.0000       5.592476       152.1790 
 2135   0.0000       5.598675       152.3477 
 2136   0.0000       5.633627       153.2988 
 2137   0.0000       5.637245       153.3972 
 2138   0.0000       5.642786       153.5480 
 2139   0.0000       5.661063       154.0453 
 2140   0.0000       5.667291       154.2148 
 2141   0.0000       5.671211       154.3215 
 2142   0.0000       5.684492       154.6829 
 2143   0.0000       5.693580       154.9302 
 2144   0.0000       5.694316       154.9502 
 2145   0.0000       5.707885       155.3194 
 2146   0.0000       5.715714       155.5325 
 2147   0.0000       5.718165       155.5992 
 2148   0.0000       5.736594       156.1007 
 2149   0.0000       5.738372       156.1490 
 2150   0.0000       5.742942       156.2734 
 2151   0.0000       5.749844       156.4612 
 2152   0.0000       5.751147       156.4967 
 2153   0.0000       5.772213       157.0699 
 2154   0.0000       5.776256       157.1799 
 2155   0.0000       5.778720       157.2470 
 2156   0.0000       5.796053       157.7186 
 2157   0.0000       5.797886       157.7685 
 2158   0.0000       5.805874       157.9859 
 2159   0.0000       5.808237       158.0502 
 2160   0.0000       5.817206       158.2942 
 2161   0.0000       5.822005       158.4248 
 2162   0.0000       5.829113       158.6182 
 2163   0.0000       5.837230       158.8391 
 2164   0.0000       5.851740       159.2339 
 2165   0.0000       5.879906       160.0004 
 2166   0.0000       5.889833       160.2705 
 2167   0.0000       5.901645       160.5919 
 2168   0.0000       5.911117       160.8497 
 2169   0.0000       5.923771       161.1940 
 2170   0.0000       5.925114       161.2306 
 2171   0.0000       5.937747       161.5743 
 2172   0.0000       5.942510       161.7039 
 2173   0.0000       5.950127       161.9112 
 2174   0.0000       5.968949       162.4234 
 2175   0.0000       5.973339       162.5428 
 2176   0.0000       5.975110       162.5910 
 2177   0.0000       5.978503       162.6833 
 2178   0.0000       5.983103       162.8085 
 2179   0.0000       5.985810       162.8822 
 2180   0.0000       5.990992       163.0232 
 2181   0.0000       5.993481       163.0909 
 2182   0.0000       5.995447       163.1444 
 2183   0.0000       5.996180       163.1644 
 2184   0.0000       5.998830       163.2365 
 2185   0.0000       6.002377       163.3330 
 2186   0.0000       6.006528       163.4459 
 2187   0.0000       6.008705       163.5052 
 2188   0.0000       6.010218       163.5464 
 2189   0.0000       6.015732       163.6964 
 2190   0.0000       6.017858       163.7542 
 2191   0.0000       6.019043       163.7865 
 2192   0.0000       6.022151       163.8710 
 2193   0.0000       6.026583       163.9917 
 2194   0.0000       6.029291       164.0653 
 2195   0.0000       6.038248       164.3091 
 2196   0.0000       6.041324       164.3928 
 2197   0.0000       6.043789       164.4599 
 2198   0.0000       6.046180       164.5249 
 2199   0.0000       6.052809       164.7053 
 2200   0.0000       6.058022       164.8472 
 2201   0.0000       6.062356       164.9651 
 2202   0.0000       6.064046       165.0111 
 2203   0.0000       6.068716       165.1382 
 2204   0.0000       6.072315       165.2361 
 2205   0.0000       6.075898       165.3336 
 2206   0.0000       6.078028       165.3915 
 2207   0.0000       6.081214       165.4783 
 2208   0.0000       6.087072       165.6376 
 2209   0.0000       6.090683       165.7359 
 2210   0.0000       6.097757       165.9284 
 2211   0.0000       6.099362       165.9721 
 2212   0.0000       6.104233       166.1046 
 2213   0.0000       6.108993       166.2342 
 2214   0.0000       6.112578       166.3317 
 2215   0.0000       6.118025       166.4799 
 2216   0.0000       6.126669       166.7151 
 2217   0.0000       6.130882       166.8298 
 2218   0.0000       6.148646       167.3132 
 2219   0.0000       6.150624       167.3670 
 2220   0.0000       6.152124       167.4078 
 2221   0.0000       6.154060       167.4605 
 2222   0.0000       6.165997       167.7853 
 2223   0.0000       6.172257       167.9556 
 2224   0.0000       6.173553       167.9909 
 2225   0.0000       6.181452       168.2059 
 2226   0.0000       6.184669       168.2934 
 2227   0.0000       6.198265       168.6634 
 2228   0.0000       6.202311       168.7735 
 2229   0.0000       6.210267       168.9900 
 2230   0.0000       6.212992       169.0641 
 2231   0.0000       6.218727       169.2202 
 2232   0.0000       6.221535       169.2966 
 2233   0.0000       6.230528       169.5413 
 2234   0.0000       6.233048       169.6099 
 2235   0.0000       6.234260       169.6429 
 2236   0.0000       6.238894       169.7689 
 2237   0.0000       6.243971       169.9071 
 2238   0.0000       6.246683       169.9809 
 2239   0.0000       6.253066       170.1546 
 2240   0.0000       6.261141       170.3743 
 2241   0.0000       6.275374       170.7616 
 2242   0.0000       6.278719       170.8526 
 2243   0.0000       6.308239       171.6559 
 2244   0.0000       6.312054       171.7597 
 2245   0.0000       6.316978       171.8937 
 2246   0.0000       6.319505       171.9625 
 2247   0.0000       6.327703       172.1855 
 2248   0.0000       6.333569       172.3452 
 2249   0.0000       6.340559       172.5354 
 2250   0.0000       6.350274       172.7997 
 2251   0.0000       6.356726       172.9753 
 2252   0.0000       6.362119       173.1220 
 2253   0.0000       6.368936       173.3076 
 2254   0.0000       6.373012       173.4185 
 2255   0.0000       6.378399       173.5651 
 2256   0.0000       6.384296       173.7255 
 2257   0.0000       6.385989       173.7716 
 2258   0.0000       6.388487       173.8396 
 2259   0.0000       6.394851       174.0128 
 2260   0.0000       6.404497       174.2752 
 2261   0.0000       6.408400       174.3814 
 2262   0.0000       6.414044       174.5350 
 2263   0.0000       6.416431       174.6000 
 2264   0.0000       6.432182       175.0286 
 2265   0.0000       6.435277       175.1128 
 2266   0.0000       6.444214       175.3560 
 2267   0.0000       6.448822       175.4814 
 2268   0.0000       6.463527       175.8815 
 2269   0.0000       6.464462       175.9069 
 2270   0.0000       6.475627       176.2108 
 2271   0.0000       6.478720       176.2949 
 2272   0.0000       6.480897       176.3542 
 2273   0.0000       6.485730       176.4857 
 2274   0.0000       6.490502       176.6155 
 2275   0.0000       6.498700       176.8386 
 2276   0.0000       6.499657       176.8647 
 2277   0.0000       6.505213       177.0158 
 2278   0.0000       6.507170       177.0691 
 2279   0.0000       6.513103       177.2305 
 2280   0.0000       6.517544       177.3514 
 2281   0.0000       6.523499       177.5134 
 2282   0.0000       6.528104       177.6388 
 2283   0.0000       6.533862       177.7954 
 2284   0.0000       6.541688       178.0084 
 2285   0.0000       6.544083       178.0735 
 2286   0.0000       6.546818       178.1480 
 2287   0.0000       6.548049       178.1815 
 2288   0.0000       6.554260       178.3505 
 2289   0.0000       6.556189       178.4030 
 2290   0.0000       6.558277       178.4598 
 2291   0.0000       6.562849       178.5842 
 2292   0.0000       6.565212       178.6485 
 2293   0.0000       6.565491       178.6561 
 2294   0.0000       6.567334       178.7063 
 2295   0.0000       6.567975       178.7237 
 2296   0.0000       6.570498       178.7923 
 2297   0.0000       6.573054       178.8619 
 2298   0.0000       6.574719       178.9072 
 2299   0.0000       6.578247       179.0032 
 2300   0.0000       6.579573       179.0393 
 2301   0.0000       6.580979       179.0776 
 2302   0.0000       6.584246       179.1664 
 2303   0.0000       6.585258       179.1940 
 2304   0.0000       6.587744       179.2616 
 2305   0.0000       6.589571       179.3113 
 2306   0.0000       6.594436       179.4437 
 2307   0.0000       6.596499       179.4999 
 2308   0.0000       6.598536       179.5553 
 2309   0.0000       6.598749       179.5611 
 2310   0.0000       6.599718       179.5874 
 2311   0.0000       6.603755       179.6973 
 2312   0.0000       6.608339       179.8221 
 2313   0.0000       6.609707       179.8593 
 2314   0.0000       6.611317       179.9031 
 2315   0.0000       6.614082       179.9783 
 2316   0.0000       6.615520       180.0174 
 2317   0.0000       6.616624       180.0475 
 2318   0.0000       6.618860       180.1083 
 2319   0.0000       6.621145       180.1705 
 2320   0.0000       6.621758       180.1872 
 2321   0.0000       6.624283       180.2559 
 2322   0.0000       6.625653       180.2932 
 2323   0.0000       6.627789       180.3513 
 2324   0.0000       6.628720       180.3767 
 2325   0.0000       6.631744       180.4589 
 2326   0.0000       6.632358       180.4756 
 2327   0.0000       6.633849       180.5162 
 2328   0.0000       6.634740       180.5405 
 2329   0.0000       6.635819       180.5698 
 2330   0.0000       6.639810       180.6784 
 2331   0.0000       6.641283       180.7185 
 2332   0.0000       6.643412       180.7764 
 2333   0.0000       6.646489       180.8602 
 2334   0.0000       6.648542       180.9160 
 2335   0.0000       6.650108       180.9586 
 2336   0.0000       6.651870       181.0066 
 2337   0.0000       6.654402       181.0755 
 2338   0.0000       6.657074       181.1482 
 2339   0.0000       6.659940       181.2262 
 2340   0.0000       6.661380       181.2654 
 2341   0.0000       6.664212       181.3424 
 2342   0.0000       6.665838       181.3867 
 2343   0.0000       6.667530       181.4327 
 2344   0.0000       6.667945       181.4440 
 2345   0.0000       6.672832       181.5770 
 2346   0.0000       6.674467       181.6215 
 2347   0.0000       6.679888       181.7690 
 2348   0.0000       6.682987       181.8533 
 2349   0.0000       6.685541       181.9228 
 2350   0.0000       6.687112       181.9656 
 2351   0.0000       6.688244       181.9964 
 2352   0.0000       6.689436       182.0288 
 2353   0.0000       6.690314       182.0527 
 2354   0.0000       6.693849       182.1489 
 2355   0.0000       6.696863       182.2309 
 2356   0.0000       6.699102       182.2918 
 2357   0.0000       6.701057       182.3450 
 2358   0.0000       6.701668       182.3616 
 2359   0.0000       6.703145       182.4019 
 2360   0.0000       6.707258       182.5138 
 2361   0.0000       6.709068       182.5630 
 2362   0.0000       6.710026       182.5891 
 2363   0.0000       6.711479       182.6286 
 2364   0.0000       6.714713       182.7166 
 2365   0.0000       6.715933       182.7498 
 2366   0.0000       6.717608       182.7954 
 2367   0.0000       6.718293       182.8140 
 2368   0.0000       6.720368       182.8705 
 2369   0.0000       6.723012       182.9424 
 2370   0.0000       6.724336       182.9785 
 2371   0.0000       6.728451       183.0905 
 2372   0.0000       6.730648       183.1503 
 2373   0.0000       6.732005       183.1872 
 2374   0.0000       6.734336       183.2506 
 2375   0.0000       6.735498       183.2822 
 2376   0.0000       6.737401       183.3340 
 2377   0.0000       6.740631       183.4219 
 2378   0.0000       6.742349       183.4686 
 2379   0.0000       6.745422       183.5523 
 2380   0.0000       6.747711       183.6146 
 2381   0.0000       6.752831       183.7539 
 2382   0.0000       6.754748       183.8060 
 2383   0.0000       6.756040       183.8412 
 2384   0.0000       6.756962       183.8663 
 2385   0.0000       6.760071       183.9509 
 2386   0.0000       6.760289       183.9568 
 2387   0.0000       6.762322       184.0121 
 2388   0.0000       6.763938       184.0561 
 2389   0.0000       6.766055       184.1137 
 2390   0.0000       6.767387       184.1500 
 2391   0.0000       6.772319       184.2842 
 2392   0.0000       6.772845       184.2985 
 2393   0.0000       6.775059       184.3587 
 2394   0.0000       6.777784       184.4329 
 2395   0.0000       6.779409       184.4771 
 2396   0.0000       6.781555       184.5355 
 2397   0.0000       6.783418       184.5862 
 2398   0.0000       6.786976       184.6830 
 2399   0.0000       6.788977       184.7375 
 2400   0.0000       6.789823       184.7605 
 2401   0.0000       6.794765       184.8949 
 2402   0.0000       6.795347       184.9108 
 2403   0.0000       6.797950       184.9816 
 2404   0.0000       6.800296       185.0454 
 2405   0.0000       6.802739       185.1119 
 2406   0.0000       6.804711       185.1656 
 2407   0.0000       6.808612       185.2717 
 2408   0.0000       6.810010       185.3098 
 2409   0.0000       6.812226       185.3701 
 2410   0.0000       6.815851       185.4687 
 2411   0.0000       6.818630       185.5444 
 2412   0.0000       6.821676       185.6272 
 2413   0.0000       6.825490       185.7310 
 2414   0.0000       6.826291       185.7528 
 2415   0.0000       6.829220       185.8325 
 2416   0.0000       6.830494       185.8672 
 2417   0.0000       6.841189       186.1582 
 2418   0.0000       6.843623       186.2244 
 2419   0.0000       6.846260       186.2962 
 2420   0.0000       6.849937       186.3963 
 2421   0.0000       6.852964       186.4786 
 2422   0.0000       6.854703       186.5259 
 2423   0.0000       6.856832       186.5839 
 2424   0.0000       6.860106       186.6730 
 2425   0.0000       6.861600       186.7136 
 2426   0.0000       6.869215       186.9208 
 2427   0.0000       6.869442       186.9270 
 2428   0.0000       6.870436       186.9541 
 2429   0.0000       6.872019       186.9971 
 2430   0.0000       6.876894       187.1298 
 2431   0.0000       6.885984       187.3772 
 2432   0.0000       6.886409       187.3887 
 2433   0.0000       6.887324       187.4136 
 2434   0.0000       6.894314       187.6038 
 2435   0.0000       6.900647       187.7762 
 2436   0.0000       6.904649       187.8851 
 2437   0.0000       6.907603       187.9654 
 2438   0.0000       6.910035       188.0316 
 2439   0.0000       6.916939       188.2195 
 2440   0.0000       6.919159       188.2799 
 2441   0.0000       6.921559       188.3452 
 2442   0.0000       6.923965       188.4107 
 2443   0.0000       6.926144       188.4700 
 2444   0.0000       6.934052       188.6851 
 2445   0.0000       6.934925       188.7089 
 2446   0.0000       6.939812       188.8419 
 2447   0.0000       6.941312       188.8827 
 2448   0.0000       6.949835       189.1146 
 2449   0.0000       6.954524       189.2422 
 2450   0.0000       6.956132       189.2860 
 2451   0.0000       6.961058       189.4200 
 2452   0.0000       6.965615       189.5440 
 2453   0.0000       6.967598       189.5980 
 2454   0.0000       6.972229       189.7240 
 2455   0.0000       6.975726       189.8191 
 2456   0.0000       6.975933       189.8248 
 2457   0.0000       6.981947       189.9884 
 2458   0.0000       6.986941       190.1243 
 2459   0.0000       6.989167       190.1849 
 2460   0.0000       6.995537       190.3582 
 2461   0.0000       7.000666       190.4978 
 2462   0.0000       7.002291       190.5420 
 2463   0.0000       7.016549       190.9300 
 2464   0.0000       7.018272       190.9769 
 2465   0.0000       7.020051       191.0253 
 2466   0.0000       7.029703       191.2879 
 2467   0.0000       7.033910       191.4024 
 2468   0.0000       7.037957       191.5125 
 2469   0.0000       7.045560       191.7194 
 2470   0.0000       7.047108       191.7616 
 2471   0.0000       7.049548       191.8279 
 2472   0.0000       7.054483       191.9622 
 2473   0.0000       7.059545       192.1000 
 2474   0.0000       7.069961       192.3834 
 2475   0.0000       7.075495       192.5340 
 2476   0.0000       7.081229       192.6900 
 2477   0.0000       7.090606       192.9452 
 2478   0.0000       7.093226       193.0165 
 2479   0.0000       7.105643       193.3544 
 2480   0.0000       7.108504       193.4322 
 2481   0.0000       7.110850       193.4961 
 2482   0.0000       7.116463       193.6488 
 2483   0.0000       7.126297       193.9164 
 2484   0.0000       7.128864       193.9863 
 2485   0.0000       7.136603       194.1969 
 2486   0.0000       7.140157       194.2936 
 2487   0.0000       7.149059       194.5358 
 2488   0.0000       7.161947       194.8865 
 2489   0.0000       7.172011       195.1603 
 2490   0.0000       7.177730       195.3160 
 2491   0.0000       7.182329       195.4411 
 2492   0.0000       7.188347       195.6049 
 2493   0.0000       7.192873       195.7280 
 2494   0.0000       7.205166       196.0625 
 2495   0.0000       7.208560       196.1549 
 2496   0.0000       7.214509       196.3168 
 2497   0.0000       7.223132       196.5514 
 2498   0.0000       7.228209       196.6896 
 2499   0.0000       7.235844       196.8973 
 2500   0.0000       7.250482       197.2956 
 2501   0.0000       7.253201       197.3696 
 2502   0.0000       7.257923       197.4981 
 2503   0.0000       7.263564       197.6516 
 2504   0.0000       7.273171       197.9130 
 2505   0.0000       7.283823       198.2029 
 2506   0.0000       7.287192       198.2946 
 2507   0.0000       7.289897       198.3682 
 2508   0.0000       7.295534       198.5216 
 2509   0.0000       7.298718       198.6082 
 2510   0.0000       7.303474       198.7376 
 2511   0.0000       7.307714       198.8530 
 2512   0.0000       7.311935       198.9679 
 2513   0.0000       7.315551       199.0663 
 2514   0.0000       7.319031       199.1610 
 2515   0.0000       7.320544       199.2021 
 2516   0.0000       7.323295       199.2770 
 2517   0.0000       7.327258       199.3848 
 2518   0.0000       7.333572       199.5566 
 2519   0.0000       7.336148       199.6267 
 2520   0.0000       7.338882       199.7011 
 2521   0.0000       7.350459       200.0162 
 2522   0.0000       7.356578       200.1827 
 2523   0.0000       7.359430       200.2603 
 2524   0.0000       7.360285       200.2835 
 2525   0.0000       7.364197       200.3900 
 2526   0.0000       7.369028       200.5215 
 2527   0.0000       7.373966       200.6558 
 2528   0.0000       7.378016       200.7660 
 2529   0.0000       7.382859       200.8978 
 2530   0.0000       7.389872       201.0886 
 2531   0.0000       7.394482       201.2141 
 2532   0.0000       7.397044       201.2838 
 2533   0.0000       7.399100       201.3397 
 2534   0.0000       7.415636       201.7897 
 2535   0.0000       7.417568       201.8423 
 2536   0.0000       7.421858       201.9590 
 2537   0.0000       7.426214       202.0776 
 2538   0.0000       7.431592       202.2239 
 2539   0.0000       7.434075       202.2915 
 2540   0.0000       7.436948       202.3696 
 2541   0.0000       7.441608       202.4965 
 2542   0.0000       7.446010       202.6162 
 2543   0.0000       7.458869       202.9661 
 2544   0.0000       7.466441       203.1722 
 2545   0.0000       7.474117       203.3811 
 2546   0.0000       7.477296       203.4676 
 2547   0.0000       7.485814       203.6993 
 2548   0.0000       7.488571       203.7744 
 2549   0.0000       7.493201       203.9004 
 2550   0.0000       7.503066       204.1688 
 2551   0.0000       7.511464       204.3973 
 2552   0.0000       7.514065       204.4681 
 2553   0.0000       7.518834       204.5979 
 2554   0.0000       7.529418       204.8859 
 2555   0.0000       7.537634       205.1095 
 2556   0.0000       7.543687       205.2742 
 2557   0.0000       7.552878       205.5243 
 2558   0.0000       7.555795       205.6036 
 2559   0.0000       7.568677       205.9542 
 2560   0.0000       7.572185       206.0496 
 2561   0.0000       7.580295       206.2703 
 2562   0.0000       7.593786       206.6374 
 2563   0.0000       7.676689       208.8933 
 2564   0.0000       7.679127       208.9597 
 2565   0.0000       7.693723       209.3569 
 2566   0.0000       7.764006       211.2694 
 2567   0.0000       7.785479       211.8537 
 2568   0.0000       8.024402       218.3551 
 2569   0.0000       8.047858       218.9933 
 2570   0.0000       8.054073       219.1625 
 2571   0.0000       8.067050       219.5156 
 2572   0.0000       8.075376       219.7421 
 2573   0.0000       8.095968       220.3025 
 2574   0.0000       8.102923       220.4917 
 2575   0.0000       8.111662       220.7296 
 2576   0.0000       8.119502       220.9429 
 2577   0.0000       8.133812       221.3323 
 2578   0.0000       8.138235       221.4526 
 2579   0.0000       8.148549       221.7333 
 2580   0.0000       8.162307       222.1077 
 2581   0.0000       8.176259       222.4873 
 2582   0.0000       8.179357       222.5716 
 2583   0.0000       8.187130       222.7831 
 2584   0.0000       8.191505       222.9022 
 2585   0.0000       8.218249       223.6299 
 2586   0.0000       8.224468       223.7991 
 2587   0.0000       8.245036       224.3588 
 2588   0.0000       8.246631       224.4022 
 2589   0.0000       8.250880       224.5179 
 2590   0.0000       8.292454       225.6492 
 2591   0.0000       8.303321       225.9449 
 2592   0.0000       8.310401       226.1375 
 2593   0.0000       8.318208       226.3499 
 2594   0.0000       8.324860       226.5309 
 2595   0.0000       8.355767       227.3720 
 2596   0.0000       8.361231       227.5207 
 2597   0.0000       8.371444       227.7986 
 2598   0.0000       8.448210       229.8875 
 2599   0.0000       8.526174       232.0090 
 2600   0.0000      12.869102       350.1861 
 2601   0.0000      12.969709       352.9237 
 2602   0.0000      13.001622       353.7921 
 2603   0.0000      13.151809       357.8789 
 2604   0.0000      13.282427       361.4332 
 2605   0.0000      13.303821       362.0154 
 2606   0.0000      13.386638       364.2689 
 2607   0.0000      13.474874       366.6700 
 2608   0.0000      13.519769       367.8916 
 2609   0.0000      13.534566       368.2943 
 2610   0.0000      13.616750       370.5306 
 2611   0.0000      13.686210       372.4207 
 2612   0.0000      13.741293       373.9196 
 2613   0.0000      13.788973       375.2170 
 2614   0.0000      13.796054       375.4097 
 2615   0.0000      13.875336       377.5671 
 2616   0.0000      13.905583       378.3901 
 2617   0.0000      13.914253       378.6261 
 2618   0.0000      14.065533       382.7426 
 2619   0.0000      14.105761       383.8373 
 2620   0.0000      14.122257       384.2862 
 2621   0.0000      14.204352       386.5201 
 2622   0.0000      14.247429       387.6923 
 2623   0.0000      14.259050       388.0085 
 2624   0.0000      14.472008       393.8034 
 2625   0.0000      14.696737       399.9185 
 2626   0.0000      14.740462       401.1084 
 2627   0.0000      14.916766       405.9058 
 2628   0.0000      14.928160       406.2159 
 2629   0.0000      15.093721       410.7210 
 2630   0.0000      15.219521       414.1442 
 2631   0.0000      15.278264       415.7427 
 2632   0.0000      15.609791       424.7640 
 2633   0.0000      16.026454       436.1020 
 2634   0.0000      16.150171       439.4685 
 2635   0.0000      16.756770       455.9749 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.463066
   1 H :    0.171708
   2 H :    0.229902
   3 C :   -0.106041
   4 H :    0.174441
   5 H :    0.119750
   6 C :   -0.208023
   7 H :    0.169323
   8 H :    0.178901
   9 C :   -0.111474
  10 H :    0.240830
  11 H :    0.188665
  12 O :   -0.556365
  13 H :    0.216138
  14 O :   -0.490285
  15 H :    0.232020
  16 O :   -0.549645
  17 H :    0.262869
  18 H :    0.306712
  19 O :   -0.617040
  20 H :    0.280218
  21 H :    0.259772
  22 O :   -0.724387
  23 H :    0.379893
  24 H :    0.283459
  25 O :   -0.579107
  26 H :    0.229830
  27 H :    0.324808
  28 O :   -0.585221
  29 H :    0.344203
  30 H :    0.228433
  31 O :   -0.549403
  32 H :    0.245367
  33 H :    0.264715
  34 O :   -0.460306
  35 H :    0.242883
  36 H :    0.229307
  37 O :   -0.589290
  38 H :    0.302611
  39 H :    0.287863
  40 O :   -0.586484
  41 H :    0.347655
  42 H :    0.284268
  43 O :   -0.650806
  44 H :    0.336371
  45 H :    0.265669
  46 O :   -0.606448
  47 H :    0.347230
  48 H :    0.316116
  49 O :   -0.639956
  50 H :    0.277685
  51 H :    0.343394
  52 O :   -0.548736
  53 H :    0.322047
  54 H :    0.261470
  55 O :   -0.646162
  56 H :    0.339875
  57 H :    0.331525
  58 O :   -0.625823
  59 H :    0.324907
  60 H :    0.283171
  61 O :   -0.433055
  62 H :    0.226741
  63 H :    0.203032
  64 O :   -0.651326
  65 H :    0.329548
  66 H :    0.326207
  67 O :   -0.626235
  68 H :    0.294164
  69 H :    0.332093
  70 O :   -0.638820
  71 H :    0.307757
  72 H :    0.290045
  73 O :   -0.517867
  74 H :    0.298255
  75 H :    0.221293
  76 O :   -0.448269
  77 H :    0.274523
  78 H :    0.171868
  79 O :   -0.592608
  80 H :    0.283387
  81 H :    0.331280
  82 O :   -0.631173
  83 H :    0.328144
  84 H :    0.235414
  85 O :   -0.560520
  86 H :    0.316412
  87 H :    0.256327
  88 O :   -0.519507
  89 H :    0.275815
  90 H :    0.256243
  91 O :   -0.456229
  92 H :    0.293320
  93 H :    0.247056
  94 O :   -0.497464
  95 H :    0.259641
  96 H :    0.287852
  97 O :   -0.598350
  98 H :    0.248573
  99 H :    0.332666
 100 O :   -0.529897
 101 H :    0.299503
 102 H :    0.286590
 103 O :   -0.556590
 104 H :    0.303752
 105 H :    0.258469
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.615860
   1 H :    0.181481
   2 H :    0.138479
   3 C :   -0.358143
   4 H :    0.171631
   5 H :    0.161982
   6 C :   -0.396116
   7 H :    0.152703
   8 H :    0.175549
   9 C :   -0.613457
  10 H :    0.137177
  11 H :    0.133303
  12 O :    0.341500
  13 H :   -0.089429
  14 O :    0.295816
  15 H :   -0.071673
  16 O :    0.260329
  17 H :   -0.115271
  18 H :   -0.114793
  19 O :    0.248876
  20 H :   -0.181486
  21 H :   -0.146703
  22 O :    0.258702
  23 H :   -0.154578
  24 H :   -0.166860
  25 O :    0.247602
  26 H :   -0.064374
  27 H :   -0.199229
  28 O :    0.315310
  29 H :   -0.097198
  30 H :   -0.221011
  31 O :    0.230566
  32 H :   -0.184118
  33 H :   -0.107823
  34 O :    0.213283
  35 H :   -0.125057
  36 H :   -0.046623
  37 O :    0.144868
  38 H :   -0.065909
  39 H :   -0.115734
  40 O :    0.254276
  41 H :   -0.060402
  42 H :   -0.064136
  43 O :    0.177313
  44 H :   -0.150507
  45 H :   -0.128423
  46 O :    0.244911
  47 H :   -0.039845
  48 H :   -0.067497
  49 O :    0.186071
  50 H :   -0.164205
  51 H :   -0.026169
  52 O :    0.231386
  53 H :   -0.035665
  54 H :   -0.119174
  55 O :    0.218959
  56 H :   -0.027932
  57 H :   -0.153353
  58 O :    0.141931
  59 H :   -0.032399
  60 H :   -0.191784
  61 O :    0.306099
  62 H :   -0.170784
  63 H :   -0.132289
  64 O :    0.158302
  65 H :   -0.057566
  66 H :   -0.123863
  67 O :    0.233812
  68 H :   -0.091046
  69 H :   -0.198158
  70 O :    0.214975
  71 H :   -0.131011
  72 H :   -0.197486
  73 O :    0.163398
  74 H :   -0.023464
  75 H :   -0.129646
  76 O :    0.272075
  77 H :   -0.068888
  78 H :   -0.226004
  79 O :    0.196181
  80 H :   -0.081736
  81 H :   -0.102993
  82 O :    0.169218
  83 H :   -0.119420
  84 H :   -0.134359
  85 O :    0.260159
  86 H :   -0.140961
  87 H :   -0.084140
  88 O :    0.271662
  89 H :   -0.150242
  90 H :   -0.118924
  91 O :    0.349252
  92 H :   -0.063054
  93 H :   -0.107086
  94 O :    0.269785
  95 H :   -0.089528
  96 H :   -0.034526
  97 O :    0.206955
  98 H :   -0.112412
  99 H :   -0.139342
 100 O :    0.278934
 101 H :   -0.043864
 102 H :   -0.063858
 103 O :    0.227352
 104 H :   -0.061169
 105 H :   -0.131410
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.594593  s :     2.594593
      pz      :     0.798237  p :     2.522918
      px      :     0.846292
      py      :     0.878389
      dz2     :     0.260500  d :     1.023782
      dxz     :     0.226209
      dyz     :     0.195806
      dx2y2   :     0.102078
      dxy     :     0.239189
      f0      :     0.107526  f :     0.474567
      f+1     :     0.077279
      f-1     :     0.061902
      f+2     :     0.084851
      f-2     :     0.077442
      f+3     :     0.043555
      f-3     :     0.022011
  1 H s       :     0.670450  s :     0.670450
      pz      :     0.032799  p :     0.125305
      px      :     0.035933
      py      :     0.056574
      dz2     :     0.003117  d :     0.022765
      dxz     :     0.002088
      dyz     :     0.005772
      dx2y2   :     0.005041
      dxy     :     0.006746
  2 H s       :     0.681619  s :     0.681619
      pz      :     0.035363  p :     0.151474
      px      :     0.057004
      py      :     0.059106
      dz2     :     0.003164  d :     0.028428
      dxz     :     0.005014
      dyz     :     0.004055
      dx2y2   :     0.008209
      dxy     :     0.007986
  3 C s       :     2.573372  s :     2.573372
      pz      :     0.878431  p :     2.601284
      px      :     0.860322
      py      :     0.862531
      dz2     :     0.210356  d :     0.841335
      dxz     :     0.197117
      dyz     :     0.179356
      dx2y2   :     0.107003
      dxy     :     0.147504
      f0      :     0.072478  f :     0.342151
      f+1     :     0.057067
      f-1     :     0.062846
      f+2     :     0.058572
      f-2     :     0.048325
      f+3     :     0.021823
      f-3     :     0.021040
  4 H s       :     0.648384  s :     0.648384
      pz      :     0.040116  p :     0.150665
      px      :     0.042174
      py      :     0.068375
      dz2     :     0.004425  d :     0.029320
      dxz     :     0.001938
      dyz     :     0.008270
      dx2y2   :     0.006257
      dxy     :     0.008431
  5 H s       :     0.652864  s :     0.652864
      pz      :     0.041231  p :     0.154909
      px      :     0.064908
      py      :     0.048770
      dz2     :     0.003016  d :     0.030245
      dxz     :     0.007152
      dyz     :     0.003054
      dx2y2   :     0.009144
      dxy     :     0.007879
  6 C s       :     2.574362  s :     2.574362
      pz      :     0.880858  p :     2.614134
      px      :     0.872467
      py      :     0.860809
      dz2     :     0.228256  d :     0.862937
      dxz     :     0.190528
      dyz     :     0.175534
      dx2y2   :     0.146332
      dxy     :     0.122286
      f0      :     0.077142  f :     0.344682
      f+1     :     0.052483
      f-1     :     0.063951
      f+2     :     0.056629
      f-2     :     0.044318
      f+3     :     0.026696
      f-3     :     0.023462
  7 H s       :     0.654027  s :     0.654027
      pz      :     0.042055  p :     0.162597
      px      :     0.069364
      py      :     0.051179
      dz2     :     0.003023  d :     0.030672
      dxz     :     0.008016
      dyz     :     0.001714
      dx2y2   :     0.009740
      dxy     :     0.008179
  8 H s       :     0.652385  s :     0.652385
      pz      :     0.038683  p :     0.145098
      px      :     0.041134
      py      :     0.065281
      dz2     :     0.003887  d :     0.026968
      dxz     :     0.001887
      dyz     :     0.007368
      dx2y2   :     0.005764
      dxy     :     0.008062
  9 C s       :     2.577591  s :     2.577591
      pz      :     0.891948  p :     2.533777
      px      :     0.892421
      py      :     0.749409
      dz2     :     0.225864  d :     1.033110
      dxz     :     0.146656
      dyz     :     0.211220
      dx2y2   :     0.208419
      dxy     :     0.240950
      f0      :     0.058588  f :     0.468980
      f+1     :     0.035708
      f-1     :     0.076133
      f+2     :     0.088287
      f-2     :     0.045421
      f+3     :     0.086818
      f-3     :     0.078024
 10 H s       :     0.671812  s :     0.671812
      pz      :     0.083210  p :     0.163334
      px      :     0.048413
      py      :     0.031712
      dz2     :     0.009929  d :     0.027677
      dxz     :     0.008513
      dyz     :     0.005695
      dx2y2   :     0.001845
      dxy     :     0.001694
 11 H s       :     0.680343  s :     0.680343
      pz      :     0.043127  p :     0.156298
      px      :     0.069118
      py      :     0.044052
      dz2     :     0.002773  d :     0.030056
      dxz     :     0.008776
      dyz     :     0.002195
      dx2y2   :     0.008160
      dxy     :     0.008151
 12 O s       :     3.100366  s :     3.100366
      pz      :     1.433544  p :     4.160171
      px      :     1.437103
      py      :     1.289524
      dz2     :     0.041052  d :     0.324534
      dxz     :     0.033018
      dyz     :     0.090962
      dx2y2   :     0.063920
      dxy     :     0.095581
      f0      :     0.005233  f :     0.073429
      f+1     :     0.004071
      f-1     :     0.015956
      f+2     :     0.010706
      f-2     :     0.010440
      f+3     :     0.015944
      f-3     :     0.011079
 13 H s       :     0.572331  s :     0.572331
      pz      :     0.161435  p :     0.415356
      px      :     0.126779
      py      :     0.127143
      dz2     :     0.026871  d :     0.101741
      dxz     :     0.022795
      dyz     :     0.019400
      dx2y2   :     0.019065
      dxy     :     0.013611
 14 O s       :     3.108448  s :     3.108448
      pz      :     1.373770  p :     4.199282
      px      :     1.430688
      py      :     1.394825
      dz2     :     0.076091  d :     0.324374
      dxz     :     0.064386
      dyz     :     0.089921
      dx2y2   :     0.037394
      dxy     :     0.056583
      f0      :     0.014292  f :     0.072080
      f+1     :     0.011272
      f-1     :     0.010346
      f+2     :     0.013331
      f-2     :     0.012910
      f+3     :     0.005299
      f-3     :     0.004630
 15 H s       :     0.567675  s :     0.567675
      pz      :     0.099948  p :     0.403370
      px      :     0.109826
      py      :     0.193596
      dz2     :     0.015622  d :     0.100628
      dxz     :     0.009998
      dyz     :     0.023349
      dx2y2   :     0.026033
      dxy     :     0.025626
 16 O s       :     3.193396  s :     3.193396
      pz      :     1.328915  p :     4.434375
      px      :     1.573199
      py      :     1.532261
      dz2     :     0.021215  d :     0.093284
      dxz     :     0.011891
      dyz     :     0.034306
      dx2y2   :     0.020114
      dxy     :     0.005758
      f0      :     0.001992  f :     0.018615
      f+1     :     0.002866
      f-1     :     0.004501
      f+2     :     0.004574
      f-2     :     0.002112
      f+3     :     0.000931
      f-3     :     0.001641
 17 H s       :     0.619005  s :     0.619005
      pz      :     0.167268  p :     0.398887
      px      :     0.118922
      py      :     0.112696
      dz2     :     0.027286  d :     0.097379
      dxz     :     0.026957
      dyz     :     0.027722
      dx2y2   :     0.007909
      dxy     :     0.007506
 18 H s       :     0.617250  s :     0.617250
      pz      :     0.120877  p :     0.402777
      px      :     0.103644
      py      :     0.178257
      dz2     :     0.021797  d :     0.094766
      dxz     :     0.014640
      dyz     :     0.023778
      dx2y2   :     0.016300
      dxy     :     0.018252
 19 O s       :     3.187194  s :     3.187194
      pz      :     1.572688  p :     4.451419
      px      :     1.505834
      py      :     1.372897
      dz2     :     0.020109  d :     0.092934
      dxz     :     0.019102
      dyz     :     0.010984
      dx2y2   :     0.031697
      dxy     :     0.011042
      f0      :     0.002709  f :     0.019577
      f+1     :     0.001378
      f-1     :     0.001164
      f+2     :     0.005583
      f-2     :     0.001776
      f+3     :     0.002014
      f-3     :     0.004952
 20 H s       :     0.608906  s :     0.608906
      pz      :     0.163544  p :     0.466881
      px      :     0.201938
      py      :     0.101399
      dz2     :     0.024346  d :     0.105698
      dxz     :     0.026673
      dyz     :     0.010638
      dx2y2   :     0.023643
      dxy     :     0.020399
 21 H s       :     0.603771  s :     0.603771
      pz      :     0.123963  p :     0.439936
      px      :     0.110190
      py      :     0.205782
      dz2     :     0.011872  d :     0.102996
      dxz     :     0.001979
      dyz     :     0.034169
      dx2y2   :     0.022028
      dxy     :     0.032948
 22 O s       :     3.162178  s :     3.162178
      pz      :     1.517381  p :     4.435171
      px      :     1.568281
      py      :     1.349509
      dz2     :     0.016541  d :     0.122842
      dxz     :     0.041089
      dyz     :     0.015759
      dx2y2   :     0.028316
      dxy     :     0.021137
      f0      :     0.001017  f :     0.021107
      f+1     :     0.002974
      f-1     :     0.003552
      f+2     :     0.002108
      f-2     :     0.005203
      f+3     :     0.002057
      f-3     :     0.004194
 23 H s       :     0.579770  s :     0.579770
      pz      :     0.212249  p :     0.480857
      px      :     0.178096
      py      :     0.090512
      dz2     :     0.027227  d :     0.093952
      dxz     :     0.023277
      dyz     :     0.015835
      dx2y2   :     0.015126
      dxy     :     0.012487
 24 H s       :     0.608686  s :     0.608686
      pz      :     0.098524  p :     0.458034
      px      :     0.119794
      py      :     0.239716
      dz2     :     0.009349  d :     0.100139
      dxz     :     0.001360
      dyz     :     0.030189
      dx2y2   :     0.025290
      dxy     :     0.033952
 25 O s       :     3.189163  s :     3.189163
      pz      :     1.437302  p :     4.427520
      px      :     1.555132
      py      :     1.435086
      dz2     :     0.023136  d :     0.114976
      dxz     :     0.010275
      dyz     :     0.026540
      dx2y2   :     0.025065
      dxy     :     0.029960
      f0      :     0.001871  f :     0.020740
      f+1     :     0.004044
      f-1     :     0.003620
      f+2     :     0.001115
      f-2     :     0.003406
      f+3     :     0.004627
      f-3     :     0.002056
 26 H s       :     0.617814  s :     0.617814
      pz      :     0.151150  p :     0.355977
      px      :     0.109166
      py      :     0.095662
      dz2     :     0.030575  d :     0.090583
      dxz     :     0.023545
      dyz     :     0.020343
      dx2y2   :     0.007407
      dxy     :     0.008713
 27 H s       :     0.594036  s :     0.594036
      pz      :     0.099724  p :     0.503291
      px      :     0.170941
      py      :     0.232626
      dz2     :     0.011634  d :     0.101902
      dxz     :     0.011188
      dyz     :     0.019162
      dx2y2   :     0.032568
      dxy     :     0.027350
 28 O s       :     3.171807  s :     3.171807
      pz      :     1.403229  p :     4.378862
      px      :     1.462558
      py      :     1.513074
      dz2     :     0.018001  d :     0.113992
      dxz     :     0.012626
      dyz     :     0.036185
      dx2y2   :     0.035678
      dxy     :     0.011502
      f0      :     0.001834  f :     0.020029
      f+1     :     0.002201
      f-1     :     0.004753
      f+2     :     0.004870
      f-2     :     0.001118
      f+3     :     0.003762
      f-3     :     0.001490
 29 H s       :     0.585824  s :     0.585824
      pz      :     0.171064  p :     0.418387
      px      :     0.090847
      py      :     0.156476
      dz2     :     0.029300  d :     0.092986
      dxz     :     0.020496
      dyz     :     0.023882
      dx2y2   :     0.009600
      dxy     :     0.009709
 30 H s       :     0.633325  s :     0.633325
      pz      :     0.113293  p :     0.474816
      px      :     0.239021
      py      :     0.122502
      dz2     :     0.015979  d :     0.112869
      dxz     :     0.029823
      dyz     :     0.004858
      dx2y2   :     0.027495
      dxy     :     0.034714
 31 O s       :     3.195550  s :     3.195550
      pz      :     1.537896  p :     4.486144
      px      :     1.390569
      py      :     1.557679
      dz2     :     0.004079  d :     0.070220
      dxz     :     0.028107
      dyz     :     0.011550
      dx2y2   :     0.009382
      dxy     :     0.017102
      f0      :     0.002274  f :     0.017519
      f+1     :     0.003645
      f-1     :     0.000935
      f+2     :     0.003035
      f-2     :     0.004945
      f+3     :     0.002335
      f-3     :     0.000351
 32 H s       :     0.623301  s :     0.623301
      pz      :     0.143518  p :     0.453316
      px      :     0.129355
      py      :     0.180443
      dz2     :     0.017283  d :     0.107501
      dxz     :     0.019560
      dyz     :     0.020597
      dx2y2   :     0.031089
      dxy     :     0.018974
 33 H s       :     0.631632  s :     0.631632
      pz      :     0.148073  p :     0.377392
      px      :     0.124657
      py      :     0.104662
      dz2     :     0.024815  d :     0.098799
      dxz     :     0.025215
      dyz     :     0.015336
      dx2y2   :     0.015917
      dxy     :     0.017516
 34 O s       :     3.225411  s :     3.225411
      pz      :     1.525341  p :     4.467992
      px      :     1.459317
      py      :     1.483334
      dz2     :     0.014701  d :     0.073588
      dxz     :     0.014974
      dyz     :     0.020689
      dx2y2   :     0.011401
      dxy     :     0.011823
      f0      :     0.003779  f :     0.019725
      f+1     :     0.000831
      f-1     :     0.002409
      f+2     :     0.005027
      f-2     :     0.004440
      f+3     :     0.001199
      f-3     :     0.002040
 35 H s       :     0.628680  s :     0.628680
      pz      :     0.150375  p :     0.392117
      px      :     0.100297
      py      :     0.141445
      dz2     :     0.026185  d :     0.104259
      dxz     :     0.014400
      dyz     :     0.026518
      dx2y2   :     0.019743
      dxy     :     0.017413
 36 H s       :     0.615323  s :     0.615323
      pz      :     0.115951  p :     0.341974
      px      :     0.135636
      py      :     0.090388
      dz2     :     0.014114  d :     0.089325
      dxz     :     0.024585
      dyz     :     0.009639
      dx2y2   :     0.022624
      dxy     :     0.018363
 37 O s       :     3.227249  s :     3.227249
      pz      :     1.476885  p :     4.539095
      px      :     1.481015
      py      :     1.581194
      dz2     :     0.006525  d :     0.072060
      dxz     :     0.015456
      dyz     :     0.020829
      dx2y2   :     0.018544
      dxy     :     0.010706
      f0      :     0.002458  f :     0.016729
      f+1     :     0.000302
      f-1     :     0.001967
      f+2     :     0.003840
      f-2     :     0.003242
      f+3     :     0.001760
      f-3     :     0.003159
 38 H s       :     0.612632  s :     0.612632
      pz      :     0.101728  p :     0.359428
      px      :     0.149684
      py      :     0.108016
      dz2     :     0.016901  d :     0.093849
      dxz     :     0.021825
      dyz     :     0.009991
      dx2y2   :     0.022197
      dxy     :     0.022934
 39 H s       :     0.612542  s :     0.612542
      pz      :     0.130485  p :     0.405556
      px      :     0.093624
      py      :     0.181446
      dz2     :     0.025849  d :     0.097636
      dxz     :     0.013477
      dyz     :     0.025670
      dx2y2   :     0.017035
      dxy     :     0.015604
 40 O s       :     3.208398  s :     3.208398
      pz      :     1.401366  p :     4.421856
      px      :     1.601720
      py      :     1.418770
      dz2     :     0.033753  d :     0.095564
      dxz     :     0.005467
      dyz     :     0.013149
      dx2y2   :     0.024462
      dxy     :     0.018734
      f0      :     0.007469  f :     0.019905
      f+1     :     0.001433
      f-1     :     0.003877
      f+2     :     0.001356
      f-2     :     0.000774
      f+3     :     0.003876
      f-3     :     0.001120
 41 H s       :     0.605164  s :     0.605164
      pz      :     0.175173  p :     0.359640
      px      :     0.102171
      py      :     0.082297
      dz2     :     0.034868  d :     0.095598
      dxz     :     0.032406
      dyz     :     0.026811
      dx2y2   :     0.000769
      dxy     :     0.000744
 42 H s       :     0.614466  s :     0.614466
      pz      :     0.079318  p :     0.355625
      px      :     0.115614
      py      :     0.160693
      dz2     :     0.010339  d :     0.094045
      dxz     :     0.004257
      dyz     :     0.021688
      dx2y2   :     0.028875
      dxy     :     0.028886
 43 O s       :     3.206436  s :     3.206436
      pz      :     1.544253  p :     4.532608
      px      :     1.312368
      py      :     1.675987
      dz2     :     0.011324  d :     0.068676
      dxz     :     0.027577
      dyz     :     0.002994
      dx2y2   :     0.022220
      dxy     :     0.004560
      f0      :     0.001825  f :     0.014967
      f+1     :     0.005103
      f-1     :     0.000631
      f+2     :     0.002736
      f-2     :     0.000868
      f+3     :     0.002603
      f-3     :     0.001202
 44 H s       :     0.609456  s :     0.609456
      pz      :     0.107435  p :     0.449892
      px      :     0.228310
      py      :     0.114148
      dz2     :     0.008582  d :     0.091159
      dxz     :     0.028447
      dyz     :     0.003321
      dx2y2   :     0.021963
      dxy     :     0.028846
 45 H s       :     0.637649  s :     0.637649
      pz      :     0.162464  p :     0.388133
      px      :     0.103108
      py      :     0.122562
      dz2     :     0.029277  d :     0.102641
      dxz     :     0.023935
      dyz     :     0.022070
      dx2y2   :     0.012646
      dxy     :     0.014714
 46 O s       :     3.204604  s :     3.204604
      pz      :     1.306714  p :     4.443858
      px      :     1.649930
      py      :     1.487214
      dz2     :     0.016875  d :     0.088019
      dxz     :     0.011658
      dyz     :     0.037305
      dx2y2   :     0.008063
      dxy     :     0.014118
      f0      :     0.003140  f :     0.018608
      f+1     :     0.002167
      f-1     :     0.003550
      f+2     :     0.004385
      f-2     :     0.002906
      f+3     :     0.001367
      f-3     :     0.001093
 47 H s       :     0.605285  s :     0.605285
      pz      :     0.141520  p :     0.344604
      px      :     0.109558
      py      :     0.093526
      dz2     :     0.027581  d :     0.089955
      dxz     :     0.026458
      dyz     :     0.025872
      dx2y2   :     0.004877
      dxy     :     0.005168
 48 H s       :     0.616509  s :     0.616509
      pz      :     0.102296  p :     0.356707
      px      :     0.104281
      py      :     0.150130
      dz2     :     0.020526  d :     0.094281
      dxz     :     0.013739
      dyz     :     0.024369
      dx2y2   :     0.016529
      dxy     :     0.019118
 49 O s       :     3.206776  s :     3.206776
      pz      :     1.507669  p :     4.492142
      px      :     1.339188
      py      :     1.645285
      dz2     :     0.009937  d :     0.095756
      dxz     :     0.036883
      dyz     :     0.014506
      dx2y2   :     0.021332
      dxy     :     0.013098
      f0      :     0.002738  f :     0.019255
      f+1     :     0.005364
      f-1     :     0.000760
      f+2     :     0.003321
      f-2     :     0.002922
      f+3     :     0.002267
      f-3     :     0.001883
 50 H s       :     0.608855  s :     0.608855
      pz      :     0.124650  p :     0.454147
      px      :     0.216306
      py      :     0.113191
      dz2     :     0.011014  d :     0.101203
      dxz     :     0.030074
      dyz     :     0.006361
      dx2y2   :     0.022739
      dxy     :     0.031014
 51 H s       :     0.599897  s :     0.599897
      pz      :     0.147622  p :     0.337502
      px      :     0.088852
      py      :     0.101028
      dz2     :     0.026028  d :     0.088771
      dxz     :     0.021849
      dyz     :     0.020194
      dx2y2   :     0.010132
      dxy     :     0.010568
 52 O s       :     3.207483  s :     3.207483
      pz      :     1.389407  p :     4.447866
      px      :     1.461562
      py      :     1.596896
      dz2     :     0.036457  d :     0.092437
      dxz     :     0.014789
      dyz     :     0.006019
      dx2y2   :     0.015234
      dxy     :     0.019939
      f0      :     0.007614  f :     0.020828
      f+1     :     0.002384
      f-1     :     0.002712
      f+2     :     0.000939
      f-2     :     0.001448
      f+3     :     0.002158
      f-3     :     0.003574
 53 H s       :     0.600067  s :     0.600067
      pz      :     0.074303  p :     0.344101
      px      :     0.142020
      py      :     0.127777
      dz2     :     0.011563  d :     0.091497
      dxz     :     0.015786
      dyz     :     0.009266
      dx2y2   :     0.029636
      dxy     :     0.025246
 54 H s       :     0.628221  s :     0.628221
      pz      :     0.181794  p :     0.389716
      px      :     0.096187
      py      :     0.111736
      dz2     :     0.034930  d :     0.101237
      dxz     :     0.030265
      dyz     :     0.034082
      dx2y2   :     0.000903
      dxy     :     0.001058
 55 O s       :     3.212631  s :     3.212631
      pz      :     1.549630  p :     4.438794
      px      :     1.509665
      py      :     1.379499
      dz2     :     0.018227  d :     0.110305
      dxz     :     0.028376
      dyz     :     0.021357
      dx2y2   :     0.008621
      dxy     :     0.033723
      f0      :     0.002636  f :     0.019312
      f+1     :     0.001921
      f-1     :     0.001767
      f+2     :     0.001314
      f-2     :     0.004472
      f+3     :     0.003785
      f-3     :     0.003416
 56 H s       :     0.599813  s :     0.599813
      pz      :     0.091595  p :     0.339115
      px      :     0.134734
      py      :     0.112786
      dz2     :     0.010527  d :     0.089004
      dxz     :     0.014323
      dyz     :     0.014680
      dx2y2   :     0.024849
      dxy     :     0.024626
 57 H s       :     0.595258  s :     0.595258
      pz      :     0.148407  p :     0.466123
      px      :     0.141126
      py      :     0.176590
      dz2     :     0.018972  d :     0.091972
      dxz     :     0.013927
      dyz     :     0.019641
      dx2y2   :     0.017603
      dxy     :     0.021829
 58 O s       :     3.228169  s :     3.228169
      pz      :     1.357972  p :     4.544155
      px      :     1.523622
      py      :     1.662561
      dz2     :     0.023838  d :     0.068816
      dxz     :     0.018816
      dyz     :     0.005110
      dx2y2   :     0.011315
      dxy     :     0.009736
      f0      :     0.004658  f :     0.016929
      f+1     :     0.004572
      f-1     :     0.000931
      f+2     :     0.002389
      f-2     :     0.001161
      f+3     :     0.001186
      f-3     :     0.002031
 59 H s       :     0.602523  s :     0.602523
      pz      :     0.147924  p :     0.341254
      px      :     0.093756
      py      :     0.099575
      dz2     :     0.029098  d :     0.088622
      dxz     :     0.027522
      dyz     :     0.026775
      dx2y2   :     0.002146
      dxy     :     0.003082
 60 H s       :     0.617888  s :     0.617888
      pz      :     0.106879  p :     0.471887
      px      :     0.233152
      py      :     0.131856
      dz2     :     0.016549  d :     0.102010
      dxz     :     0.022794
      dyz     :     0.007290
      dx2y2   :     0.026790
      dxy     :     0.028586
 61 O s       :     3.159933  s :     3.159933
      pz      :     1.513038  p :     4.427832
      px      :     1.328368
      py      :     1.586426
      dz2     :     0.017054  d :     0.087418
      dxz     :     0.023390
      dyz     :     0.014895
      dx2y2   :     0.027045
      dxy     :     0.005035
      f0      :     0.002298  f :     0.018718
      f+1     :     0.004264
      f-1     :     0.002012
      f+2     :     0.003855
      f-2     :     0.002328
      f+3     :     0.002941
      f-3     :     0.001020
 62 H s       :     0.619833  s :     0.619833
      pz      :     0.121594  p :     0.442966
      px      :     0.202474
      py      :     0.118898
      dz2     :     0.010573  d :     0.107986
      dxz     :     0.035250
      dyz     :     0.002737
      dx2y2   :     0.022779
      dxy     :     0.036647
 63 H s       :     0.632001  s :     0.632001
      pz      :     0.167472  p :     0.393550
      px      :     0.095642
      py      :     0.130436
      dz2     :     0.033818  d :     0.106738
      dxz     :     0.021818
      dyz     :     0.025857
      dx2y2   :     0.013796
      dxy     :     0.011449
 64 O s       :     3.220383  s :     3.220383
      pz      :     1.588548  p :     4.524911
      px      :     1.389614
      py      :     1.546749
      dz2     :     0.004845  d :     0.079989
      dxz     :     0.017717
      dyz     :     0.019650
      dx2y2   :     0.005973
      dxy     :     0.031804
      f0      :     0.001742  f :     0.016415
      f+1     :     0.002123
      f-1     :     0.000959
      f+2     :     0.000389
      f-2     :     0.004649
      f+3     :     0.002439
      f-3     :     0.004114
 65 H s       :     0.608565  s :     0.608565
      pz      :     0.121192  p :     0.355914
      px      :     0.112438
      py      :     0.122285
      dz2     :     0.020436  d :     0.093086
      dxz     :     0.017528
      dyz     :     0.016487
      dx2y2   :     0.017671
      dxy     :     0.020964
 66 H s       :     0.606723  s :     0.606723
      pz      :     0.115411  p :     0.425569
      px      :     0.152878
      py      :     0.157280
      dz2     :     0.011979  d :     0.091571
      dxz     :     0.017561
      dyz     :     0.013323
      dx2y2   :     0.024015
      dxy     :     0.024693
 67 O s       :     3.195608  s :     3.195608
      pz      :     1.333705  p :     4.457769
      px      :     1.507135
      py      :     1.616930
      dz2     :     0.022092  d :     0.092555
      dxz     :     0.029707
      dyz     :     0.010966
      dx2y2   :     0.017507
      dxy     :     0.012283
      f0      :     0.004321  f :     0.020256
      f+1     :     0.004370
      f-1     :     0.002688
      f+2     :     0.003256
      f-2     :     0.001915
      f+3     :     0.002627
      f-3     :     0.001079
 68 H s       :     0.616789  s :     0.616789
      pz      :     0.147337  p :     0.374762
      px      :     0.109557
      py      :     0.117868
      dz2     :     0.028867  d :     0.099495
      dxz     :     0.031207
      dyz     :     0.030551
      dx2y2   :     0.004452
      dxy     :     0.004417
 69 H s       :     0.598272  s :     0.598272
      pz      :     0.132283  p :     0.496878
      px      :     0.238798
      py      :     0.125797
      dz2     :     0.020457  d :     0.103008
      dxz     :     0.022967
      dyz     :     0.010601
      dx2y2   :     0.022373
      dxy     :     0.026610
 70 O s       :     3.187589  s :     3.187589
      pz      :     1.644957  p :     4.501665
      px      :     1.560006
      py      :     1.296701
      dz2     :     0.010049  d :     0.078988
      dxz     :     0.004919
      dyz     :     0.010992
      dx2y2   :     0.022157
      dxy     :     0.030871
      f0      :     0.001382  f :     0.016783
      f+1     :     0.001006
      f-1     :     0.002128
      f+2     :     0.000892
      f-2     :     0.002989
      f+3     :     0.005464
      f-3     :     0.002922
 71 H s       :     0.616011  s :     0.616011
      pz      :     0.109231  p :     0.419077
      px      :     0.117248
      py      :     0.192599
      dz2     :     0.008019  d :     0.095923
      dxz     :     0.004526
      dyz     :     0.029073
      dx2y2   :     0.023232
      dxy     :     0.031073
 72 H s       :     0.631975  s :     0.631975
      pz      :     0.149634  p :     0.458075
      px      :     0.164068
      py      :     0.144373
      dz2     :     0.017368  d :     0.107436
      dxz     :     0.017968
      dyz     :     0.019852
      dx2y2   :     0.028459
      dxy     :     0.023789
 73 O s       :     3.232521  s :     3.232521
      pz      :     1.577555  p :     4.513193
      px      :     1.394728
      py      :     1.540910
      dz2     :     0.007038  d :     0.072819
      dxz     :     0.020311
      dyz     :     0.011361
      dx2y2   :     0.020522
      dxy     :     0.013587
      f0      :     0.002273  f :     0.018070
      f+1     :     0.001062
      f-1     :     0.001169
      f+2     :     0.005740
      f-2     :     0.003815
      f+3     :     0.003637
      f-3     :     0.000373
 74 H s       :     0.597240  s :     0.597240
      pz      :     0.123959  p :     0.338968
      px      :     0.080994
      py      :     0.134015
      dz2     :     0.019205  d :     0.087256
      dxz     :     0.012109
      dyz     :     0.022503
      dx2y2   :     0.019277
      dxy     :     0.014160
 75 H s       :     0.628306  s :     0.628306
      pz      :     0.134323  p :     0.396153
      px      :     0.154304
      py      :     0.107526
      dz2     :     0.017653  d :     0.105188
      dxz     :     0.031533
      dyz     :     0.006931
      dx2y2   :     0.021410
      dxy     :     0.027661
 76 O s       :     3.178001  s :     3.178001
      pz      :     1.600326  p :     4.459034
      px      :     1.303522
      py      :     1.555186
      dz2     :     0.008766  d :     0.073876
      dxz     :     0.013695
      dyz     :     0.013455
      dx2y2   :     0.020417
      dxy     :     0.017544
      f0      :     0.001601  f :     0.017014
      f+1     :     0.001551
      f-1     :     0.000985
      f+2     :     0.002834
      f-2     :     0.003935
      f+3     :     0.004007
      f-3     :     0.002101
 77 H s       :     0.613829  s :     0.613829
      pz      :     0.108536  p :     0.359572
      px      :     0.150339
      py      :     0.100697
      dz2     :     0.009414  d :     0.095487
      dxz     :     0.032159
      dyz     :     0.001422
      dx2y2   :     0.021778
      dxy     :     0.030714
 78 H s       :     0.646024  s :     0.646024
      pz      :     0.167963  p :     0.466279
      px      :     0.119876
      py      :     0.178439
      dz2     :     0.025912  d :     0.113701
      dxz     :     0.016400
      dyz     :     0.023262
      dx2y2   :     0.028794
      dxy     :     0.019333
 79 O s       :     3.216279  s :     3.216279
      pz      :     1.311763  p :     4.483763
      px      :     1.513689
      py      :     1.658311
      dz2     :     0.037655  d :     0.088178
      dxz     :     0.022237
      dyz     :     0.007777
      dx2y2   :     0.014158
      dxy     :     0.006352
      f0      :     0.005492  f :     0.015599
      f+1     :     0.001922
      f-1     :     0.001299
      f+2     :     0.004085
      f-2     :     0.000461
      f+3     :     0.001882
      f-3     :     0.000457
 80 H s       :     0.622990  s :     0.622990
      pz      :     0.094088  p :     0.363595
      px      :     0.161196
      py      :     0.108311
      dz2     :     0.019269  d :     0.095150
      dxz     :     0.023004
      dyz     :     0.011592
      dx2y2   :     0.018988
      dxy     :     0.022298
 81 H s       :     0.608973  s :     0.608973
      pz      :     0.210870  p :     0.405347
      px      :     0.089624
      py      :     0.104853
      dz2     :     0.029683  d :     0.088672
      dxz     :     0.026818
      dyz     :     0.030944
      dx2y2   :     0.000401
      dxy     :     0.000826
 82 O s       :     3.215897  s :     3.215897
      pz      :     1.534360  p :     4.519856
      px      :     1.379310
      py      :     1.606186
      dz2     :     0.019662  d :     0.077207
      dxz     :     0.016729
      dyz     :     0.008794
      dx2y2   :     0.014303
      dxy     :     0.017718
      f0      :     0.000444  f :     0.017822
      f+1     :     0.004282
      f-1     :     0.003271
      f+2     :     0.000657
      f-2     :     0.003671
      f+3     :     0.000964
      f-3     :     0.004532
 83 H s       :     0.574547  s :     0.574547
      pz      :     0.096113  p :     0.450804
      px      :     0.219423
      py      :     0.135268
      dz2     :     0.008284  d :     0.094069
      dxz     :     0.024768
      dyz     :     0.005583
      dx2y2   :     0.027464
      dxy     :     0.027970
 84 H s       :     0.616358  s :     0.616358
      pz      :     0.190245  p :     0.420130
      px      :     0.100372
      py      :     0.129513
      dz2     :     0.031441  d :     0.097870
      dxz     :     0.018928
      dyz     :     0.023720
      dx2y2   :     0.011933
      dxy     :     0.011848
 85 O s       :     3.182510  s :     3.182510
      pz      :     1.540128  p :     4.426781
      px      :     1.362718
      py      :     1.523935
      dz2     :     0.011390  d :     0.109875
      dxz     :     0.037312
      dyz     :     0.013400
      dx2y2   :     0.018545
      dxy     :     0.029227
      f0      :     0.003214  f :     0.020675
      f+1     :     0.003623
      f-1     :     0.001394
      f+2     :     0.002763
      f-2     :     0.004800
      f+3     :     0.003120
      f-3     :     0.001761
 86 H s       :     0.601512  s :     0.601512
      pz      :     0.177834  p :     0.444605
      px      :     0.158602
      py      :     0.108170
      dz2     :     0.021809  d :     0.094844
      dxz     :     0.024517
      dyz     :     0.015988
      dx2y2   :     0.016480
      dxy     :     0.016050
 87 H s       :     0.620425  s :     0.620425
      pz      :     0.122928  p :     0.365537
      px      :     0.127462
      py      :     0.115147
      dz2     :     0.014879  d :     0.098178
      dxz     :     0.024632
      dyz     :     0.013601
      dx2y2   :     0.024149
      dxy     :     0.020918
 88 O s       :     3.181439  s :     3.181439
      pz      :     1.499448  p :     4.439055
      px      :     1.347886
      py      :     1.591722
      dz2     :     0.021032  d :     0.089359
      dxz     :     0.019943
      dyz     :     0.008433
      dx2y2   :     0.030123
      dxy     :     0.009828
      f0      :     0.002406  f :     0.018484
      f+1     :     0.005848
      f-1     :     0.001641
      f+2     :     0.001654
      f-2     :     0.002044
      f+3     :     0.001474
      f-3     :     0.003418
 89 H s       :     0.618487  s :     0.618487
      pz      :     0.105804  p :     0.428570
      px      :     0.199957
      py      :     0.122809
      dz2     :     0.008242  d :     0.103184
      dxz     :     0.031424
      dyz     :     0.002989
      dx2y2   :     0.026591
      dxy     :     0.033937
 90 H s       :     0.625655  s :     0.625655
      pz      :     0.171085  p :     0.388512
      px      :     0.096331
      py      :     0.121096
      dz2     :     0.035421  d :     0.104757
      dxz     :     0.022812
      dyz     :     0.027543
      dx2y2   :     0.009127
      dxy     :     0.009853
 91 O s       :     3.154713  s :     3.154713
      pz      :     1.596582  p :     4.353248
      px      :     1.440481
      py      :     1.316186
      dz2     :     0.017068  d :     0.117771
      dxz     :     0.032422
      dyz     :     0.008045
      dx2y2   :     0.030624
      dxy     :     0.029612
      f0      :     0.001567  f :     0.025016
      f+1     :     0.004733
      f-1     :     0.002190
      f+2     :     0.002870
      f-2     :     0.001342
      f+3     :     0.005259
      f-3     :     0.007055
 92 H s       :     0.605825  s :     0.605825
      pz      :     0.106785  p :     0.362595
      px      :     0.098412
      py      :     0.157397
      dz2     :     0.010422  d :     0.094634
      dxz     :     0.004137
      dyz     :     0.029101
      dx2y2   :     0.021110
      dxy     :     0.029864
 93 H s       :     0.620037  s :     0.620037
      pz      :     0.113923  p :     0.381676
      px      :     0.167648
      py      :     0.100105
      dz2     :     0.008621  d :     0.105373
      dxz     :     0.026256
      dyz     :     0.012086
      dx2y2   :     0.034214
      dxy     :     0.024196
 94 O s       :     3.212166  s :     3.212166
      pz      :     1.503498  p :     4.392517
      px      :     1.346161
      py      :     1.542858
      dz2     :     0.022855  d :     0.104323
      dxz     :     0.017539
      dyz     :     0.030300
      dx2y2   :     0.025196
      dxy     :     0.008433
      f0      :     0.003020  f :     0.021209
      f+1     :     0.003110
      f-1     :     0.002887
      f+2     :     0.004557
      f-2     :     0.003361
      f+3     :     0.003751
      f-3     :     0.000524
 95 H s       :     0.622431  s :     0.622431
      pz      :     0.109009  p :     0.369063
      px      :     0.158691
      py      :     0.101363
      dz2     :     0.009856  d :     0.098034
      dxz     :     0.032133
      dyz     :     0.002398
      dx2y2   :     0.023520
      dxy     :     0.030127
 96 H s       :     0.606041  s :     0.606041
      pz      :     0.141019  p :     0.338476
      px      :     0.078432
      py      :     0.119025
      dz2     :     0.025304  d :     0.090009
      dxz     :     0.015197
      dyz     :     0.022807
      dx2y2   :     0.015464
      dxy     :     0.011237
 97 O s       :     3.204561  s :     3.204561
      pz      :     1.442607  p :     4.499751
      px      :     1.624042
      py      :     1.433102
      dz2     :     0.016270  d :     0.072388
      dxz     :     0.014288
      dyz     :     0.016363
      dx2y2   :     0.020559
      dxy     :     0.004908
      f0      :     0.001661  f :     0.016344
      f+1     :     0.004468
      f-1     :     0.001695
      f+2     :     0.002926
      f-2     :     0.001435
      f+3     :     0.001638
      f-3     :     0.002522
 98 H s       :     0.636073  s :     0.636073
      pz      :     0.154949  p :     0.377616
      px      :     0.134904
      py      :     0.087763
      dz2     :     0.032958  d :     0.098723
      dxz     :     0.027146
      dyz     :     0.020146
      dx2y2   :     0.010334
      dxy     :     0.008139
 99 H s       :     0.609191  s :     0.609191
      pz      :     0.106918  p :     0.432967
      px      :     0.110181
      py      :     0.215867
      dz2     :     0.013754  d :     0.097184
      dxz     :     0.003983
      dyz     :     0.025334
      dx2y2   :     0.024701
      dxy     :     0.029412
100 O s       :     3.196689  s :     3.196689
      pz      :     1.434024  p :     4.389835
      px      :     1.412934
      py      :     1.542877
      dz2     :     0.016309  d :     0.112423
      dxz     :     0.021694
      dyz     :     0.020753
      dx2y2   :     0.029678
      dxy     :     0.023989
      f0      :     0.002227  f :     0.022120
      f+1     :     0.000770
      f-1     :     0.005454
      f+2     :     0.004185
      f-2     :     0.002179
      f+3     :     0.004483
      f-3     :     0.002822
101 H s       :     0.612899  s :     0.612899
      pz      :     0.136314  p :     0.339927
      px      :     0.076434
      py      :     0.127180
      dz2     :     0.028163  d :     0.091037
      dxz     :     0.016634
      dyz     :     0.026292
      dx2y2   :     0.011112
      dxy     :     0.008837
102 H s       :     0.615056  s :     0.615056
      pz      :     0.091819  p :     0.354404
      px      :     0.160821
      py      :     0.101764
      dz2     :     0.015102  d :     0.094399
      dxz     :     0.023429
      dyz     :     0.006734
      dx2y2   :     0.023303
      dxy     :     0.025830
103 O s       :     3.199247  s :     3.199247
      pz      :     1.392129  p :     4.441524
      px      :     1.590716
      py      :     1.458679
      dz2     :     0.020707  d :     0.111010
      dxz     :     0.035093
      dyz     :     0.018772
      dx2y2   :     0.027359
      dxy     :     0.009079
      f0      :     0.004424  f :     0.020867
      f+1     :     0.004110
      f-1     :     0.001662
      f+2     :     0.003985
      f-2     :     0.001957
      f+3     :     0.000966
      f-3     :     0.003763
104 H s       :     0.608898  s :     0.608898
      pz      :     0.154295  p :     0.357068
      px      :     0.117657
      py      :     0.085116
      dz2     :     0.031232  d :     0.095203
      dxz     :     0.029407
      dyz     :     0.024085
      dx2y2   :     0.005896
      dxy     :     0.004584
105 H s       :     0.615539  s :     0.615539
      pz      :     0.098347  p :     0.419462
      px      :     0.106815
      py      :     0.214301
      dz2     :     0.014835  d :     0.096408
      dxz     :     0.004593
      dyz     :     0.023649
      dx2y2   :     0.024093
      dxy     :     0.029239
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 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      6.4631     6.0000    -0.4631     3.9476     3.9476     0.0000
  1 H      0.8283     1.0000     0.1717     0.9834     0.9834     0.0000
  2 H      0.7701     1.0000     0.2299     0.9496     0.9496    -0.0000
  3 C      6.1060     6.0000    -0.1060     3.4206     3.4206    -0.0000
  4 H      0.8256     1.0000     0.1744     0.9824     0.9824    -0.0000
  5 H      0.8802     1.0000     0.1198     1.0335     1.0335    -0.0000
  6 C      6.2080     6.0000    -0.2080     3.3766     3.3766    -0.0000
  7 H      0.8307     1.0000     0.1693     0.9828     0.9828    -0.0000
  8 H      0.8211     1.0000     0.1789     0.9545     0.9545     0.0000
  9 C      6.1115     6.0000    -0.1115     3.5368     3.5368    -0.0000
 10 H      0.7592     1.0000     0.2408     0.9406     0.9406    -0.0000
 11 H      0.8113     1.0000     0.1887     0.9659     0.9659    -0.0000
 12 O      8.5564     8.0000    -0.5564     1.8837     1.8837    -0.0000
 13 H      0.7839     1.0000     0.2161     0.9803     0.9803    -0.0000
 14 O      8.4903     8.0000    -0.4903     1.7585     1.7585     0.0000
 15 H      0.7680     1.0000     0.2320     0.9875     0.9875     0.0000
 16 O      8.5496     8.0000    -0.5496     2.0001     2.0001    -0.0000
 17 H      0.7371     1.0000     0.2629     0.9634     0.9634    -0.0000
 18 H      0.6933     1.0000     0.3067     0.9080     0.9080    -0.0000
 19 O      8.6170     8.0000    -0.6170     2.0192     2.0192     0.0000
 20 H      0.7198     1.0000     0.2802     0.9265     0.9265     0.0000
 21 H      0.7402     1.0000     0.2598     0.9696     0.9696     0.0000
 22 O      8.7244     8.0000    -0.7244     1.9915     1.9915    -0.0000
 23 H      0.6201     1.0000     0.3799     0.8699     0.8699    -0.0000
 24 H      0.7165     1.0000     0.2835     0.9609     0.9609    -0.0000
 25 O      8.5791     8.0000    -0.5791     1.9553     1.9553    -0.0000
 26 H      0.7702     1.0000     0.2298     0.9989     0.9989     0.0000
 27 H      0.6752     1.0000     0.3248     0.9145     0.9145    -0.0000
 28 O      8.5852     8.0000    -0.5852     2.0416     2.0416    -0.0000
 29 H      0.6558     1.0000     0.3442     0.8944     0.8944     0.0000
 30 H      0.7716     1.0000     0.2284     0.9651     0.9651     0.0000
 31 O      8.5494     8.0000    -0.5494     1.8387     1.8387    -0.0000
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554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0156 B(  0-C ,  2-H ) :   1.0325 B(  0-C ,  3-C ) :   0.6836 
B(  0-C , 14-O ) :   0.8430 B(  3-C ,  4-H ) :   1.0192 B(  3-C ,  5-H ) :   1.0185 
B(  3-C ,  6-C ) :   0.7306 B(  3-C ,  9-C ) :   0.1037 B(  6-C ,  7-H ) :   1.0164 
B(  6-C ,  8-H ) :   0.9716 B(  6-C ,  9-C ) :   0.7677 B(  9-C , 10-H ) :   0.9952 
B(  9-C , 11-H ) :   0.9830 B(  9-C , 12-O ) :   0.8058 B( 12-O , 13-H ) :   0.9529 
B( 14-O , 15-H ) :   0.9326 B( 16-O , 17-H ) :   0.9375 B( 16-O , 18-H ) :   0.9129 
B( 19-O , 20-H ) :   0.9543 B( 19-O , 21-H ) :   0.9263 B( 22-O , 23-H ) :   0.8375 
B( 22-O , 24-H ) :   0.9342 B( 25-O , 26-H ) :   0.9564 B( 25-O , 27-H ) :   0.8820 
B( 28-O , 29-H ) :   0.8364 B( 28-O , 30-H ) :   0.9627 B( 31-O , 32-H ) :   0.9263 
B( 31-O , 33-H ) :   0.9528 B( 34-O , 35-H ) :   0.9611 B( 34-O , 36-H ) :   0.9565 
B( 37-O , 38-H ) :   0.9165 B( 37-O , 39-H ) :   0.9106 B( 40-O , 41-H ) :   0.8966 
B( 40-O , 42-H ) :   0.9303 B( 43-O , 44-H ) :   0.8258 B( 43-O , 45-H ) :   0.9756 
B( 46-O , 47-H ) :   0.8994 B( 46-O , 48-H ) :   0.9339 B( 49-O , 50-H ) :   0.9072 
B( 49-O , 51-H ) :   0.9322 B( 52-O , 53-H ) :   0.9268 B( 52-O , 54-H ) :   0.9395 
B( 55-O , 56-H ) :   0.9000 B( 55-O , 57-H ) :   0.8589 B( 58-O , 59-H ) :   0.9509 
B( 58-O , 60-H ) :   0.9564 B( 61-O , 62-H ) :   0.9851 B( 61-O , 63-H ) :   0.9997 
B( 64-O , 65-H ) :   0.9317 B( 64-O , 66-H ) :   0.9112 B( 67-O , 68-H ) :   0.9417 
B( 67-O , 69-H ) :   0.8101 B( 70-O , 71-H ) :   0.8663 B( 70-O , 72-H ) :   0.8523 
B( 73-O , 74-H ) :   0.9153 B( 73-O , 75-H ) :   0.9973 B( 76-O , 77-H ) :   0.9628 
B( 76-O , 78-H ) :   0.9904 B( 79-O , 80-H ) :   0.9311 B( 79-O , 81-H ) :   0.8528 
B( 82-O , 83-H ) :   0.8573 B( 82-O , 84-H ) :   0.9601 B( 85-O , 86-H ) :   0.8525 
B( 85-O , 87-H ) :   0.9526 B( 88-O , 89-H ) :   0.9340 B( 88-O , 90-H ) :   0.9855 
B( 91-O , 92-H ) :   0.9226 B( 91-O , 93-H ) :   0.9642 B( 94-O , 95-H ) :   0.9553 
B( 94-O , 96-H ) :   0.9283 B( 97-O , 98-H ) :   0.9708 B( 97-O , 99-H ) :   0.8741 
B(100-O ,101-H ) :   0.9290 B(100-O ,102-H ) :   0.9406 B(103-O ,104-H ) :   0.9262 
B(103-O ,105-H ) :   0.9364 

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

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

Total SCF time: 0 days 0 hours 10 min 37 sec 

Total time                  ....     637.507 sec
Sum of individual times     ....     618.383 sec  ( 97.0%)

Fock matrix formation       ....     542.562 sec  ( 85.1%)
  Split-RI-J                ....      46.751 sec  (  8.6% of F)
  Chain of spheres X        ....     454.613 sec  ( 83.8% of F)
  XC integration            ....      31.154 sec  (  5.7% of F)
    Basis function eval.    ....       5.317 sec  ( 17.1% of XC)
    Density eval.           ....      12.053 sec  ( 38.7% of XC)
    XC-Functional eval.     ....       0.287 sec  (  0.9% of XC)
    XC-Potential eval.      ....       6.970 sec  ( 22.4% of XC)
Diagonalization             ....      13.636 sec  (  2.1%)
Density matrix formation    ....       2.239 sec  (  0.4%)
Population analysis         ....       3.441 sec  (  0.5%)
Initial guess               ....       5.546 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.816 sec  (  2.2%)
SOSCF solution              ....      14.856 sec  (  2.3%)
Grid generation             ....      22.287 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1081.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2766.265116012355
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.6 sec)
RI-J gradient            (SHARK) ... done (  9.9 sec)
COSX-gradient                    ... done (119.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1521 FIXED CARTESIAN COORDINATES
   1   C   :   -0.011765894    0.027926295    0.024266559
   2   H   :   -0.007960066   -0.027061916   -0.013170381
   3   H   :    0.008876120    0.001630993   -0.004246116
   4   C   :    0.020091739    0.012477077    0.016547809
   5   H   :   -0.005811273   -0.007862836    0.010104899
   6   H   :   -0.011148912    0.005287464   -0.007690866
   7   C   :   -0.005316621   -0.003390477   -0.002174887
   8   H   :    0.011498522   -0.012910409   -0.000157847
   9   H   :   -0.011932275   -0.002380616   -0.010501926
  10   C   :    0.008517039   -0.004930814   -0.008888408
  11   H   :    0.008520229   -0.001147905   -0.003235363
  12   H   :   -0.016288711    0.010666070   -0.003529608
  13   O   :    0.007175908    0.017541860   -0.010101640
  14   H   :    0.000992450   -0.007682541    0.006455174
  15   O   :    0.006626628    0.017328278    0.003364859
  16   H   :    0.002318379   -0.012445659   -0.002069592
  17   O   :    0.003272888    0.003244323   -0.004147978
  18   H   :    0.003220883   -0.001094739   -0.002041638
  19   H   :    0.001174953   -0.001669518    0.007151992
  20   O   :    0.007369264    0.006109029   -0.001502627
  21   H   :   -0.015830406    0.021301509    0.004888579
  22   H   :    0.014477934   -0.025069348   -0.003277285
  23   O   :   -0.008641342   -0.017525420    0.000999765
  24   H   :   -0.003227477    0.021576446   -0.017653570
  25   H   :    0.010358961   -0.006068970    0.008714799
  26   O   :   -0.009246302    0.029434343   -0.031462690
  27   H   :   -0.006769294   -0.007949282    0.020426232
  28   H   :    0.010793428   -0.015009374    0.005213617
  29   O   :    0.041497492   -0.012028310    0.024652017
  30   H   :    0.007746202   -0.004222003   -0.005959307
  31   H   :   -0.049708251    0.009353006   -0.020072753
  32   O   :   -0.022988778   -0.029669717    0.013472514
  33   H   :    0.021959112    0.026772619   -0.011013606
  34   H   :   -0.006915649    0.002298738    0.001381342
  35   O   :    0.028884123   -0.020061809    0.021378246
  36   H   :   -0.008843238    0.019166912    0.004686320
  37   H   :   -0.021414000    0.001323285   -0.022731483
  38   O   :    0.011455790    0.005097730    0.007032557
  39   H   :   -0.006242219    0.001473973   -0.004388152
  40   H   :    0.003746736    0.001639091    0.004745023
  41   O   :    0.011079144    0.016524344   -0.010550221
  42   H   :    0.005304868   -0.001175353   -0.007505490
  43   H   :   -0.011461548   -0.008254698    0.004608230
  44   O   :   -0.021094884   -0.002864412    0.021773045
  45   H   :    0.009853848    0.006693214   -0.007331412
  46   H   :    0.002761963   -0.000607716   -0.011839261
  47   O   :   -0.001145028    0.004613866   -0.013574945
  48   H   :    0.002300250    0.011195676    0.016265380
  49   H   :    0.005641411   -0.001591294   -0.012740724
  50   O   :    0.029711009    0.012806667   -0.008415537
  51   H   :   -0.008237533    0.005999781    0.000022378
  52   H   :   -0.010894202   -0.006682922    0.013508613
  53   O   :   -0.026098957   -0.007524460    0.003863012
  54   H   :    0.007712858    0.008860647   -0.003963632
  55   H   :    0.001987093    0.002782419   -0.006538923
  56   O   :    0.016233398   -0.010529179   -0.001420600
  57   H   :   -0.012778976    0.007388056   -0.007192989
  58   H   :    0.001601948   -0.011711156    0.007516695
  59   O   :   -0.010451601    0.011307903   -0.031650013
  60   H   :   -0.007864795    0.000458715    0.018654843
  61   H   :    0.010595692   -0.005184919    0.010125536
  62   O   :   -0.025969892   -0.010814741    0.035024383
  63   H   :    0.038493367    0.001392468   -0.003120413
  64   H   :   -0.016161615    0.009420037   -0.019277588
  65   O   :    0.001264121    0.005569094   -0.003128584
  66   H   :   -0.002310217   -0.008618483    0.000787707
  67   H   :    0.017705138   -0.007481649    0.002914620
  68   O   :   -0.008917016    0.007393297   -0.009357546
  69   H   :   -0.009051945    0.003555854   -0.014062802
  70   H   :    0.014172908    0.001634875    0.018850665
  71   O   :   -0.018187629   -0.026622990    0.011643991
  72   H   :   -0.001832257    0.006165046    0.005000149
  73   H   :    0.016099185    0.021018085   -0.015064556
  74   O   :    0.027170579    0.026575031   -0.020011198
  75   H   :   -0.007565695   -0.023409957    0.023942504
  76   H   :   -0.022330235   -0.011432769   -0.002626046
  77   O   :    0.025421170   -0.035611523    0.025608788
  78   H   :   -0.002986955   -0.006232372    0.002976121
  79   H   :   -0.021773092    0.031480812   -0.022950655
  80   O   :    0.003194010    0.003715388   -0.019549732
  81   H   :    0.009070077   -0.004159544   -0.008521088
  82   H   :   -0.010423794   -0.006828618    0.033281232
  83   O   :   -0.007116376    0.001515294   -0.003535042
  84   H   :    0.002679733   -0.008564645    0.010978213
  85   H   :    0.003723394   -0.009840130    0.000383294
  86   O   :    0.001516569   -0.000357778   -0.009161411
  87   H   :    0.002556622   -0.003646646    0.012199196
  88   H   :    0.006996199   -0.000294559    0.004657732
  89   O   :   -0.007988808    0.004181085    0.020683438
  90   H   :    0.021659115   -0.004659587   -0.000437064
  91   H   :   -0.017316782   -0.006919001   -0.018477366
  92   O   :   -0.005514056   -0.029338036    0.011263141
  93   H   :   -0.007785873    0.005224063   -0.001120753
  94   H   :    0.023288965    0.016844358    0.001641208
  95   O   :   -0.001932077   -0.017956856   -0.027204923
  96   H   :   -0.003632522    0.002898327    0.006908201
  97   H   :   -0.003283905    0.012237382    0.019288443
  98   O   :    0.009722865   -0.007043794   -0.002756555
  99   H   :   -0.004177742    0.001275906    0.001911982
 100   H   :   -0.002013917    0.003279491    0.002606113
 101   O   :    0.003482404    0.022584843    0.011462162
 102   H   :    0.014177300   -0.011309358   -0.016748898
 103   H   :   -0.004943311   -0.000128292    0.009483292
 104   O   :   -0.015265922    0.006157859    0.011568737
 105   H   :   -0.000033648   -0.002003621   -0.003625220
 106   H   :    0.000133543   -0.001339431   -0.003516060
 107   Q   :    0.231481473    0.015066184    0.058799531
 108   Q   :   -0.114820488   -0.095847421   -0.236380737
 109   Q   :   -0.130868379    0.078393028    0.181673985
 110   Q   :    0.038992531   -0.277747001   -0.018575437
 111   Q   :   -0.148410144    0.140251392    0.251886246
 112   Q   :    0.105688660    0.144955123   -0.233308359
 113   Q   :   -0.155636126    0.203895825   -0.141100824
 114   Q   :   -0.120528640   -0.205881003    0.186044704
 115   Q   :    0.272655424    0.005280934   -0.046840679
 116   Q   :   -0.187227887    0.096120845    0.203610871
 117   Q   :    0.141815155   -0.245414468    0.031212317
 118   Q   :    0.048889281    0.155629720   -0.227882919
 119   Q   :    0.185052607    0.191332318    0.034318024
 120   Q   :   -0.267540667    0.013793953    0.008545130
 121   Q   :    0.083992543   -0.207173634   -0.032042955
 122   Q   :    0.237684039    0.088624265   -0.154395239
 123   Q   :   -0.022929728   -0.253032092    0.136838166
 124   Q   :   -0.216687578    0.162713986    0.020413418
 125   Q   :    0.062824658    0.273275674   -0.027792580
 126   Q   :   -0.256068787   -0.130155948    0.028425475
 127   Q   :    0.188061341   -0.141272629   -0.012133072
 128   Q   :    0.092706589    0.053522930    0.285245172
 129   Q   :   -0.275617115    0.060488062   -0.076000723
 130   Q   :    0.183162788   -0.105704439   -0.207812274
 131   Q   :   -0.028279979   -0.181889669   -0.189815457
 132   Q   :    0.088901945   -0.029995175    0.279413982
 133   Q   :   -0.059386691    0.218773490   -0.091437297
 134   Q   :    0.055194258   -0.211972087    0.167734492
 135   Q   :   -0.027086640    0.238702089    0.066246388
 136   Q   :   -0.027196170   -0.032924346   -0.234241018
 137   Q   :   -0.309600814   -0.025591115    0.045007407
 138   Q   :    0.162220016    0.160728515    0.249194782
 139   Q   :    0.157258754   -0.136656496   -0.292189202
 140   Q   :    0.262034624    0.011720553    0.059478526
 141   Q   :   -0.222072057    0.046538923    0.117097930
 142   Q   :   -0.035787065   -0.054209940   -0.181282297
 143   Q   :   -0.194634351   -0.079173511   -0.181721641
 144   Q   :   -0.057213796    0.231776738    0.193971566
 145   Q   :    0.239089987   -0.150253009   -0.012119606
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 425   Q   :    0.172960341    0.125186909   -0.186963626
 426   Q   :   -0.146602982    0.133148904    0.181234975
 427   Q   :   -0.033415764   -0.268198804   -0.011727321
 428   Q   :    0.187364418    0.070923587   -0.225662955
 429   Q   :    0.054171228    0.159754674    0.273708178
 430   Q   :   -0.235470772   -0.213869208   -0.047068730
 431   Q   :   -0.062639760    0.098098134   -0.245599586
 432   Q   :   -0.057504148   -0.279461421    0.077898493
 433   Q   :    0.131877489    0.187457439    0.172536187
 434   Q   :   -0.183042428    0.019815697   -0.235548684
 435   Q   :    0.054544314   -0.231202777    0.127434444
 436   Q   :    0.123987488    0.210805422    0.113450843
 437   Q   :   -0.145484853   -0.006924837    0.267861541
 438   Q   :    0.301759518    0.056840222   -0.003497141
 439   Q   :   -0.148510461   -0.051995292   -0.271835855
 440   Q   :   -0.089067309   -0.213866463    0.133265598
 441   Q   :    0.259162244    0.050873451   -0.070327354
 442   Q   :   -0.172356120    0.172690384   -0.060764653
 443   Q   :    0.091420499   -0.145399530   -0.216709346
 444   Q   :   -0.178156548   -0.037931604    0.154024454
 445   Q   :    0.079703607    0.172857136    0.058813674
 446   Q   :   -0.154359783   -0.176579024    0.159029046
 447   Q   :    0.021032544    0.291294181    0.045664579
 448   Q   :    0.139948723   -0.118383627   -0.211392769
 449   Q   :   -0.003988979   -0.253983014    0.148842507
 450   Q   :    0.150866525    0.057884434   -0.254776665
 451   Q   :   -0.134249542    0.187740563    0.106483238
 452   Q   :   -0.022448363   -0.222800828    0.013988643
 453   Q   :   -0.154513073    0.191223610   -0.044407042
 454   Q   :    0.180415389    0.059074132    0.046403310
 455   Q   :   -0.041057929    0.188727142    0.165421709
 456   Q   :    0.241682987   -0.051091621   -0.148116573
 457   Q   :   -0.202745855   -0.145496148   -0.038881024
 458   Q   :    0.159752716   -0.059099253    0.195999210
 459   Q   :   -0.177789656   -0.159850463   -0.113310584
 460   Q   :    0.020047222    0.224994342   -0.081808245
 461   Q   :    0.069264826    0.281763401    0.015080367
 462   Q   :    0.122316242   -0.227702302    0.117845458
 463   Q   :   -0.193086724   -0.042175893   -0.136822999
 464   Q   :   -0.124676276   -0.057814441    0.243537237
 465   Q   :   -0.115330988    0.137654293   -0.188837231
 466   Q   :    0.258862837   -0.086121366   -0.054279813
 467   Q   :   -0.091549726    0.286303029    0.022119685
 468   Q   :    0.150215439   -0.104975748   -0.223340266
 469   Q   :   -0.055335230   -0.170391065    0.196689850
 470   Q   :   -0.221054215   -0.149306493   -0.167010570
 471   Q   :    0.251789370    0.054977881   -0.098362437
 472   Q   :   -0.039263771    0.092680472    0.263872390
 473   Q   :   -0.106955293    0.070977893    0.281866450
 474   Q   :   -0.148321514    0.053176626   -0.259648753
 475   Q   :    0.252314681   -0.109512736   -0.011543143
 476   Q   :   -0.194055193    0.075368129   -0.207473530
 477   Q   :    0.309613410    0.009066504   -0.049794016
 478   Q   :   -0.120497070   -0.089903087    0.268652428
 479   Q   :   -0.285625034    0.034996929    0.092154307
 480   Q   :    0.149362543   -0.238433801    0.009643765
 481   Q   :    0.127792461    0.190974706   -0.100625811
 482   Q   :   -0.081127414   -0.180072591    0.229621305
 483   Q   :   -0.168765353    0.199989099   -0.106749567
 484   Q   :    0.246939683   -0.014153512   -0.115852553
 485   Q   :   -0.241722112   -0.022728610   -0.108551399
 486   Q   :    0.178769771    0.215341770   -0.037396771
 487   Q   :    0.065037365   -0.185132033    0.145812823
 488   Q   :    0.110265312   -0.020677592    0.268392229
 489   Q   :   -0.270270836   -0.125057143   -0.071026610
 490   Q   :    0.158038765    0.151265314   -0.205711456
 491   Q   :   -0.188675120   -0.200585138   -0.035022523
 492   Q   :    0.252508073   -0.017425330    0.093102864
 493   Q   :   -0.063499311    0.214877500   -0.049346557
 494   Q   :    0.006898785    0.276676152   -0.072065772
 495   Q   :   -0.005573115   -0.249536044   -0.180725237
 496   Q   :    0.004893031   -0.025996820    0.260114145
 497   Q   :   -0.094233393   -0.105199585    0.276660540
 498   Q   :    0.201929582   -0.131758343   -0.143419942
 499   Q   :   -0.103297036    0.244416820   -0.135770336
 500   Q   :   -0.165867143   -0.245874153    0.058093137
 501   Q   :   -0.163166977    0.261254895   -0.095201869
 502   Q   :    0.325065734   -0.013764407    0.042884553
 503   Q   :   -0.021723498   -0.100492841   -0.218482038
 504   Q   :    0.234384753    0.069182483    0.139041991
 505   Q   :   -0.220254756    0.038998412    0.075773124
 506   Q   :    0.008137855   -0.238818868   -0.069773442
 507   Q   :    0.136428657    0.188473787   -0.042893282
 508   Q   :   -0.146815272    0.053929183    0.100797618
 509   Q   :   -0.215798884    0.143149908   -0.132112112
 510   Q   :    0.023514176   -0.011699740    0.264496693
 511   Q   :    0.189219459   -0.126045888   -0.136594623
 512   Q   :   -0.020147507    0.311922676    0.013277877
 513   Q   :    0.273557123   -0.134260145    0.069070611
 514   Q   :   -0.248157702   -0.177664308   -0.086744502
 515   Q   :    0.146334680    0.025703501    0.203766385
 516   Q   :   -0.192079260   -0.222429250   -0.050812238
 517   Q   :    0.036991313    0.197638177   -0.149782568
 518   Q   :   -0.178471228   -0.193161465   -0.090067210
 519   Q   :    0.124237147    0.016905820    0.234116289
 520   Q   :    0.056136394    0.180998436   -0.145704880
 521   Q   :   -0.154748178   -0.065895419    0.222279943
 522   Q   :    0.098427785   -0.199602501   -0.225888343
 523   Q   :    0.069212138    0.263450933   -0.001235504
 524   Q   :    0.028814077    0.048851479   -0.282393223
 525   Q   :    0.002400935   -0.278532034    0.101546601
 526   Q   :   -0.017482485    0.234258112    0.184444214
 527   Q   :   -0.211389790   -0.089774319    0.149175539
 528   Q   :    0.017615951    0.093564893   -0.203099184
 529   Q   :    0.192736642   -0.003571990    0.060122120
 530   Q   :    0.033064046    0.208509947   -0.145626481
 531   Q   :   -0.211014339   -0.067986408    0.199194037
 532   Q   :    0.169353371   -0.133069519   -0.054096483
 533   Q   :    0.275319705   -0.056120857    0.024972181
 534   Q   :   -0.196758687   -0.116831477    0.116453634
 535   Q   :   -0.067587445    0.183180153   -0.135337811
 536   Q   :   -0.127380043   -0.179419532   -0.199454483
 537   Q   :    0.242710506    0.144911367   -0.044254909
 538   Q   :   -0.113960592    0.024380903    0.243530235
 539   Q   :    0.081997764    0.009961444    0.288138614
 540   Q   :    0.176667190    0.093948457   -0.207655023
 541   Q   :   -0.265844094   -0.108403282   -0.081866929
 542   Q   :    0.160073932    0.202136600    0.082617229
 543   Q   :   -0.083662935   -0.197689996    0.155139690
 544   Q   :   -0.074075186    0.002319227   -0.249132774
 545   Q   :   -0.142651734   -0.077755249   -0.242985937
 546   Q   :    0.230508060    0.133605790    0.007313578
 547   Q   :   -0.083300586   -0.048355546    0.236302222
 548   Q   :    0.177350601    0.078033428   -0.203948349
 549   Q   :   -0.176347127   -0.231424292   -0.042572202
 550   Q   :   -0.002473564    0.161790909    0.247865722
 551   Q   :    0.252803075    0.037866546   -0.104689824
 552   Q   :   -0.148143527   -0.211490003   -0.022667107
 553   Q   :   -0.095343250    0.174960079    0.116664397
 554   Q   :    0.186743146   -0.047465995   -0.234860616
 555   Q   :   -0.269500677   -0.215079182   -0.069306198
 556   Q   :    0.080179315    0.275661664    0.287423361
 557   Q   :    0.079215078   -0.220621274   -0.161587379
 558   Q   :    0.154999305    0.179117986    0.147600593
 559   Q   :   -0.240986023    0.037496880    0.024422046
 560   Q   :    0.260097273   -0.121327767    0.083357975
 561   Q   :   -0.152230921   -0.063832074   -0.251466216
 562   Q   :   -0.109163544    0.180638500    0.166715698
 563   Q   :    0.198373338   -0.149926621    0.109638601
 564   Q   :   -0.263285747   -0.089125612   -0.107380754
 565   Q   :    0.054957798    0.225520753   -0.004268485
 566   Q   :    0.071031125    0.280407632   -0.172220636
 567   Q   :   -0.309599653   -0.096628009   -0.018725201
 568   Q   :    0.235066428   -0.185192028    0.184133215
 569   Q   :   -0.052747073   -0.116681621   -0.260995642
 570   Q   :    0.250541262    0.087541382    0.099832287
 571   Q   :   -0.194557737    0.031100848    0.156271785
 572   Q   :    0.182317783    0.114736767   -0.185820646
 573   Q   :   -0.122511417   -0.258305272   -0.010203705
 574   Q   :   -0.055972525    0.147126828    0.199937628
 575   Q   :   -0.111808246   -0.117179560    0.214783538
 576   Q   :    0.166420066    0.165094371    0.005216749
 577   Q   :   -0.054750177   -0.055552000   -0.211916351
 578   Q   :    0.049105082    0.240936079   -0.096481799
 579   Q   :   -0.169671777   -0.232411161   -0.142703413
 580   Q   :    0.114972128   -0.018675323    0.234037492
 581   Q   :   -0.230555349    0.092652938   -0.126181712
 582   Q   :    0.062206684   -0.020517198    0.247864895
 583   Q   :    0.159898271   -0.070000354   -0.125194726
 584   Q   :    0.187755524    0.221293272    0.001363936
 585   Q   :    0.032389350   -0.246463950   -0.164010787
 586   Q   :   -0.219982021    0.036483655    0.163297686
 587   Q   :   -0.259833578    0.042673799   -0.114588621
 588   Q   :    0.113052794   -0.262724150    0.100355673
 589   Q   :    0.146453076    0.228843111    0.024654884
 590   Q   :   -0.012786162   -0.201410162   -0.167357234
 591   Q   :   -0.237602775    0.095610191    0.167982394
 592   Q   :    0.244902776    0.113083395    0.012085115
 593   Q   :   -0.251331536    0.104798105   -0.047799620
 594   Q   :    0.096597191   -0.244359431   -0.053773559
 595   Q   :    0.153434309    0.144521581    0.107168253
 596   Q   :    0.273947609   -0.011321395    0.081205572
 597   Q   :   -0.131354952   -0.155285696   -0.171072843
 598   Q   :   -0.130563441    0.179073944    0.088407363
 599   Q   :    0.062658181    0.245185697    0.148845280
 600   Q   :    0.051416218   -0.041779704   -0.263868682
 601   Q   :   -0.111966661   -0.208281707    0.126448143
 602   Q   :   -0.070979626   -0.184179449    0.220597123
 603   Q   :    0.000160525    0.247440471   -0.015179376
 604   Q   :    0.075437579   -0.067099924   -0.202391040
 605   Q   :   -0.091692854   -0.188359935    0.158205530
 606   Q   :    0.185275625   -0.000301230   -0.172989223
 607   Q   :   -0.097514153    0.195476900    0.020965718
 608   Q   :   -0.133386624    0.238878552    0.166660251
 609   Q   :   -0.041397792   -0.048377823   -0.275050153
 610   Q   :    0.176594162   -0.187443874    0.115243284
 611   Q   :    0.143514271   -0.173793832    0.172935030
 612   Q   :   -0.048990239   -0.061675738   -0.272506054
 613   Q   :   -0.101505379    0.230360923    0.088246807

Difference to translation invariance:
           :    0.0000547638   -0.0007572597    0.0000852443

Difference to rotation invariance:
           :    0.0262638118   -0.0086278931   -0.0174776674

Norm of the cartesian gradient     ...    6.2513818292
RMS gradient                       ...    0.1457757087
MAX gradient                       ...    0.3250657345

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

Total SCF gradient time            ...      189.351 sec

One electron gradient       ....      22.609 sec  ( 11.9%)
RI-J Coulomb gradient       ....       9.924 sec  (  5.2%)
COSX gradient               ....     119.558 sec  ( 63.1%)
XC gradient                 ....      14.127 sec  (  7.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 792.3 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                                         ... final093.orca.gbw
Electron density                                ... final093.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.882564, 18.905920 19.648050)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20829       1.35688       1.17588
Nuclear contribution   :     -1.00621     -19.26871      13.59081
                        -----------------------------------------
Total Dipole Moment    :     -0.79792     -17.91183      14.76669
                        -----------------------------------------
Magnitude (a.u.)       :     23.22769
Magnitude (Debye)      :     59.04010



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002008     0.001311     0.001202 
Rotational constants in MHz :    60.205904    39.314138    36.030577 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    17.745877   -14.602512     3.372841 
x,y,z [Debye]:    45.106435   -37.116637     8.573081 

 

Timings for individual modules:

Sum of individual times         ...      847.980 sec (=  14.133 min)
GTO integral calculation        ...       12.692 sec (=   0.212 min)   1.5 %
SCF iterations                  ...      641.893 sec (=  10.698 min)  75.7 %
SCF Gradient evaluation         ...      193.394 sec (=   3.223 min)  22.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 15 seconds 815 msec
